CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07443 (6888)

Formula C₁₇H₁₄N₂O₂

MW 278.31

InChIKey MUVPBAIVOHJDOC-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

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 3.28

logP 3.72068

PSA 73.12

MR 81.4585

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.86967

PM7_Total_Energy_ev -3239.53414

PM7_Electronic_Energy_ev -21258.64084

PM7_Dipole_Debye 0.89125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 314.82

PM7_COSMO_Volue_cubic_ang 334.12

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -4.8875

PM7_Electronigativity_ev 4.8875

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 2.953103752008901

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

SMILES C(#N)C(=C(C)O)C(=O)Nc1ccc(cc1)c2ccccc2

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

InChI 1/C17H14N2O2/c1-12(20)16(11-18)17(21)19-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,20H,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C17H14N2O2/c1-12(20)16(11-18)17(21)19-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,20H,1H3,(H,19,21)/b16-12-

AuxInfo 1/1/N:17,2,3,4,5,6,7,8,9,10,1,15,11,12,13,14,16,18,19,21,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8s11;s9d10;s1;w14;s14;s15;t1;s13s16;d16;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s19;s21;/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;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;2.3481,7.0878,0;2.8481,7.9538,0;3.0311,7.2708,0;-.433,6.2708,0;1.299,9.2708,0;

Duplicates DB07443

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07443.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07443.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07443.sdf

Formula	C₁₇H₁₄N₂O₂
MW	278.31
InChIKey	MUVPBAIVOHJDOC-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
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	3.28
logP	3.72068
PSA	73.12
MR	81.4585
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.86967
PM7_Total_Energy_ev	-3239.53414
PM7_Electronic_Energy_ev	-21258.64084
PM7_Dipole_Debye	0.89125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	314.82
PM7_COSMO_Volue_cubic_ang	334.12
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-4.8875
PM7_Electronigativity_ev	4.8875
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	2.953103752008901
OPENEYE_Name	(~{Z})-2-cyano-3-hydroxy-~{N}-(4-phenylphenyl)but-2-enamide
SMILES	C(#N)C(=C(C)O)C(=O)Nc1ccc(cc1)c2ccccc2
Canonical_SMILES	N#C/C(=C(/O)C)/C(=O)Nc1ccc(cc1)c1ccccc1
InChI	1/C17H14N2O2/c1-12(20)16(11-18)17(21)19-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,20H,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C17H14N2O2/c1-12(20)16(11-18)17(21)19-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,20H,1H3,(H,19,21)/b16-12-
AuxInfo	1/1/N:17,2,3,4,5,6,7,8,9,10,1,15,11,12,13,14,16,18,19,21,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8s11;s9d10;s1;w14;s14;s15;t1;s13s16;d16;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s19;s21;/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;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;2.3481,7.0878,0;2.8481,7.9538,0;3.0311,7.2708,0;-.433,6.2708,0;1.299,9.2708,0;
Duplicates	DB07443
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07443.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07443.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07443.sdf