CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192787 (2535218)

Formula C₄₅H₆₀N₂O₁₃

MW 836.97

InChIKey MMSVLIKDIPHLMK-UXVJKGHBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 60

Number_Rings 4

Number_Bonds 123

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 11

ONatoms 15

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 5.42

logP 4.6583

PSA 212.31

MR 224.66

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.00884

PM7_Total_Energy_ev -10546.49101

PM7_Electronic_Energy_ev -127176.98139

PM7_Dipole_Debye 3.63604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 770.89

PM7_COSMO_Volue_cubic_ang 1047.1

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 2.904011232109521

OPENEYE_Name (2~{S})-~{N}-[(2~{E},4~{E},6~{S},7~{R})-7-[(3~{a}~{R},4~{S},6~{R},6~{a}~{S})-6-[(1~{E},3~{E},5~{E})-7-(4-hydroxy-1-methyl-2-oxo-3-pyridyl)-6-methyl-7-oxo-hepta-1,3,5-trienyl]-2-oxo-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxy-5-methyl-octa-2,4-dienyl]-2-[(2~{R},3~{R},4~{R},6~{S})-2,3,4-trihydroxy-5,5-dimethyl-6-[(1~{E},3~{Z})-penta-1,3-dienyl]tetrahydropyran-2-yl]butanamide

SMILES c1cn(c(=O)c(c1O)C(=O)C(=CC=CC=CC2C3C(C(O2)C(C)C(C(=CC=CCNC(=O)C(C4(C(C(C(C(O4)C=CC=CC)(C)C)O)O)O)CC)C)OC)OC(=O)O3)C)C

Canonical_SMILES C/C=CC=C[C@@H]1O[C@](O)([C@@H](C(=O)NC/C=C/C=C(/[C@H]([C@H]([C@@H]2O[C@@H]([C@H]3[C@@H]2OC(=O)O3)/C=C/C=C/C=C(/C(=O)c2c(O)ccn(c2=O)C)C)C)OC)C)CC)[C@@H]([C@@H](C1(C)C)O)O

InChI 1/C45H60N2O13/c1-10-12-14-22-32-44(6,7)39(50)40(51)45(55,60-32)29(11-2)41(52)46-24-18-17-20-27(4)35(56-9)28(5)36-38-37(58-43(54)59-38)31(57-36)21-16-13-15-19-26(3)34(49)33-30(48)23-25-47(8)42(33)53/h10,12-23,25,28-29,31-32,35-40,48,50-51,55H,11,24H2,1-9H3,(H,46,52)/f/h46H

InChI_3D 1S/C45H60N2O13/c1-10-12-14-22-32-44(6,7)39(50)40(51)45(55,60-32)29(11-2)41(52)46-24-18-17-20-27(4)35(56-9)28(5)36-38-37(58-43(54)59-38)31(57-36)21-16-13-15-19-26(3)34(49)33-30(48)23-25-47(8)42(33)53/h10,12-23,25,28-29,31-32,35-40,48,50-51,55H,11,24H2,1-9H3,(H,46,52)/b12-10-,15-13+,18-17+,21-16+,22-14+,26-19+,27-20+/t28-,29-,31-,32+,35-,36+,37+,38-,39+,40-,45-/m1/s1

