CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112129 (13269)

Formula C₁₉H₂₃NO₂S

MW 329.46

InChIKey GJSDPADSGRQDAM-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 5.3707

PSA 77.13

MR 99.2347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.73419

PM7_Total_Energy_ev -3597.89725

PM7_Electronic_Energy_ev -27506.1577

PM7_Dipole_Debye 4.89127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 357.77

PM7_COSMO_Volue_cubic_ang 421.17

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -4.521

PM7_Electronigativity_ev 4.521

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 2.506676600441501

OPENEYE_Name ~{N}-(4-phenoxyphenyl)-7-sulfanyl-heptanamide

SMILES c1ccc(cc1)Oc2ccc(cc2)NC(=O)CCCCCCS

Canonical_SMILES SCCCCCCC(=O)Nc1ccc(cc1)Oc1ccccc1

InChI 1/C19H23NO2S/c21-19(10-6-1-2-7-15-23)20-16-11-13-18(14-12-16)22-17-8-4-3-5-9-17/h3-5,8-9,11-14,23H,1-2,6-7,10,15H2,(H,20,21)/f/h20H

InChI_3D 1S/C19H23NO2S/c21-19(10-6-1-2-7-15-23)20-16-11-13-18(14-12-16)22-17-8-4-3-5-9-17/h3-5,8-9,11-14,23H,1-2,6-7,10,15H2,(H,20,21)

AuxInfo 1/1/N:16,17,1,2,3,15,18,6,7,14,4,5,8,9,19,10,11,12,13,20,21,22,23/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s13;s14;s15;s16;s17;s18;s10s13;d13;s11s12;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-4.3391,5.2656,0;-5.2052,5.7656,0;-6.0712,6.2656,0;-6.9372,6.7656,0;-7.8032,7.2656,0;-8.6693,7.7656,0;-9.5353,8.2656,0;-3.4731,5.7656,0;-4.3391,4.2656,0;0,3.7604,0;-10.4013,8.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-5.4552,5.3326,0;-4.9552,6.1986,0;-6.3212,5.8326,0;-5.8212,6.6986,0;-7.1872,6.3326,0;-6.6872,7.1986,0;-8.0532,6.8326,0;-7.5532,7.6986,0;-8.9193,7.3326,0;-8.4193,8.1986,0;-9.7853,7.8326,0;-9.2853,8.6986,0;-3.4731,6.2656,0;-10.8343,8.5156,0;

Duplicates CHEMBL112129

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112129.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112129.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112129.sdf

Formula	C₁₉H₂₃NO₂S
MW	329.46
InChIKey	GJSDPADSGRQDAM-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	5.3707
PSA	77.13
MR	99.2347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.73419
PM7_Total_Energy_ev	-3597.89725
PM7_Electronic_Energy_ev	-27506.1577
PM7_Dipole_Debye	4.89127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	357.77
PM7_COSMO_Volue_cubic_ang	421.17
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-4.521
PM7_Electronigativity_ev	4.521
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	2.506676600441501
OPENEYE_Name	~{N}-(4-phenoxyphenyl)-7-sulfanyl-heptanamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)NC(=O)CCCCCCS
Canonical_SMILES	SCCCCCCC(=O)Nc1ccc(cc1)Oc1ccccc1
InChI	1/C19H23NO2S/c21-19(10-6-1-2-7-15-23)20-16-11-13-18(14-12-16)22-17-8-4-3-5-9-17/h3-5,8-9,11-14,23H,1-2,6-7,10,15H2,(H,20,21)/f/h20H
InChI_3D	1S/C19H23NO2S/c21-19(10-6-1-2-7-15-23)20-16-11-13-18(14-12-16)22-17-8-4-3-5-9-17/h3-5,8-9,11-14,23H,1-2,6-7,10,15H2,(H,20,21)
AuxInfo	1/1/N:16,17,1,2,3,15,18,6,7,14,4,5,8,9,19,10,11,12,13,20,21,22,23/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s13;s14;s15;s16;s17;s18;s10s13;d13;s11s12;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-4.3391,5.2656,0;-5.2052,5.7656,0;-6.0712,6.2656,0;-6.9372,6.7656,0;-7.8032,7.2656,0;-8.6693,7.7656,0;-9.5353,8.2656,0;-3.4731,5.7656,0;-4.3391,4.2656,0;0,3.7604,0;-10.4013,8.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-5.4552,5.3326,0;-4.9552,6.1986,0;-6.3212,5.8326,0;-5.8212,6.6986,0;-7.1872,6.3326,0;-6.6872,7.1986,0;-8.0532,6.8326,0;-7.5532,7.6986,0;-8.9193,7.3326,0;-8.4193,8.1986,0;-9.7853,7.8326,0;-9.2853,8.6986,0;-3.4731,6.2656,0;-10.8343,8.5156,0;
Duplicates	CHEMBL112129
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112129.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112129.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112129.sdf