CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111425 (12442)

Formula C₃₄H₅₀N₂O₉

MW 630.78

InChIKey ZIVMVMMEFNGSKZ-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 98

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 8

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 2.53

logP 3.6996

PSA 174.65

MR 168.246

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.35042

PM7_Total_Energy_ev -7882.18021

PM7_Electronic_Energy_ev -94228.74641

PM7_Dipole_Debye 4.00446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 560.74

PM7_COSMO_Volue_cubic_ang 793.61

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 9.1

PM7_Global_Hardness_ev 4.55

PM7_Global_Softness_ev 0.21978021978021978

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -1.1375

PM7_Electrophilicity_ev 2.285010989010989

OPENEYE_Name [(3~{R},4~{a}~{R},5~{S},6~{S},6~{a}~{S},10~{S},10~{a}~{R},10~{b}~{S})-6,10,10~{b}-trihydroxy-3,4~{a},7,7,10~{a}-pentamethyl-1-oxo-3-vinyl-5,6,6~{a},8,9,10-hexahydro-2~{H}-benzo[f]chromen-5-yl] ~{N}-[4-[3-(4-hydroxyphenyl)propanoylamino]butyl]carbamate

SMILES c1cc(ccc1CCC(=O)NCCCCNC(=O)OC2C(C3C(C(CCC3(C)C)O)(C4(C2(OC(CC4=O)(C=C)C)C)O)C)O)O

Canonical_SMILES C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)NCCCCNC(=O)CCc1ccc(cc1)O)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O)O

InChI 1/C34H50N2O9/c1-7-31(4)20-24(39)34(43)32(5)23(38)16-17-30(2,3)27(32)26(41)28(33(34,6)45-31)44-29(42)36-19-9-8-18-35-25(40)15-12-21-10-13-22(37)14-11-21/h7,10-11,13-14,23,26-28,37-38,41,43H,1,8-9,12,15-20H2,2-6H3,(H,35,40)(H,36,42)/f/h35-36H

InChI_3D 1S/C34H50N2O9/c1-7-31(4)20-24(39)34(43)32(5)23(38)16-17-30(2,3)27(32)26(41)28(33(34,6)45-31)44-29(42)36-19-9-8-18-35-25(40)15-12-21-10-13-22(37)14-11-21/h7,10-11,13-14,23,26-28,37-38,41,43H,1,8-9,12,15-20H2,2-6H3,(H,35,40)(H,36,42)/t23-,26-,27-,28-,31-,32-,33+,34-/m0/s1

AuxInfo 1/1/N:8,26,27,24,25,28,9,31,32,1,2,29,3,4,30,13,14,33,34,12,5,6,16,7,10,17,15,18,11,22,20,21,23,19,35,36,41,42,37,38,43,39,44,45,40/E:(2,3)(10,11)(13,14)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;;;s7;;s13;;s13;s15;s17;s7;s9s12;s15s16s19;s14s15;s18s19;s20;s21;s22;s22;s23;s5;s10s29;;s31;s31;s32;s10s33;s11s34;d7;d10;d11;s20s23;s6;s16;s17;s19;s11s18;s1;s2;s3;s4;s8;s8;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s41;s42;s43;s44;/rC:-4.8861,12.5992,0;-6.5959,12.3048,0;-5.0567,13.5898,0;-6.7665,13.2954,0;-5.6566,11.9617,0;-5.9978,13.9429,0;-3.5356,-.8539,0;-5.6216,1.6595,0;-5.8026,.676,0;-5.1474,9.0052,0;-4.1291,3.0923,0;-4.5433,-.8462,0;-.5086,-.8754,0;;-1.5126,.8788,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-3.0211,1.761,0;-3.0336,.0142,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-3.5316,.888,0;-6.3892,-1.0887,0;-2.9063,-1.5062,0;-.6766,1.8657,0;1.1428,1.4754,0;-4.0364,.0248,0;-5.4868,10.9762,0;-5.3171,9.9907,0;-5.5766,6.3945,0;-5.4069,5.409,0;-5.7463,7.38,0;-5.2372,4.4235,0;-5.916,8.3655,0;-5.0675,3.438,0;-3.0392,-1.722,0;-4.2091,8.6595,0;-3.3605,3.732,0;-4.5316,.8935,0;-6.1675,14.9284,0;-1.2243,-2.5946,0;-2.3111,3.4844,0;-2.5266,.8762,0;-3.9594,2.1068,0;-4.4172,12.4256,0;-6.9797,11.9843,0;-4.6714,13.9086,0;-7.2362,13.4669,0;-6.0023,1.9837,0;-5.1505,1.827,0;-6.2737,.5085,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3843,.3198,0;.3819,-.3227,0;-1.2628,.4457,0;-1.9907,-1.0391,0;-1.5419,1.9286,0;-2.9331,2.2532,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-3.3376,-1.2533,0;-2.4749,-1.7591,0;-3.1592,-1.9375,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;-3.6048,-.2276,0;-4.468,.2772,0;-4.2888,-.4069,0;-5.9796,10.8914,0;-4.9941,11.0611,0;-4.8244,10.0756,0;-5.8099,9.9059,0;-5.0838,6.4794,0;-6.0693,6.3097,0;-5.8996,5.3242,0;-4.9141,5.4939,0;-5.2536,7.4649,0;-6.2391,7.2951,0;-5.7299,4.3387,0;-4.7444,4.5084,0;-6.3852,8.5384,0;-5.4518,3.1182,0;-5.7832,15.2483,0;-1.6088,-2.9142,0;-1.9271,3.8047,0;-2.7731,1.3112,0;

Duplicates CHEMBL111425

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111425.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111425.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111425.sdf