AuxInfo 1/1/N:32,37,33,34,38,35,36,39,40,17,42,11,7,10,8,9,12,18,13,14,15,16,1,41,2,20,21,45,44,4,23,24,3,19,43,29,25,26,27,28,22,5,6,30,31,47,46,56,50,57,58,51,48,49,59,60,54,52,53,55/E:(6,7)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;;;w7;s7;;s10;;s8;s12;w9;w10;w11;w12;s3;w13s19;w14;;s15;s16;s23;s25;;s27;s26;s24s27;s28;s17;s20;s21;s30;s30;;;;;s18;s37;s21;s22s31s42;s29s38s43;s2s5s39;s22s41;d5;d6;d19;d22;s6s25;s6s26;s23s29;s24s31;s4;s27;s28;s31;s40s43;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s24;s25;s26;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s44;s45;s47;s56;s57;s58;s59;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;.3226,-8.4444,0;.6454,-3.3772,0;1.5121,-2.8784,0;.6439,-4.3772,0;-8.5492,-.3332,0;-9.4657,-.7332,0;-4.9759,-5.3361,0;1.5136,-1.8784,0;-4.1678,-5.925,0;-.2228,-4.8759,0;-8.4374,.6606,0;-9.5776,-1.7269,0;-4.87,-4.3417,0;2.3818,-.3797,0;2.3803,-1.3797,0;-4.2738,-6.9194,0;-5.4946,-2.0304,0;-.2243,-5.8759,0;-7.5209,1.0606,0;-.0177,-6.8544,0;-.8845,-7.3533,0;-5.8359,1.4747,0;-5.5945,.5042,0;-1.6267,-6.683,0;-6.7954,1.7564,0;-6.3199,-.1916,0;-8.7729,-2.3206,0;3.2456,-1.881,0;-5.1879,-7.3248,0;-8.2067,2.7912,0;-6.3523,2.6528,0;-3.2893,-2.4002,0;-1.8493,-8.6862,0;0,3.0104,0;-4.6435,-9.1247,0;-5.6781,-3.7527,0;-4.0975,-1.8112,0;-3.4656,-7.5083,0;-4.9056,-1.2223,0;-2.6574,-8.0973,0;0,2.0104,0;-5.0892,-2.9446,0;1.735,2.0001,0;.821,-9.3113,0;3.2485,.119,0;-6.489,-1.9245,0;.7332,-7.5265,0;-.6775,-8.3373,0;-1.2188,-5.7699,0;-7.2868,.0831,0;0,-1,0;-5.6453,3.2143,0;-3.9947,1.2136,0;-6.7578,-1.0906,0;-4.0545,-8.3165,0;-1.3001,.2469,0;-1.3012,1.7514,0;.2127,-3.1266,0;1.9448,-3.1291,0;1.0766,-4.6278,0;-8.1469,-.63,0;-9.8681,-.4363,0;-5.433,-5.5388,0;1.0809,-1.6278,0;-3.7107,-5.7223,0;-.6555,-4.6253,0;-8.8397,.9574,0;-10.0358,-1.9269,0;-4.4129,-4.139,0;.2731,-5.8244,0;-7.7982,1.4766,0;.4151,-6.6041,0;-.8316,-6.8561,0;-5.337,1.5083,0;-5.3159,.089,0;-2.0594,-6.4324,0;-9.0698,-2.723,0;-8.476,-1.9183,0;-8.3706,-2.6175,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.6783,-2.1316,0;-5.3906,-6.8677,0;-4.9852,-7.7819,0;-5.645,-7.5275,0;-8.5023,2.388,0;-7.911,3.1944,0;-8.6099,3.0869,0;-6.8005,2.8744,0;-5.904,2.4312,0;-6.1307,3.101,0;-2.9948,-1.9961,0;-3.5838,-2.8043,0;-2.8852,-2.6947,0;-2.1437,-9.0903,0;-1.5548,-8.2822,0;-1.4452,-8.9807,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-5.0476,-8.8302,0;-4.2394,-9.4191,0;-4.938,-9.5287,0;-6.0822,-3.4582,0;-5.9726,-4.1568,0;-4.392,-2.2153,0;-3.803,-1.4071,0;-3.1711,-7.1043,0;-4.6112,-.8182,0;-2.9519,-8.5014,0;-4.592,-2.9975,0;-.433,-1.25,0;-5.1877,3.4156,0;-3.5906,.9191,0;-7.2566,-1.1257,0;

Duplicates CHEMBL5192787

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192787.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192787.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192787.sdf

