CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI385425_p7 (108732)

Formula C₂₃H₂₀N₄O₂

MW 384.44

InChIKey KGHMYJFHUHFOGL-PLJOYGPPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

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 1.47

logP 4.46808

PSA 109

MR 113.079

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.93674

PM7_Total_Energy_ev -4427.69549

PM7_Electronic_Energy_ev -37216.10253

PM7_Dipole_Debye 11.80735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -1.733

PM7_COSMO_Area_square_ang 402.2

PM7_COSMO_Volue_cubic_ang 473

PM7_Electron_Affinity_ev 1.733

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.055

PM7_Global_Hardness_ev 3.5275

PM7_Global_Softness_ev 0.28348688873139616

PM7_Chemical_Potential_ev -5.2605

PM7_Electronigativity_ev 5.2605

PM7_Back_Donation_Energy_ev -0.881875

PM7_Electrophilicity_ev 3.922446527285613

OPENEYE_Name 2-[(benzhydrylamino)-(4-cyanoanilino)methylene]ammonioacetate

SMILES C(#N)c1ccc(cc1)NC(=[NH+]CC(=O)[O-])NC(c2ccccc2)c3ccccc3

Canonical_SMILES N#Cc1ccc(cc1)N/C(=[NH]CC(=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/h25-27H

InChI_3D 1S/C23H21N4O2/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/h1-14,22,25-27H,16H2,(H,28,29)/b25-23+

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:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNN+NNOO-HHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-5.8547,7.1406,0;;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-4.9916,5.6406,0;-4.1241,7.1431,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;-4.121,5.138,0;-3.2535,6.6405,0;-4.9887,6.6406,0;0,2.0104,0;1.75,3.7604,0;-3.2476,5.6354,0;.866,7.2604,0;-.866,5.2604,0;0,6.7604,0;0,3.7604,0;-6.7207,7.6406,0;-.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;-5.4249,5.3912,0;-4.1248,7.6431,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-4.1225,4.638,0;-2.8213,6.8918,0;-.25,7.1934,0;.25,6.3274,0;-.5,3.7604,0;-1.7321,4.2604,0;.433,5.0104,0;-1.299,6.5104,0;

Duplicates ChEBI385425_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000385250-0000385499/ChEBI385425_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000385250-0000385499/ChEBI385425_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000385250-0000385499/ChEBI385425_p7.sdf

Formula	C₂₃H₂₀N₄O₂
MW	384.44
InChIKey	KGHMYJFHUHFOGL-PLJOYGPPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
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	1.47
logP	4.46808
PSA	109
MR	113.079
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.93674
PM7_Total_Energy_ev	-4427.69549
PM7_Electronic_Energy_ev	-37216.10253
PM7_Dipole_Debye	11.80735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-1.733
PM7_COSMO_Area_square_ang	402.2
PM7_COSMO_Volue_cubic_ang	473
PM7_Electron_Affinity_ev	1.733
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.055
PM7_Global_Hardness_ev	3.5275
PM7_Global_Softness_ev	0.28348688873139616
PM7_Chemical_Potential_ev	-5.2605
PM7_Electronigativity_ev	5.2605
PM7_Back_Donation_Energy_ev	-0.881875
PM7_Electrophilicity_ev	3.922446527285613
OPENEYE_Name	2-[(benzhydrylamino)-(4-cyanoanilino)methylene]ammonioacetate
SMILES	C(#N)c1ccc(cc1)NC(=[NH+]CC(=O)[O-])NC(c2ccccc2)c3ccccc3
Canonical_SMILES	N#Cc1ccc(cc1)N/C(=[NH]CC(=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/h25-27H
InChI_3D	1S/C23H21N4O2/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/h1-14,22,25-27H,16H2,(H,28,29)/b25-23+
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:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNN+NNOO-HHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-5.8547,7.1406,0;;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-4.9916,5.6406,0;-4.1241,7.1431,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;-4.121,5.138,0;-3.2535,6.6405,0;-4.9887,6.6406,0;0,2.0104,0;1.75,3.7604,0;-3.2476,5.6354,0;.866,7.2604,0;-.866,5.2604,0;0,6.7604,0;0,3.7604,0;-6.7207,7.6406,0;-.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;-5.4249,5.3912,0;-4.1248,7.6431,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-4.1225,4.638,0;-2.8213,6.8918,0;-.25,7.1934,0;.25,6.3274,0;-.5,3.7604,0;-1.7321,4.2604,0;.433,5.0104,0;-1.299,6.5104,0;
Duplicates	ChEBI385425_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000385250-0000385499/ChEBI385425_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000385250-0000385499/ChEBI385425_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000385250-0000385499/ChEBI385425_p7.sdf