CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198079_s0 (2540993)

Formula C₂₉H₄₂N₂O₆

MW 514.66

InChIKey KDAUADWLUIKLFA-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.17

logP 3.32838

PSA 134.25

MR 142.495

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.95995

PM7_Total_Energy_ev -6271.45081

PM7_Electronic_Energy_ev -66121.0084

PM7_Dipole_Debye 7.91854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 481.84

PM7_COSMO_Volue_cubic_ang 643.51

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -4.4

PM7_Electronigativity_ev 4.4

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 2.248548199767712

OPENEYE_Name (~{E},2~{S},3~{S},6~{R})-6-[(1~{S},2~{R},3~{R},5~{R},6~{R},9~{S},10~{S},13~{S},15~{R})-16-cyano-3,13-dihydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-5-yl]-2-hydroxy-2,3-dimethyl-hept-4-enoic acid

SMILES C(#N)N1C23C=CC4(O1)C(C2(CCC(C3)O)C)CCC5(C4C(CC5C(C=CC(C)C(C(=O)O)(C)O)C)O)C

Canonical_SMILES N#CN1O[C@]23C=C[C@]41C[C@@H](O)CC[C@]4([C@@H]3CC[C@]1([C@@H]2[C@H](O)C[C@@H]1[C@@H](/C=C/[C@@H]([C@@](C(=O)O)(O)C)C)C)C)C

InChI 1/C29H42N2O6/c1-17(6-7-18(2)27(5,36)24(34)35)20-14-21(33)23-25(20,3)10-9-22-26(4)11-8-19(32)15-28(26)12-13-29(22,23)37-31(28)16-30/h6-7,12-13,17-23,32-33,36H,8-11,14-15H2,1-5H3,(H,34,35)/f/h34H

InChI_3D 1S/C29H42N2O6/c1-17(6-7-18(2)27(5,36)24(34)35)20-14-21(33)23-25(20,3)10-9-22-26(4)11-8-19(32)15-28(26)12-13-29(22,23)37-31(28)16-30/h6-7,12-13,17-23,32-33,36H,8-11,14-15H2,1-5H3,(H,34,35)/b7-6+/t17-,18+,19+,20-,21-,22+,23+,25-,26+,27+,28+,29+/m1/s1

AuxInfo 1/1/N:24,25,23,22,26,4,5,8,7,9,10,2,3,11,12,1,27,28,16,15,17,13,14,6,21,20,29,18,19,30,31,35,36,32,34,37,33/E:(34,35)/F:24,25,23,22,26,4,5,8,7,9,10,2,3,11,12,1,27,28,16,15,17,13,14,6,21,20,29,18,19,30,31,35,36,34,32,37,33/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;w4;;;;s7;s8;;;s7;;s11;s8s12;s11s14;s2s12;s3s13s14;s10s13s18;s9s14s15;s20;s21;;;;s4s15s24;s5s25;s6s26s28;t1;s1s18;d6;s19s31;s6;s16;s17;s29;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s34;s35;s36;s37;/rC:;-2.75,0,0;-3.75,0,0;-7.0156,-4.2591,0;-6.2066,-4.8469,0;-7.4102,-6.7314,0;-4.25,-2.5981,0;-1.25,-2.5981,0;-5.25,-2.5981,0;-2.25,-2.5981,0;-6.8327,-.5296,0;-1.25,-.866,0;-3.75,-1.7321,0;-5.25,-.866,0;-6.7281,-1.5241,0;-.75,-1.7321,0;-5.9191,-.1229,0;-2.25,-.866,0;-4.25,-.866,0;-2.75,-1.7321,0;-5.75,-1.732,0;-1.75,-1.7321,0;-4.75,-1.7321,0;-7.9056,-3.16,0;-5.3166,-5.9459,0;-6.5202,-7.8304,0;-6.9111,-3.2646,0;-6.3111,-5.8414,0;-6.4156,-6.8359,0;1,0,0;-1.75,0,0;-7.998,-7.5404,0;-4.75,0,0;-7.8169,-5.8178,0;.016,-1.0893,0;-6.7941,1.3927,0;-5.4211,-6.9404,0;-2.5,.433,0;-4,.433,0;-7.4724,-4.4624,0;-5.7498,-4.6435,0;-3.7802,-2.7691,0;-4.3368,-3.0905,0;-.7802,-2.7691,0;-1.3368,-3.0905,0;-5.1632,-3.0905,0;-5.7198,-2.7691,0;-2.1632,-3.0905,0;-2.7198,-2.7691,0;-7.3217,-.6336,0;-6.9872,-.0541,0;-1.3368,-.3736,0;-.7802,-.695,0;-3.5,-1.299,0;-5.7473,-.9183,0;-7.2281,-1.5241,0;-.367,-2.0534,0;-5.5146,.171,0;-1.75,-1.2321,0;-1.75,-2.2321,0;-1.25,-1.7321,0;-4.75,-1.2321,0;-4.75,-2.2321,0;-4.25,-1.7321,0;-7.9579,-3.6573,0;-7.8533,-2.6628,0;-8.4029,-3.1078,0;-5.3689,-6.4432,0;-5.2643,-5.4486,0;-4.8193,-5.9982,0;-7.0174,-7.7782,0;-6.0229,-7.8827,0;-6.5724,-8.3277,0;-6.4138,-3.3168,0;-6.8084,-5.7891,0;-8.3142,-5.7656,0;.4859,-1.2603,0;-6.5441,1.8257,0;-5.2178,-7.3972,0;

Duplicates CHEMBL5198079_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198079_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198079_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198079_s0.sdf

