CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13286_s0 (11021)

Formula C₁₉H₂₂N₂O₃

MW 326.39

InChIKey FLWFHHFTIRLFPV-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.0107

PSA 69.64

MR 95.4825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.06286

PM7_Total_Energy_ev -3888.20478

PM7_Electronic_Energy_ev -31006.09904

PM7_Dipole_Debye 3.77839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 350.71

PM7_COSMO_Volue_cubic_ang 411.24

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 8.638

PM7_Global_Hardness_ev 4.319

PM7_Global_Softness_ev 0.23153507756425099

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -1.07975

PM7_Electrophilicity_ev 2.2596346376476037

OPENEYE_Name (2~{S})-2-[anilino(phenyl)carbamoyl]hexanoic acid

SMILES c1ccc(cc1)NN(c2ccccc2)C(=O)C(C(=O)O)CCCC

Canonical_SMILES CCCC[C@@H](C(=O)N(c1ccccc1)Nc1ccccc1)C(=O)O

InChI 1/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)/t17-/m0/s1

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,6,7,8,9,10,18,11,12,19,13,14,20,21,22,23,24/E:(6,7)(8,9)(10,11)(12,13)(23,24)/F:15,16,17,1,2,3,4,5,6,7,8,9,10,18,11,12,19,13,14,20,21,22,24,23/E:(6,7)(8,9)(10,11)(12,13)/rA:46cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s16;s17;s13s14s18;s11;s12s13s20;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;/rC:;-.866,8.0208,0;-.8675,.4975,0;.8675,.4975,0;.0015,7.5233,0;-1.7335,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,6.5181,0;-1.7335,6.5181,0;0,2.0104,0;-.866,6.0104,0;-1.7321,3.7604,0;-3.4641,4.7604,0;-4.5981,.7963,0;-4.0981,1.6623,0;-3.5981,2.5283,0;-3.0981,3.3944,0;-2.5981,4.2604,0;0,3.7604,0;-.866,4.2604,0;-1.7321,2.7604,0;-4.3301,4.2604,0;-3.4641,5.7604,0;0,-.5,0;-.866,8.5208,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,7.7739,0;-2.1662,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,6.2694,0;-2.1673,6.2694,0;-4.1651,.5463,0;-5.0311,1.0463,0;-4.8481,.3633,0;-4.5311,1.9123,0;-3.6651,1.4123,0;-4.0311,2.7783,0;-3.1651,2.2783,0;-2.6651,3.1444,0;-3.5311,3.6444,0;-2.3481,4.6934,0;.433,4.0104,0;-3.8971,6.0104,0;

Duplicates DB13286_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13286_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13286_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13286_s0.sdf

Formula	C₁₉H₂₂N₂O₃
MW	326.39
InChIKey	FLWFHHFTIRLFPV-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.0107
PSA	69.64
MR	95.4825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.06286
PM7_Total_Energy_ev	-3888.20478
PM7_Electronic_Energy_ev	-31006.09904
PM7_Dipole_Debye	3.77839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	350.71
PM7_COSMO_Volue_cubic_ang	411.24
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	8.638
PM7_Global_Hardness_ev	4.319
PM7_Global_Softness_ev	0.23153507756425099
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-1.07975
PM7_Electrophilicity_ev	2.2596346376476037
OPENEYE_Name	(2~{S})-2-[anilino(phenyl)carbamoyl]hexanoic acid
SMILES	c1ccc(cc1)NN(c2ccccc2)C(=O)C(C(=O)O)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N(c1ccccc1)Nc1ccccc1)C(=O)O
InChI	1/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)/t17-/m0/s1
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,6,7,8,9,10,18,11,12,19,13,14,20,21,22,23,24/E:(6,7)(8,9)(10,11)(12,13)(23,24)/F:15,16,17,1,2,3,4,5,6,7,8,9,10,18,11,12,19,13,14,20,21,22,24,23/E:(6,7)(8,9)(10,11)(12,13)/rA:46cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s16;s17;s13s14s18;s11;s12s13s20;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;/rC:;-.866,8.0208,0;-.8675,.4975,0;.8675,.4975,0;.0015,7.5233,0;-1.7335,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,6.5181,0;-1.7335,6.5181,0;0,2.0104,0;-.866,6.0104,0;-1.7321,3.7604,0;-3.4641,4.7604,0;-4.5981,.7963,0;-4.0981,1.6623,0;-3.5981,2.5283,0;-3.0981,3.3944,0;-2.5981,4.2604,0;0,3.7604,0;-.866,4.2604,0;-1.7321,2.7604,0;-4.3301,4.2604,0;-3.4641,5.7604,0;0,-.5,0;-.866,8.5208,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,7.7739,0;-2.1662,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,6.2694,0;-2.1673,6.2694,0;-4.1651,.5463,0;-5.0311,1.0463,0;-4.8481,.3633,0;-4.5311,1.9123,0;-3.6651,1.4123,0;-4.0311,2.7783,0;-3.1651,2.2783,0;-2.6651,3.1444,0;-3.5311,3.6444,0;-2.3481,4.6934,0;.433,4.0104,0;-3.8971,6.0104,0;
Duplicates	DB13286_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13286_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13286_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13286_s0.sdf