CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186695_p0 (2528566)

Formula C₃₁H₄₃N₃O₁₁

MW 633.69

InChIKey OJUCATLSLKCIIQ-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 26

Unbranched_Chain 10

Chiral_Centers 5

ONatoms 14

HB_Donor 10

HB_Acceptor 9

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.43

logP 0.7931

PSA 230.3

MR 162.916

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -436.43608

PM7_Total_Energy_ev -8194.97417

PM7_Electronic_Energy_ev -91320.84341

PM7_Dipole_Debye 1.96043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 547.8

PM7_COSMO_Volue_cubic_ang 782.35

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 2.727334596426371

OPENEYE_Name 3-(3,4-dihydroxyphenyl)-~{N}-[4-[3-[[(~{E})-3-[3-hydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-enoyl]amino]propylamino]butyl]propanamide

SMILES c1cc(c(cc1C=CC(=O)NCCCNCCCCNC(=O)CCc2ccc(c(c2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2O)/C=C/C(=O)NCCCNCCCCNC(=O)CCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C31H43N3O11/c35-18-25-28(41)29(42)30(43)31(45-25)44-24-9-5-20(17-23(24)38)7-11-27(40)34-15-3-13-32-12-1-2-14-33-26(39)10-6-19-4-8-21(36)22(37)16-19/h4-5,7-9,11,16-17,25,28-32,35-38,41-43H,1-3,6,10,12-15,18H2,(H,33,39)(H,34,40)/f/h33-34H

InChI_3D 1S/C31H43N3O11/c35-18-25-28(41)29(42)30(43)31(45-25)44-24-9-5-20(17-23(24)38)7-11-27(40)34-15-3-13-32-12-1-2-14-33-26(39)10-6-19-4-8-21(36)22(37)16-19/h4-5,7-9,11,16-17,25,28-32,35-38,41-43H,1-3,6,10,12-15,18H2,(H,33,39)(H,34,40)/b11-7+/t25-,28-,29+,30-,31-/m1/s1

AuxInfo 1/1/N:26,25,27,2,1,22,13,4,3,23,14,29,31,28,30,6,5,24,8,7,9,12,11,10,20,16,15,18,17,19,21,34,33,32,44,38,40,39,36,35,42,41,43,45,37/F:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;s7;w13;s14;;;s17;s17;s18;s19;s8;s16s22;s20;;s25;;s25;s26;s27;s27;s15s30;s16s28;s29s31;d15;d16;s20s21;s9;s11;s12;s17;s18;s19;s24;s10s21;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s38;s39;s40;s41;s42;s43;s44;/rC:3.825,2.0061,0;17.857,-.0329,0;2.8395,1.8364,0;18.4968,-.8015,0;3.5354,3.7169,0;16.5202,-1.1391,0;4.1762,2.9424,0;16.8705,-.1969,0;18.1465,-1.7437,0;2.1987,2.6108,0;2.5434,3.555,0;17.1564,-1.9173,0;5.1625,3.1078,0;5.5123,4.0447,0;6.4985,4.2101,0;14.9614,2.1172,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;16.2341,.5744,0;15.5978,1.3458,0;-1.4725,3.1448,0;12.7024,3.4945,0;12.066,4.2659,0;8.8208,5.4778,0;13.3388,2.7231,0;11.4296,5.0373,0;7.8346,5.3123,0;9.807,5.6432,0;6.8484,5.1469,0;13.9752,1.9518,0;10.7933,5.8086,0;7.1349,3.4387,0;15.3112,3.054,0;0,2.0104,0;18.7862,-2.5123,0;1.9059,4.3255,0;16.8079,-2.8546,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1438,1.6209,0;18.0312,.4357,0;2.666,1.3674,0;18.9896,-.7174,0;3.7111,4.185,0;16.027,-1.2211,0;5.4807,2.7222,0;5.1941,4.4303,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;15.8484,.2563,0;16.6198,.8926,0;15.9834,1.664,0;15.2121,1.0276,0;-1.9417,2.9719,0;-1.0033,3.3177,0;13.0881,3.8127,0;12.3167,3.1763,0;11.6803,3.9477,0;12.4517,4.5841,0;8.7381,5.9709,0;8.9035,4.9847,0;13.7245,3.0413,0;12.9531,2.4049,0;11.0439,4.7191,0;11.8153,5.3555,0;7.9173,4.8192,0;7.7519,5.8054,0;9.7243,6.1363,0;9.8897,5.1501,0;6.5302,5.5326,0;13.8002,1.4834,0;10.9682,6.277,0;19.279,-2.4274,0;1.4129,4.242,0;17.1267,-3.2398,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates CHEMBL5186695_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186695_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186695_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186695_p0.sdf

