CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07496 (6947)

Formula C₁₃H₁₂N₂O

MW 212.25

InChIKey GWEHVDNNLFDJLR-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.4766

PSA 41.13

MR 65.1634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.0188

PM7_Total_Energy_ev -2426.26944

PM7_Electronic_Energy_ev -14457.87308

PM7_Dipole_Debye 3.67442

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.131

PM7_COSMO_Area_square_ang 249.65

PM7_COSMO_Volue_cubic_ang 256.66

PM7_Electron_Affinity_ev 0.131

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 8.692

PM7_Global_Hardness_ev 4.346

PM7_Global_Softness_ev 0.2300966405890474

PM7_Chemical_Potential_ev -4.477

PM7_Electronigativity_ev 4.477

PM7_Back_Donation_Energy_ev -1.0865

PM7_Electrophilicity_ev 2.305974344224574

OPENEYE_Name 1,3-diphenylurea

SMILES c1ccc(cc1)NC(=O)Nc2ccccc2

Canonical_SMILES O=C(Nc1ccccc1)Nc1ccccc1

InChI 1/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11s13;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;/rC:;3.4731,6.0156,0;-.8675,.4975,0;.8675,.4975,0;3.476,5.0156,0;2.6085,6.5181,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,4.513,0;1.738,6.0155,0;0,2.0104,0;1.7321,5.0104,0;.866,3.5104,0;0,3.0104,0;.866,4.5104,0;1.7321,3.0104,0;0,-.5,0;3.9061,6.2656,0;-1.3001,.2469,0;1.3001,.2469,0;3.9094,4.7662,0;2.6092,7.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,4.013,0;1.3057,6.2668,0;-.433,3.2604,0;.433,4.7604,0;

Duplicates DB07496

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07496.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07496.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07496.sdf

Formula	C₁₃H₁₂N₂O
MW	212.25
InChIKey	GWEHVDNNLFDJLR-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.4766
PSA	41.13
MR	65.1634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.0188
PM7_Total_Energy_ev	-2426.26944
PM7_Electronic_Energy_ev	-14457.87308
PM7_Dipole_Debye	3.67442
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.131
PM7_COSMO_Area_square_ang	249.65
PM7_COSMO_Volue_cubic_ang	256.66
PM7_Electron_Affinity_ev	0.131
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	8.692
PM7_Global_Hardness_ev	4.346
PM7_Global_Softness_ev	0.2300966405890474
PM7_Chemical_Potential_ev	-4.477
PM7_Electronigativity_ev	4.477
PM7_Back_Donation_Energy_ev	-1.0865
PM7_Electrophilicity_ev	2.305974344224574
OPENEYE_Name	1,3-diphenylurea
SMILES	c1ccc(cc1)NC(=O)Nc2ccccc2
Canonical_SMILES	O=C(Nc1ccccc1)Nc1ccccc1
InChI	1/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)/F:m/E:m/rA:28nCCCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11s13;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;/rC:;3.4731,6.0156,0;-.8675,.4975,0;.8675,.4975,0;3.476,5.0156,0;2.6085,6.5181,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,4.513,0;1.738,6.0155,0;0,2.0104,0;1.7321,5.0104,0;.866,3.5104,0;0,3.0104,0;.866,4.5104,0;1.7321,3.0104,0;0,-.5,0;3.9061,6.2656,0;-1.3001,.2469,0;1.3001,.2469,0;3.9094,4.7662,0;2.6092,7.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,4.013,0;1.3057,6.2668,0;-.433,3.2604,0;.433,4.7604,0;
Duplicates	DB07496
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07496.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07496.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07496.sdf