CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105494 (5700)

Formula C₂₆H₂₅NO₅S

MW 463.55

InChIKey CQHSRRONBVIJRO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 5.2992

PSA 103.18

MR 126.305

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.07541

PM7_Total_Energy_ev -5369.43708

PM7_Electronic_Energy_ev -48052.43715

PM7_Dipole_Debye 3.21672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -0.43

PM7_COSMO_Area_square_ang 453.74

PM7_COSMO_Volue_cubic_ang 536.52

PM7_Electron_Affinity_ev 0.43

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -4.472

PM7_Electronigativity_ev 4.472

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 2.473872340425532

OPENEYE_Name (5~{S},6~{R},7~{R})-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-propylsulfanyl-6,7-dihydro-5~{H}-cyclopenta[b]pyridine-6-carboxylic acid

SMILES c1cc2c(cc1C3c4ccc(nc4C(C3C(=O)O)c5ccc(cc5)OC)SCCC)OCO2

Canonical_SMILES CCCSc1ccc2c(n1)[C@@H](c1ccc(cc1)OC)[C@@H]([C@H]2c1ccc2c(c1)OCO2)C(=O)O

InChI 1/C26H25NO5S/c1-3-12-33-21-11-9-18-22(16-6-10-19-20(13-16)32-14-31-19)24(26(28)29)23(25(18)27-21)15-4-7-17(30-2)8-5-15/h4-11,13,22-24H,3,12,14H2,1-2H3,(H,28,29)/f/h28H

InChI_3D 1S/C26H25NO5S/c1-3-12-33-21-11-9-18-22(16-6-10-19-20(13-16)32-14-31-19)24(26(28)29)23(25(18)27-21)15-4-7-17(30-2)8-5-15/h4-11,13,22-24H,3,12,14H2,1-2H3,(H,28,29)/t22-,23-,24+/m0/s1

AuxInfo 1/1/N:23,24,25,2,3,1,6,7,4,5,8,26,9,19,10,11,15,12,13,14,17,20,21,22,16,18,27,28,31,32,29,30,33/E:(4,5)(7,8)(28,29)/F:23,24,25,2,3,1,6,7,4,5,8,26,9,19,10,11,15,12,13,14,17,20,21,22,16,18,27,31,28,32,29,30,33/E:(4,5)(7,8)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;;s2d3;s1d9;s4;s5;s9d13;s6d7;d12;s8;;;s11s12;s10s16;s18s20s21;;;s23;s25;s16d17;d18;s13s19;s14s19;s18;s15s24;s17s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;/rC:1.7887,-1.1982,0;-2.2805,2.5283,0;-.6908,3.2234,0;-2.4219,-.9884,0;2.6585,-1.7031,0;-2.6832,3.4494,0;-1.0935,4.1444,0;-3.2854,-.4841,0;.9083,-2.6947,0;-1.2864,2.42,0;.9136,-1.6941,0;-1.5493,-.492,0;2.6445,-2.7087,0;1.7683,-3.2051,0;-2.0918,4.2621,0;-1.5428,.5127,0;-3.2803,.5214,0;1.3081,1.1625,0;2.9703,-4.3053,0;-.596,-.8089,0;-.5853,.8166,0;;-6.747,-.4695,0;-3.4862,5.2895,0;-5.8797,.0282,0;-5.0123,.526,0;-2.4118,1.0226,0;1.1066,2.142,0;3.3872,-3.3887,0;1.9696,-4.1919,0;2.2571,.8473,0;-2.4924,5.1783,0;-4.145,1.0237,0;1.7913,-.6982,0;-2.5765,2.1254,0;-.194,3.1671,0;-2.4247,-1.4884,0;3.0936,-1.4566,0;-3.1803,3.5035,0;-.7957,4.5461,0;-3.7197,-.7319,0;.4732,-2.9409,0;3.4446,-4.4636,0;2.8624,-4.7935,0;-.8024,-1.2643,0;-.1507,1.0638,0;.3694,-.337,0;-6.9959,-.0358,0;-6.4982,-.9031,0;-7.1807,-.7183,0;-3.5418,4.7926,0;-3.4306,5.7864,0;-3.9831,5.3451,0;-6.1285,.4619,0;-5.6308,-.4054,0;-5.2612,.9596,0;-4.7635,.0923,0;2.6309,1.1794,0;

Duplicates CHEMBL105494

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105494.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105494.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105494.sdf