Formula	C₂₉H₄₂N₂O₆
MW	514.66
InChIKey	KDAUADWLUIKLFA-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.17
logP	3.32838
PSA	134.25
MR	142.495
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.95995
PM7_Total_Energy_ev	-6271.45081
PM7_Electronic_Energy_ev	-66121.0084
PM7_Dipole_Debye	7.91854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	481.84
PM7_COSMO_Volue_cubic_ang	643.51
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-4.4
PM7_Electronigativity_ev	4.4
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	2.248548199767712
OPENEYE_Name	(~{E},2~{S},3~{S},6~{R})-6-[(1~{S},2~{R},3~{R},5~{R},6~{R},9~{S},10~{S},13~{S},15~{R})-16-cyano-3,13-dihydroxy-6,10-dimethyl-17-oxa-16-azapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-5-yl]-2-hydroxy-2,3-dimethyl-hept-4-enoic acid
SMILES	C(#N)N1C23C=CC4(O1)C(C2(CCC(C3)O)C)CCC5(C4C(CC5C(C=CC(C)C(C(=O)O)(C)O)C)O)C
Canonical_SMILES	N#CN1O[C@]23C=C[C@]41C[C@@H](O)CC[C@]4([C@@H]3CC[C@]1([C@@H]2[C@H](O)C[C@@H]1[C@@H](/C=C/[C@@H]([C@@](C(=O)O)(O)C)C)C)C)C
InChI	1/C29H42N2O6/c1-17(6-7-18(2)27(5,36)24(34)35)20-14-21(33)23-25(20,3)10-9-22-26(4)11-8-19(32)15-28(26)12-13-29(22,23)37-31(28)16-30/h6-7,12-13,17-23,32-33,36H,8-11,14-15H2,1-5H3,(H,34,35)/f/h34H
InChI_3D	1S/C29H42N2O6/c1-17(6-7-18(2)27(5,36)24(34)35)20-14-21(33)23-25(20,3)10-9-22-26(4)11-8-19(32)15-28(26)12-13-29(22,23)37-31(28)16-30/h6-7,12-13,17-23,32-33,36H,8-11,14-15H2,1-5H3,(H,34,35)/b7-6+/t17-,18+,19+,20-,21-,22+,23+,25-,26+,27+,28+,29+/m1/s1
AuxInfo	1/1/N:24,25,23,22,26,4,5,8,7,9,10,2,3,11,12,1,27,28,16,15,17,13,14,6,21,20,29,18,19,30,31,35,36,32,34,37,33/E:(34,35)/F:24,25,23,22,26,4,5,8,7,9,10,2,3,11,12,1,27,28,16,15,17,13,14,6,21,20,29,18,19,30,31,35,36,34,32,37,33/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;w4;;;;s7;s8;;;s7;;s11;s8s12;s11s14;s2s12;s3s13s14;s10s13s18;s9s14s15;s20;s21;;;;s4s15s24;s5s25;s6s26s28;t1;s1s18;d6;s19s31;s6;s16;s17;s29;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s34;s35;s36;s37;/rC:;-2.75,0,0;-3.75,0,0;-7.0156,-4.2591,0;-6.2066,-4.8469,0;-7.4102,-6.7314,0;-4.25,-2.5981,0;-1.25,-2.5981,0;-5.25,-2.5981,0;-2.25,-2.5981,0;-6.8327,-.5296,0;-1.25,-.866,0;-3.75,-1.7321,0;-5.25,-.866,0;-6.7281,-1.5241,0;-.75,-1.7321,0;-5.9191,-.1229,0;-2.25,-.866,0;-4.25,-.866,0;-2.75,-1.7321,0;-5.75,-1.732,0;-1.75,-1.7321,0;-4.75,-1.7321,0;-7.9056,-3.16,0;-5.3166,-5.9459,0;-6.5202,-7.8304,0;-6.9111,-3.2646,0;-6.3111,-5.8414,0;-6.4156,-6.8359,0;1,0,0;-1.75,0,0;-7.998,-7.5404,0;-4.75,0,0;-7.8169,-5.8178,0;.016,-1.0893,0;-6.7941,1.3927,0;-5.4211,-6.9404,0;-2.5,.433,0;-4,.433,0;-7.4724,-4.4624,0;-5.7498,-4.6435,0;-3.7802,-2.7691,0;-4.3368,-3.0905,0;-.7802,-2.7691,0;-1.3368,-3.0905,0;-5.1632,-3.0905,0;-5.7198,-2.7691,0;-2.1632,-3.0905,0;-2.7198,-2.7691,0;-7.3217,-.6336,0;-6.9872,-.0541,0;-1.3368,-.3736,0;-.7802,-.695,0;-3.5,-1.299,0;-5.7473,-.9183,0;-7.2281,-1.5241,0;-.367,-2.0534,0;-5.5146,.171,0;-1.75,-1.2321,0;-1.75,-2.2321,0;-1.25,-1.7321,0;-4.75,-1.2321,0;-4.75,-2.2321,0;-4.25,-1.7321,0;-7.9579,-3.6573,0;-7.8533,-2.6628,0;-8.4029,-3.1078,0;-5.3689,-6.4432,0;-5.2643,-5.4486,0;-4.8193,-5.9982,0;-7.0174,-7.7782,0;-6.0229,-7.8827,0;-6.5724,-8.3277,0;-6.4138,-3.3168,0;-6.8084,-5.7891,0;-8.3142,-5.7656,0;.4859,-1.2603,0;-6.5441,1.8257,0;-5.2178,-7.3972,0;
Duplicates	CHEMBL5198079_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198079_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198079_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198079_s0.sdf