CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189401_p0_t0 (2531472)

Formula C₁₈H₁₆N₄O₂

MW 320.35

InChIKey VQFDNBWAZRUAJS-JFRKDZMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.1084

PSA 96.58

MR 95.9078

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.58179

PM7_Total_Energy_ev -3761.74781

PM7_Electronic_Energy_ev -27690.38287

PM7_Dipole_Debye 4.23676

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -1.523

PM7_COSMO_Area_square_ang 341.11

PM7_COSMO_Volue_cubic_ang 371.76

PM7_Electron_Affinity_ev 1.523

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.062

PM7_Global_Hardness_ev 3.531

PM7_Global_Softness_ev 0.2832058906825262

PM7_Chemical_Potential_ev -5.054

PM7_Electronigativity_ev 5.054

PM7_Back_Donation_Energy_ev -0.88275

PM7_Electrophilicity_ev 3.6169521382044745

OPENEYE_Name (2~{Z})-4-amino-5-oxo-~{N}-phenyl-2-(p-tolylimino)pyrrole-3-carboxamide

SMILES c1ccc(cc1)NC(=O)C2=C(C(=O)NC2=Nc3ccc(cc3)C)N

Canonical_SMILES Cc1ccc(cc1)/N=C/1NC(=O)C(=C1C(=O)Nc1ccccc1)N

InChI 1/C18H16N4O2/c1-11-7-9-13(10-8-11)20-16-14(15(19)18(24)22-16)17(23)21-12-5-3-2-4-6-12/h2-10H,1H3,(H,21,23)(H3,19,20,22,24)/f/h21-22H,19H2

InChI_3D 1S/C18H16N4O2/c1-11-7-9-13(10-8-11)20-16-14(15(19)18(24)22-16)17(23)21-12-5-3-2-4-6-12/h2-10H,1H3,(H,21,23)(H3,19,20,22,24)

AuxInfo 1/1/N:18,1,2,3,8,9,4,5,6,7,10,12,11,13,14,15,17,16,21,19,22,20,24,23/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;d13;s13;s14;s13;s10;s11w15;s15s16;s14;s12s17;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s20;s21;s21;s22;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-.9327,3.8989,0;-2.6296,3.5375,0;-.7233,2.9158,0;-2.4202,2.5543,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-1.8848,4.2048,0;-1.466,2.2385,0;-.7722,-2.5306,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;-2.0931,5.1828,0;-1.2577,1.2604,0;.5008,1.5426,0;1.5883,-.8097,0;-.1833,-1.7223,0;2.2648,1.2595,0;-1.5832,-.7024,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-.5617,4.2342,0;-3.105,3.6925,0;-.2472,2.7629,0;-2.7926,2.2207,0;-1.9764,-1.9737,0;.1271,-3.5061,0;-1.6041,5.287,0;-2.5821,5.0787,0;-2.1973,5.6719,0;.5,2.0426,0;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;

Duplicates CHEMBL5189401_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189401_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189401_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189401_p0_t0.sdf

Formula	C₁₈H₁₆N₄O₂
MW	320.35
InChIKey	VQFDNBWAZRUAJS-JFRKDZMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.1084
PSA	96.58
MR	95.9078
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.58179
PM7_Total_Energy_ev	-3761.74781
PM7_Electronic_Energy_ev	-27690.38287
PM7_Dipole_Debye	4.23676
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-1.523
PM7_COSMO_Area_square_ang	341.11
PM7_COSMO_Volue_cubic_ang	371.76
PM7_Electron_Affinity_ev	1.523
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.062
PM7_Global_Hardness_ev	3.531
PM7_Global_Softness_ev	0.2832058906825262
PM7_Chemical_Potential_ev	-5.054
PM7_Electronigativity_ev	5.054
PM7_Back_Donation_Energy_ev	-0.88275
PM7_Electrophilicity_ev	3.6169521382044745
OPENEYE_Name	(2~{Z})-4-amino-5-oxo-~{N}-phenyl-2-(p-tolylimino)pyrrole-3-carboxamide
SMILES	c1ccc(cc1)NC(=O)C2=C(C(=O)NC2=Nc3ccc(cc3)C)N
Canonical_SMILES	Cc1ccc(cc1)/N=C/1NC(=O)C(=C1C(=O)Nc1ccccc1)N
InChI	1/C18H16N4O2/c1-11-7-9-13(10-8-11)20-16-14(15(19)18(24)22-16)17(23)21-12-5-3-2-4-6-12/h2-10H,1H3,(H,21,23)(H3,19,20,22,24)/f/h21-22H,19H2
InChI_3D	1S/C18H16N4O2/c1-11-7-9-13(10-8-11)20-16-14(15(19)18(24)22-16)17(23)21-12-5-3-2-4-6-12/h2-10H,1H3,(H,21,23)(H3,19,20,22,24)
AuxInfo	1/1/N:18,1,2,3,8,9,4,5,6,7,10,12,11,13,14,15,17,16,21,19,22,20,24,23/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;d13;s13;s14;s13;s10;s11w15;s15s16;s14;s12s17;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s20;s21;s21;s22;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-.9327,3.8989,0;-2.6296,3.5375,0;-.7233,2.9158,0;-2.4202,2.5543,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-1.8848,4.2048,0;-1.466,2.2385,0;-.7722,-2.5306,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;-2.0931,5.1828,0;-1.2577,1.2604,0;.5008,1.5426,0;1.5883,-.8097,0;-.1833,-1.7223,0;2.2648,1.2595,0;-1.5832,-.7024,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-.5617,4.2342,0;-3.105,3.6925,0;-.2472,2.7629,0;-2.7926,2.2207,0;-1.9764,-1.9737,0;.1271,-3.5061,0;-1.6041,5.287,0;-2.5821,5.0787,0;-2.1973,5.6719,0;.5,2.0426,0;2.0856,-.7581,0;1.3844,-1.2663,0;.3139,-1.7752,0;
Duplicates	CHEMBL5189401_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189401_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189401_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189401_p0_t0.sdf