CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08169 (7739)

Formula C₁₉H₁₆N₂O₂

MW 304.35

InChIKey CAGGGMPTWTUYHZ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.11078

PSA 73.12

MR 88.9585

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.84362

PM7_Total_Energy_ev -3511.14852

PM7_Electronic_Energy_ev -24362.25447

PM7_Dipole_Debye 1.02268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 341.42

PM7_COSMO_Volue_cubic_ang 369.15

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 2.991495735275806

OPENEYE_Name (~{Z})-2-cyano-3-cyclopropyl-3-hydroxy-~{N}-(4-phenylphenyl)prop-2-enamide

SMILES C(#N)C(=C(C1CC1)O)C(=O)Nc2ccc(cc2)c3ccccc3

Canonical_SMILES N#C/C(=C(C1CC1)/O)/C(=O)Nc1ccc(cc1)c1ccccc1

InChI 1/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,22H,6-7H2,(H,21,23)/f/h21H

InChI_3D 1S/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,22H,6-7H2,(H,21,23)/b18-17-

AuxInfo 1/1/N:2,3,4,5,6,17,18,7,8,9,10,1,11,12,19,13,14,15,16,20,21,23,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8s11;s9d10;s1;w14;s14;;s17;s15s17s18;t1;s13s16;d16;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s21;s23;/rC:0,8.0208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;.866,7.5208,0;1.732,8.0208,0;.866,6.5208,0;3.2426,8.2878,0;3.585,7.3483,0;2.5981,7.5208,0;-.866,8.5208,0;0,6.0208,0;1.7321,6.0208,0;1.732,9.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;3.6756,8.5378,0;2.9214,8.671,0;3.5855,6.8483,0;4.0773,7.4354,0;2.4274,7.0508,0;-.433,6.2708,0;1.299,9.2708,0;

Duplicates DB08169

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08169.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08169.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08169.sdf

Formula	C₁₉H₁₆N₂O₂
MW	304.35
InChIKey	CAGGGMPTWTUYHZ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.11078
PSA	73.12
MR	88.9585
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.84362
PM7_Total_Energy_ev	-3511.14852
PM7_Electronic_Energy_ev	-24362.25447
PM7_Dipole_Debye	1.02268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	341.42
PM7_COSMO_Volue_cubic_ang	369.15
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	2.991495735275806
OPENEYE_Name	(~{Z})-2-cyano-3-cyclopropyl-3-hydroxy-~{N}-(4-phenylphenyl)prop-2-enamide
SMILES	C(#N)C(=C(C1CC1)O)C(=O)Nc2ccc(cc2)c3ccccc3
Canonical_SMILES	N#C/C(=C(C1CC1)/O)/C(=O)Nc1ccc(cc1)c1ccccc1
InChI	1/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,22H,6-7H2,(H,21,23)/f/h21H
InChI_3D	1S/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,22H,6-7H2,(H,21,23)/b18-17-
AuxInfo	1/1/N:2,3,4,5,6,17,18,7,8,9,10,1,11,12,19,13,14,15,16,20,21,23,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8s11;s9d10;s1;w14;s14;;s17;s15s17s18;t1;s13s16;d16;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s21;s23;/rC:0,8.0208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;.866,7.5208,0;1.732,8.0208,0;.866,6.5208,0;3.2426,8.2878,0;3.585,7.3483,0;2.5981,7.5208,0;-.866,8.5208,0;0,6.0208,0;1.7321,6.0208,0;1.732,9.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;3.6756,8.5378,0;2.9214,8.671,0;3.5855,6.8483,0;4.0773,7.4354,0;2.4274,7.0508,0;-.433,6.2708,0;1.299,9.2708,0;
Duplicates	DB08169
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08169.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08169.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08169.sdf