Formula	C₄₅H₆₀N₂O₁₃
MW	836.97
InChIKey	MMSVLIKDIPHLMK-UXVJKGHBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	60
Number_Rings	4
Number_Bonds	123
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	11
ONatoms	15
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	5.42
logP	4.6583
PSA	212.31
MR	224.66
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.00884
PM7_Total_Energy_ev	-10546.49101
PM7_Electronic_Energy_ev	-127176.98139
PM7_Dipole_Debye	3.63604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	770.89
PM7_COSMO_Volue_cubic_ang	1047.1
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	2.904011232109521
OPENEYE_Name	(2~{S})-~{N}-[(2~{E},4~{E},6~{S},7~{R})-7-[(3~{a}~{R},4~{S},6~{R},6~{a}~{S})-6-[(1~{E},3~{E},5~{E})-7-(4-hydroxy-1-methyl-2-oxo-3-pyridyl)-6-methyl-7-oxo-hepta-1,3,5-trienyl]-2-oxo-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methoxy-5-methyl-octa-2,4-dienyl]-2-[(2~{R},3~{R},4~{R},6~{S})-2,3,4-trihydroxy-5,5-dimethyl-6-[(1~{E},3~{Z})-penta-1,3-dienyl]tetrahydropyran-2-yl]butanamide
SMILES	c1cn(c(=O)c(c1O)C(=O)C(=CC=CC=CC2C3C(C(O2)C(C)C(C(=CC=CCNC(=O)C(C4(C(C(C(C(O4)C=CC=CC)(C)C)O)O)O)CC)C)OC)OC(=O)O3)C)C
Canonical_SMILES	C/C=CC=C[C@@H]1O[C@](O)([C@@H](C(=O)NC/C=C/C=C(/[C@H]([C@H]([C@@H]2O[C@@H]([C@H]3[C@@H]2OC(=O)O3)/C=C/C=C/C=C(/C(=O)c2c(O)ccn(c2=O)C)C)C)OC)C)CC)[C@@H]([C@@H](C1(C)C)O)O
InChI	1/C45H60N2O13/c1-10-12-14-22-32-44(6,7)39(50)40(51)45(55,60-32)29(11-2)41(52)46-24-18-17-20-27(4)35(56-9)28(5)36-38-37(58-43(54)59-38)31(57-36)21-16-13-15-19-26(3)34(49)33-30(48)23-25-47(8)42(33)53/h10,12-23,25,28-29,31-32,35-40,48,50-51,55H,11,24H2,1-9H3,(H,46,52)/f/h46H
InChI_3D	1S/C45H60N2O13/c1-10-12-14-22-32-44(6,7)39(50)40(51)45(55,60-32)29(11-2)41(52)46-24-18-17-20-27(4)35(56-9)28(5)36-38-37(58-43(54)59-38)31(57-36)21-16-13-15-19-26(3)34(49)33-30(48)23-25-47(8)42(33)53/h10,12-23,25,28-29,31-32,35-40,48,50-51,55H,11,24H2,1-9H3,(H,46,52)/b12-10-,15-13+,18-17+,21-16+,22-14+,26-19+,27-20+/t28-,29-,31-,32+,35-,36+,37+,38-,39+,40-,45-/m1/s1
AuxInfo	1/1/N:32,37,33,34,38,35,36,39,40,17,42,11,7,10,8,9,12,18,13,14,15,16,1,41,2,20,21,45,44,4,23,24,3,19,43,29,25,26,27,28,22,5,6,30,31,47,46,56,50,57,58,51,48,49,59,60,54,52,53,55/E:(6,7)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;;;w7;s7;;s10;;s8;s12;w9;w10;w11;w12;s3;w13s19;w14;;s15;s16;s23;s25;;s27;s26;s24s27;s28;s17;s20;s21;s30;s30;;;;;s18;s37;s21;s22s31s42;s29s38s43;s2s5s39;s22s41;d5;d6;