Formula	C₃₁H₄₃N₃O₁₁
MW	633.69
InChIKey	OJUCATLSLKCIIQ-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	26
Unbranched_Chain	10
Chiral_Centers	5
ONatoms	14
HB_Donor	10
HB_Acceptor	9
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.43
logP	0.7931
PSA	230.3
MR	162.916
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-436.43608
PM7_Total_Energy_ev	-8194.97417
PM7_Electronic_Energy_ev	-91320.84341
PM7_Dipole_Debye	1.96043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	547.8
PM7_COSMO_Volue_cubic_ang	782.35
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	2.727334596426371
OPENEYE_Name	3-(3,4-dihydroxyphenyl)-~{N}-[4-[3-[[(~{E})-3-[3-hydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-enoyl]amino]propylamino]butyl]propanamide
SMILES	c1cc(c(cc1C=CC(=O)NCCCNCCCCNC(=O)CCc2ccc(c(c2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2O)/C=C/C(=O)NCCCNCCCCNC(=O)CCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C31H43N3O11/c35-18-25-28(41)29(42)30(43)31(45-25)44-24-9-5-20(17-23(24)38)7-11-27(40)34-15-3-13-32-12-1-2-14-33-26(39)10-6-19-4-8-21(36)22(37)16-19/h4-5,7-9,11,16-17,25,28-32,35-38,41-43H,1-3,6,10,12-15,18H2,(H,33,39)(H,34,40)/f/h33-34H
InChI_3D	1S/C31H43N3O11/c35-18-25-28(41)29(42)30(43)31(45-25)44-24-9-5-20(17-23(24)38)7-11-27(40)34-15-3-13-32-12-1-2-14-33-26(39)10-6-19-4-8-21(36)22(37)16-19/h4-5,7-9,11,16-17,25,28-32,35-38,41-43H,1-3,6,10,12-15,18H2,(H,33,39)(H,34,40)/b11-7+/t25-,28-,29+,30-,31-/m1/s1
AuxInfo	1/1/N:26,25,27,2,1,22,13,4,3,23,14,29,31,28,30,6,5,24,8,7,9,12,11,10,20,16,15,18,17,19,21,34,33,32,44,38,40,39,36,35,42,41,43,45,37/F:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;s7;w13;s14;;;s17;s17;s18;s19;s8;s16s22;s20;;s25;;s25;s26;s27;s27;s15s30;s16s28;s29s31;d15;d16;s20s21;s9;s11;s12;s17;s18;s19;s24;s10s21;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s38;s39;s40;s41;s42;s43;s44;/rC:3.825,2.0061,0;17.857,-.0329,0;2.8395,1.8364,0;18.4968,-.8015,0;3.5354,3.7169,0;16.5202,-1.1391,0;4.1762,2.9424,0;16.8705,-.1969,0;18.1465,-1.7437,0;2.1987,2.6108,0;2.5434,3.555,0;17.1564,-1.9173,0;5.1625,3.1078,0;5.5123,4.0447,0;6.4985,4.2101,0;14.9614,2.1172,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;16.2341,.5744,0;15.5978,1.3458,0;-1.4725,3.1448,0;12.7024,3.4945,0;12.066,4.2659,0;8.8208,5.4778,0;13.3388,2.7231,0;11.4296,5.0373,0;7.8346,5.3123,0;9.807,5.6432,0;6.8484,5.1469,0;13.9752,1.9518,0;10.7933,5.8086,0;7.1349,3.4387,0;15.3112,3.054,0;0,2.0104,0;18.7862,-2.5123,0;1.9059,4.3255,0;16.8079,-2.8546,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1438,1.6209,0;18.0312,.4357,0;2.666,1.3674,0;18.9896,-.7174,0;3.7111,4.185,0;16.027,-1.2211,0;5.4807,2.7222,0;5.1941,4.4303,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;15.8484,.2563,0;16.6198,.8926,0;15.9834,1.664,0;15.2121,1.0276,0;-1.9417,2.9719,0;-1.0033,3.3177,0;13.0881,3.8127,0;12.3167,3.1763,0;11.6803,3.9477,0;12.4517,4.5841,0;8.7381,5.9709,0;8.9035,4.9847,0;13.7245,3.0413,0;12.9531,2.4049,0;11.0439,4.7191,0;11.8153,5.3555,0;7.9173,4.8192,0;7.7519,5.8054,0;9.7243,6.1363,0;9.8897,5.1501,0;6.5302,5.5326,0;13.8002,1.4834,0;10.9682,6.277,0;19.279,-2.4274,0;1.4129,4.242,0;17.1267,-3.2398,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	CHEMBL5186695_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186695_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186695_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186695_p0.sdf