CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101098 (1168)

Formula C₁₉H₂₁NO₂

MW 295.38

InChIKey WSPYFANRPUFZCC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.5484

PSA 50.19

MR 89.4288

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.76095

PM7_Total_Energy_ev -3393.95931

PM7_Electronic_Energy_ev -25201.88499

PM7_Dipole_Debye 3.94846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 334.06

PM7_COSMO_Volue_cubic_ang 384.92

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 9.157

PM7_Global_Hardness_ev 4.5785

PM7_Global_Softness_ev 0.21841214371519058

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.144625

PM7_Electrophilicity_ev 2.475907202140439

OPENEYE_Name (~{Z})-8-phenyl-8-(3-pyridyl)oct-7-enoic acid

SMILES c1ccc(cc1)C(=CCCCCCC(=O)O)c2cccnc2

Canonical_SMILES OC(=O)CCCCC/C=C(c1cccnc1)/c1ccccc1

InChI 1/C19H21NO2/c21-19(22)13-7-2-1-6-12-18(16-9-4-3-5-10-16)17-11-8-14-20-15-17/h3-5,8-12,14-15H,1-2,6-7,13H2,(H,21,22)/f/h21H

InChI_3D 1S/C19H21NO2/c21-19(22)13-7-2-1-6-12-18(16-9-4-3-5-10-16)17-11-8-14-20-15-17/h3-5,8-12,14-15H,1-2,6-7,13H2,(H,21,22)/b18-12-

AuxInfo 1/1/N:17,19,1,2,3,15,18,4,5,6,7,12,16,8,9,10,11,13,14,20,21,22/E:(4,5)(9,10)(21,22)/F:17,19,1,2,3,15,18,4,5,6,7,12,16,8,9,10,11,13,14,20,22,21/E:(4,5)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;s10s11w12;;s12;s14;s15;s16;s17s18;d8s9;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:2.3774,-3.3901,0;1.5106,-2.8913,0;3.2456,-2.8939,0;-.8675,.4975,0;1.5121,-1.8861,0;3.2471,-1.8887,0;;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;.8675,.4975,0;3.2485,.119,0;2.3818,-.3797,0;3.2572,6.119,0;3.25,1.119,0;3.2558,5.119,0;3.2514,2.119,0;3.2543,4.119,0;3.2529,3.119,0;0,2.0104,0;4.124,6.6178,0;2.3919,6.6203,0;2.3767,-3.8901,0;1.0776,-3.1413,0;3.6779,-3.1451,0;-1.3001,.2469,0;1.0787,-1.6368,0;3.6812,-1.6406,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6812,-.1316,0;2.75,1.1198,0;3.75,1.1183,0;3.7558,5.1183,0;2.7558,5.1198,0;2.7514,2.1198,0;3.7514,2.1183,0;3.7543,4.1183,0;2.7543,4.1198,0;2.7529,3.1198,0;3.7529,3.1183,0;2.3927,7.1203,0;

Duplicates CHEMBL101098;CHEMBL319769

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101098.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101098.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101098.sdf

Formula	C₁₉H₂₁NO₂
MW	295.38
InChIKey	WSPYFANRPUFZCC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.5484
PSA	50.19
MR	89.4288
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.76095
PM7_Total_Energy_ev	-3393.95931
PM7_Electronic_Energy_ev	-25201.88499
PM7_Dipole_Debye	3.94846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	334.06
PM7_COSMO_Volue_cubic_ang	384.92
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	9.157
PM7_Global_Hardness_ev	4.5785
PM7_Global_Softness_ev	0.21841214371519058
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.144625
PM7_Electrophilicity_ev	2.475907202140439
OPENEYE_Name	(~{Z})-8-phenyl-8-(3-pyridyl)oct-7-enoic acid
SMILES	c1ccc(cc1)C(=CCCCCCC(=O)O)c2cccnc2
Canonical_SMILES	OC(=O)CCCCC/C=C(c1cccnc1)/c1ccccc1
InChI	1/C19H21NO2/c21-19(22)13-7-2-1-6-12-18(16-9-4-3-5-10-16)17-11-8-14-20-15-17/h3-5,8-12,14-15H,1-2,6-7,13H2,(H,21,22)/f/h21H
InChI_3D	1S/C19H21NO2/c21-19(22)13-7-2-1-6-12-18(16-9-4-3-5-10-16)17-11-8-14-20-15-17/h3-5,8-12,14-15H,1-2,6-7,13H2,(H,21,22)/b18-12-
AuxInfo	1/1/N:17,19,1,2,3,15,18,4,5,6,7,12,16,8,9,10,11,13,14,20,21,22/E:(4,5)(9,10)(21,22)/F:17,19,1,2,3,15,18,4,5,6,7,12,16,8,9,10,11,13,14,20,22,21/E:(4,5)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;s10s11w12;;s12;s14;s15;s16;s17s18;d8s9;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:2.3774,-3.3901,0;1.5106,-2.8913,0;3.2456,-2.8939,0;-.8675,.4975,0;1.5121,-1.8861,0;3.2471,-1.8887,0;;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;.8675,.4975,0;3.2485,.119,0;2.3818,-.3797,0;3.2572,6.119,0;3.25,1.119,0;3.2558,5.119,0;3.2514,2.119,0;3.2543,4.119,0;3.2529,3.119,0;0,2.0104,0;4.124,6.6178,0;2.3919,6.6203,0;2.3767,-3.8901,0;1.0776,-3.1413,0;3.6779,-3.1451,0;-1.3001,.2469,0;1.0787,-1.6368,0;3.6812,-1.6406,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6812,-.1316,0;2.75,1.1198,0;3.75,1.1183,0;3.7558,5.1183,0;2.7558,5.1198,0;2.7514,2.1198,0;3.7514,2.1183,0;3.7543,4.1183,0;2.7543,4.1198,0;2.7529,3.1198,0;3.7529,3.1183,0;2.3927,7.1203,0;
Duplicates	CHEMBL101098;CHEMBL319769
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101098.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101098.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101098.sdf