Formula	C₂₆H₂₅NO₅S
MW	463.55
InChIKey	CQHSRRONBVIJRO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	5.2992
PSA	103.18
MR	126.305
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.07541
PM7_Total_Energy_ev	-5369.43708
PM7_Electronic_Energy_ev	-48052.43715
PM7_Dipole_Debye	3.21672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-0.43
PM7_COSMO_Area_square_ang	453.74
PM7_COSMO_Volue_cubic_ang	536.52
PM7_Electron_Affinity_ev	0.43
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-4.472
PM7_Electronigativity_ev	4.472
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	2.473872340425532
OPENEYE_Name	(5~{S},6~{R},7~{R})-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-propylsulfanyl-6,7-dihydro-5~{H}-cyclopenta[b]pyridine-6-carboxylic acid
SMILES	c1cc2c(cc1C3c4ccc(nc4C(C3C(=O)O)c5ccc(cc5)OC)SCCC)OCO2
Canonical_SMILES	CCCSc1ccc2c(n1)[C@@H](c1ccc(cc1)OC)[C@@H]([C@H]2c1ccc2c(c1)OCO2)C(=O)O
InChI	1/C26H25NO5S/c1-3-12-33-21-11-9-18-22(16-6-10-19-20(13-16)32-14-31-19)24(26(28)29)23(25(18)27-21)15-4-7-17(30-2)8-5-15/h4-11,13,22-24H,3,12,14H2,1-2H3,(H,28,29)/f/h28H
InChI_3D	1S/C26H25NO5S/c1-3-12-33-21-11-9-18-22(16-6-10-19-20(13-16)32-14-31-19)24(26(28)29)23(25(18)27-21)15-4-7-17(30-2)8-5-15/h4-11,13,22-24H,3,12,14H2,1-2H3,(H,28,29)/t22-,23-,24+/m0/s1
AuxInfo	1/1/N:23,24,25,2,3,1,6,7,4,5,8,26,9,19,10,11,15,12,13,14,17,20,21,22,16,18,27,28,31,32,29,30,33/E:(4,5)(7,8)(28,29)/F:23,24,25,2,3,1,6,7,4,5,8,26,9,19,10,11,15,12,13,14,17,20,21,22,16,18,27,31,28,32,29,30,33/E:(4,5)(7,8)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;;s2d3;s1d9;s4;s5;s9d13;s6d7;d12;s8;;;s11s12;s10s16;s18s20s21;;;s23;s25;s16d17;d18;s13s19;s14s19;s18;s15s24;s17s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;/rC:1.7887,-1.1982,0;-2.2805,2.5283,0;-.6908,3.2234,0;-2.4219,-.9884,0;2.6585,-1.7031,0;-2.6832,3.4494,0;-1.0935,4.1444,0;-3.2854,-.4841,0;.9083,-2.6947,0;-1.2864,2.42,0;.9136,-1.6941,0;-1.5493,-.492,0;2.6445,-2.7087,0;1.7683,-3.2051,0;-2.0918,4.2621,0;-1.5428,.5127,0;-3.2803,.5214,0;1.3081,1.1625,0;2.9703,-4.3053,0;-.596,-.8089,0;-.5853,.8166,0;;-6.747,-.4695,0;-3.4862,5.2895,0;-5.8797,.0282,0;-5.0123,.526,0;-2.4118,1.0226,0;1.1066,2.142,0;3.3872,-3.3887,0;1.9696,-4.1919,0;2.2571,.8473,0;-2.4924,5.1783,0;-4.145,1.0237,0;1.7913,-.6982,0;-2.5765,2.1254,0;-.194,3.1671,0;-2.4247,-1.4884,0;3.0936,-1.4566,0;-3.1803,3.5035,0;-.7957,4.5461,0;-3.7197,-.7319,0;.4732,-2.9409,0;3.4446,-4.4636,0;2.8624,-4.7935,0;-.8024,-1.2643,0;-.1507,1.0638,0;.3694,-.337,0;-6.9959,-.0358,0;-6.4982,-.9031,0;-7.1807,-.7183,0;-3.5418,4.7926,0;-3.4306,5.7864,0;-3.9831,5.3451,0;-6.1285,.4619,0;-5.6308,-.4054,0;-5.2612,.9596,0;-4.7635,.0923,0;2.6309,1.1794,0;
Duplicates	CHEMBL105494
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105494.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105494.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105494.sdf