Formula	C₃₄H₅₀N₂O₉
MW	630.78
InChIKey	ZIVMVMMEFNGSKZ-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	98
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	8
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	2.53
logP	3.6996
PSA	174.65
MR	168.246
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.35042
PM7_Total_Energy_ev	-7882.18021
PM7_Electronic_Energy_ev	-94228.74641
PM7_Dipole_Debye	4.00446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	560.74
PM7_COSMO_Volue_cubic_ang	793.61
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	9.1
PM7_Global_Hardness_ev	4.55
PM7_Global_Softness_ev	0.21978021978021978
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-1.1375
PM7_Electrophilicity_ev	2.285010989010989
OPENEYE_Name	[(3~{R},4~{a}~{R},5~{S},6~{S},6~{a}~{S},10~{S},10~{a}~{R},10~{b}~{S})-6,10,10~{b}-trihydroxy-3,4~{a},7,7,10~{a}-pentamethyl-1-oxo-3-vinyl-5,6,6~{a},8,9,10-hexahydro-2~{H}-benzo[f]chromen-5-yl] ~{N}-[4-[3-(4-hydroxyphenyl)propanoylamino]butyl]carbamate
SMILES	c1cc(ccc1CCC(=O)NCCCCNC(=O)OC2C(C3C(C(CCC3(C)C)O)(C4(C2(OC(CC4=O)(C=C)C)C)O)C)O)O
Canonical_SMILES	C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)NCCCCNC(=O)CCc1ccc(cc1)O)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O)O
InChI	1/C34H50N2O9/c1-7-31(4)20-24(39)34(43)32(5)23(38)16-17-30(2,3)27(32)26(41)28(33(34,6)45-31)44-29(42)36-19-9-8-18-35-25(40)15-12-21-10-13-22(37)14-11-21/h7,10-11,13-14,23,26-28,37-38,41,43H,1,8-9,12,15-20H2,2-6H3,(H,35,40)(H,36,42)/f/h35-36H
InChI_3D	1S/C34H50N2O9/c1-7-31(4)20-24(39)34(43)32(5)23(38)16-17-30(2,3)27(32)26(41)28(33(34,6)45-31)44-29(42)36-19-9-8-18-35-25(40)15-12-21-10-13-22(37)14-11-21/h7,10-11,13-14,23,26-28,37-38,41,43H,1,8-9,12,15-20H2,2-6H3,(H,35,40)(H,36,42)/t23-,26-,27-,28-,31-,32-,33+,34-/m0/s1
AuxInfo	1/1/N:8,26,27,24,25,28,9,31,32,1,2,29,3,4,30,13,14,33,34,12,5,6,16,7,10,17,15,18,11,22,20,21,23,19,35,36,41,42,37,38,43,39,44,45,40/E:(2,3)(10,11)(13,14)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;;;s7;;s13;;s13;s15;s17;s7;s9s12;s15s16s19;s14s15;s18s19;s20;s21;s22;s22;s23;s5;s10s29;;s31;s31;s32;s10s33;s11s34;d7;d10;d11;s20s23;s6;s16;s17;s19;s11s18;s1;s2;s3;s4;s8;s8;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s41;s42;s43;s44;/rC:-4.8861,12.5992,0;-6.5959,12.3048,0;-5.0567,13.5898,0;-6.7665,13.2954,0;-5.6566,11.9617,0;-5.9978,13.9429,0;-3.5356,-.8539,0;-5.6216,1.6595,0;-5.8026,.676,0;-5.1474,9.0052,0;-4.1291,3.0923,0;-4.5433,-.8462,0;-.5086,-.8754,0;;-1.5126,.8788,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-3.0211,1.761,0;-3.0336,.0142,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-3.5316,.888,0;-6.3892,-1.0887,0;-2.9063,-1.5062,0;-.6766,1.8657,0;1.1428,1.4754,0;-4.0364,.0248,0;-5.4868,10.9762,0;-5.3171,9.9907,0;-5.5766,6.3945,0;-5.4069,5.409,0;-5.7463,7.38,0;-5.2372,4.4235,0;-5.916,8.3655,0;-5.0675,3.438,0;-3.0392,-1.722,0;-4.2091,8.6595,0;-3.3605,3.732,0;-4.5316,.8935,0;-6.1675,14.9284,0;-1.2243,-2.5946,0;-2.3111,3.4844,0;-2.5266,.8762,0;-3.9594,2.1068,0;-4.4172,12.4256,0;-6.9797,11.9843,0;-4.6714,13.9086,0;-7.2362,13.4669,0;-6.0023,1.9837,0;-5.1505,1.827,0;-6.2737,.5085,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3843,.3198,0;.3819,-.3227,0;-1.2628,.4457,0;-1.9907,-1.0391,0;-1.5419,1.9286,0;-2.9331,2.2532,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-3.3376,-1.2533,0;-2.4749,-1.7591,0;-3.1592,-1.9375,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;-3.6048,-.2276,0;-4.468,.2772,0;-4.2888,-.4069,0;-5.9796,10.8914,0;-4.9941,11.0611,0;-4.8244,10.0756,0;-5.8099,9.9059,0;-5.0838,6.4794,0;-6.0693,6.3097,0;-5.8996,5.3242,0;-4.9141,5.4939,0;-5.2536,7.4649,0;-6.2391,7.2951,0;-5.7299,4.3387,0;-4.7444,4.5084,0;-6.3852,8.5384,0;-5.4518,3.1182,0;-5.7832,15.2483,0;-1.6088,-2.9142,0;-1.9271,3.8047,0;-2.7731,1.3112,0;
Duplicates	CHEMBL111425
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111425.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111425.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111425.sdf