d19;d22;s6s25;s6s26;s23s29;s24s31;s4;s27;s28;s31;s40s43;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s24;s25;s26;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s44;s45;s47;s56;s57;s58;s59;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;.3226,-8.4444,0;.6454,-3.3772,0;1.5121,-2.8784,0;.6439,-4.3772,0;-8.5492,-.3332,0;-9.4657,-.7332,0;-4.9759,-5.3361,0;1.5136,-1.8784,0;-4.1678,-5.925,0;-.2228,-4.8759,0;-8.4374,.6606,0;-9.5776,-1.7269,0;-4.87,-4.3417,0;2.3818,-.3797,0;2.3803,-1.3797,0;-4.2738,-6.9194,0;-5.4946,-2.0304,0;-.2243,-5.8759,0;-7.5209,1.0606,0;-.0177,-6.8544,0;-.8845,-7.3533,0;-5.8359,1.4747,0;-5.5945,.5042,0;-1.6267,-6.683,0;-6.7954,1.7564,0;-6.3199,-.1916,0;-8.7729,-2.3206,0;3.2456,-1.881,0;-5.1879,-7.3248,0;-8.2067,2.7912,0;-6.3523,2.6528,0;-3.2893,-2.4002,0;-1.8493,-8.6862,0;0,3.0104,0;-4.6435,-9.1247,0;-5.6781,-3.7527,0;-4.0975,-1.8112,0;-3.4656,-7.5083,0;-4.9056,-1.2223,0;-2.6574,-8.0973,0;0,2.0104,0;-5.0892,-2.9446,0;1.735,2.0001,0;.821,-9.3113,0;3.2485,.119,0;-6.489,-1.9245,0;.7332,-7.5265,0;-.6775,-8.3373,0;-1.2188,-5.7699,0;-7.2868,.0831,0;0,-1,0;-5.6453,3.2143,0;-3.9947,1.2136,0;-6.7578,-1.0906,0;-4.0545,-8.3165,0;-1.3001,.2469,0;-1.3012,1.7514,0;.2127,-3.1266,0;1.9448,-3.1291,0;1.0766,-4.6278,0;-8.1469,-.63,0;-9.8681,-.4363,0;-5.433,-5.5388,0;1.0809,-1.6278,0;-3.7107,-5.7223,0;-.6555,-4.6253,0;-8.8397,.9574,0;-10.0358,-1.9269,0;-4.4129,-4.139,0;.2731,-5.8244,0;-7.7982,1.4766,0;.4151,-6.6041,0;-.8316,-6.8561,0;-5.337,1.5083,0;-5.3159,.089,0;-2.0594,-6.4324,0;-9.0698,-2.723,0;-8.476,-1.9183,0;-8.3706,-2.6175,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.6783,-2.1316,0;-5.3906,-6.8677,0;-4.9852,-7.7819,0;-5.645,-7.5275,0;-8.5023,2.388,0;-7.911,3.1944,0;-8.6099,3.0869,0;-6.8005,2.8744,0;-5.904,2.4312,0;-6.1307,3.101,0;-2.9948,-1.9961,0;-3.5838,-2.8043,0;-2.8852,-2.6947,0;-2.1437,-9.0903,0;-1.5548,-8.2822,0;-1.4452,-8.9807,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-5.0476,-8.8302,0;-4.2394,-9.4191,0;-4.938,-9.5287,0;-6.0822,-3.4582,0;-5.9726,-4.1568,0;-4.392,-2.2153,0;-3.803,-1.4071,0;-3.1711,-7.1043,0;-4.6112,-.8182,0;-2.9519,-8.5014,0;-4.592,-2.9975,0;-.433,-1.25,0;-5.1877,3.4156,0;-3.5906,.9191,0;-7.2566,-1.1257,0;
Duplicates	CHEMBL5192787
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192787.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192787.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192787.sdf