CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI385425_p0 (108731)

Formula C₂₃H₂₀N₄O₂

MW 384.44

InChIKey KGHMYJFHUHFOGL-ZFAKBIADNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 4.25388

PSA 97.51

MR 112.116

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.26689

PM7_Total_Energy_ev -4428.5635

PM7_Electronic_Energy_ev -36906.01191

PM7_Dipole_Debye 2.30574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 405.14

PM7_COSMO_Volue_cubic_ang 475.08

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -5.1065

PM7_Electronigativity_ev 5.1065

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 3.1634528994298194

OPENEYE_Name 2-[(~{Z})-[(benzhydrylamino)-(4-cyanoanilino)methylene]amino]acetic acid

SMILES C(#N)c1ccc(cc1)NC(=NCC(=O)O)NC(c2ccccc2)c3ccccc3

Canonical_SMILES N#Cc1ccc(cc1)N/C(=NCC(=O)O)/NC(c1ccccc1)c1ccccc1

InChI 1/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)/f/h26-28H

InChI_3D 1S/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)

AuxInfo 1/1/N:2,3,4,5,6,7,10,11,12,13,8,9,14,15,1,22,16,17,18,19,20,23,21,24,25,26,27,28,29/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)(28,29)/F:2,3,4,5,6,7,10,11,12,13,8,9,14,15,1,22,16,17,18,19,20,23,21,24,25,26,27,29,28/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;;s4;d5;s6;d7;d8;s9;s1s8d9;d10s11;d12s13;s14d15;;;s20;s17s18;t1;w21s22;s19s21;s21s23;d20;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s26;s27;s29;/rC:-5.2052,6.7656,0;;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-4.342,5.2656,0;-3.4745,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;-3.4715,4.763,0;-2.604,6.2655,0;-4.3391,6.2656,0;0,2.0104,0;1.75,3.7604,0;-2.5981,5.2604,0;.866,7.2604,0;-.866,5.2604,0;0,6.7604,0;0,3.7604,0;-6.0712,7.2656,0;-.866,6.2604,0;-1.7321,4.7604,0;0,4.7604,0;.866,8.2604,0;1.732,6.7604,0;0,-.5,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-4.7754,5.0162,0;-3.4753,7.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-3.473,4.263,0;-2.1717,6.5168,0;-.25,7.1934,0;.25,6.3274,0;-.5,3.7604,0;-1.7321,4.2604,0;.433,5.0104,0;2.1651,7.0104,0;

Duplicates ChEBI385425_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000385250-0000385499/ChEBI385425_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000385250-0000385499/ChEBI385425_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000385250-0000385499/ChEBI385425_p0.sdf

Formula	C₂₃H₂₀N₄O₂
MW	384.44
InChIKey	KGHMYJFHUHFOGL-ZFAKBIADNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	4.25388
PSA	97.51
MR	112.116
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.26689
PM7_Total_Energy_ev	-4428.5635
PM7_Electronic_Energy_ev	-36906.01191
PM7_Dipole_Debye	2.30574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	405.14
PM7_COSMO_Volue_cubic_ang	475.08
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-5.1065
PM7_Electronigativity_ev	5.1065
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	3.1634528994298194
OPENEYE_Name	2-[(~{Z})-[(benzhydrylamino)-(4-cyanoanilino)methylene]amino]acetic acid
SMILES	C(#N)c1ccc(cc1)NC(=NCC(=O)O)NC(c2ccccc2)c3ccccc3
Canonical_SMILES	N#Cc1ccc(cc1)N/C(=NCC(=O)O)/NC(c1ccccc1)c1ccccc1
InChI	1/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)/f/h26-28H
InChI_3D	1S/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)
AuxInfo	1/1/N:2,3,4,5,6,7,10,11,12,13,8,9,14,15,1,22,16,17,18,19,20,23,21,24,25,26,27,28,29/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)(28,29)/F:2,3,4,5,6,7,10,11,12,13,8,9,14,15,1,22,16,17,18,19,20,23,21,24,25,26,27,29,28/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;;s4;d5;s6;d7;d8;s9;s1s8d9;d10s11;d12s13;s14d15;;;s20;s17s18;t1;w21s22;s19s21;s21s23;d20;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s26;s27;s29;/rC:-5.2052,6.7656,0;;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-4.342,5.2656,0;-3.4745,6.7681,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;-3.4715,4.763,0;-2.604,6.2655,0;-4.3391,6.2656,0;0,2.0104,0;1.75,3.7604,0;-2.5981,5.2604,0;.866,7.2604,0;-.866,5.2604,0;0,6.7604,0;0,3.7604,0;-6.0712,7.2656,0;-.866,6.2604,0;-1.7321,4.7604,0;0,4.7604,0;.866,8.2604,0;1.732,6.7604,0;0,-.5,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-4.7754,5.0162,0;-3.4753,7.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-3.473,4.263,0;-2.1717,6.5168,0;-.25,7.1934,0;.25,6.3274,0;-.5,3.7604,0;-1.7321,4.2604,0;.433,5.0104,0;2.1651,7.0104,0;
Duplicates	ChEBI385425_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000385250-0000385499/ChEBI385425_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000385250-0000385499/ChEBI385425_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000385250-0000385499/ChEBI385425_p0.sdf