CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100032 (35)

Formula C₂₃H₁₈N₄O

MW 366.42

InChIKey IXLSNKLSZXXUQX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 3.9781

PSA 52.71

MR 111.187

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.02118

PM7_Total_Energy_ev -4106.59973

PM7_Electronic_Energy_ev -34416.94969

PM7_Dipole_Debye 2.20418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 369.26

PM7_COSMO_Volue_cubic_ang 433.78

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 2.9357775028191955

OPENEYE_Name 5-phenyl-3-(2-phenylethyl)imidazo[4,5-c][1,8]naphthyridin-4-one

SMILES c1ccc(cc1)CCn2cnc3c2c(=O)n(c4c3cccn4)c5ccccc5

Canonical_SMILES O=c1n(c2ccccc2)c2ncccc2c2c1n(CCc1ccccc1)cn2

InChI 1/C23H18N4O/c28-23-21-20(25-16-26(21)15-13-17-8-3-1-4-9-17)19-12-7-14-24-22(19)27(23)18-10-5-2-6-11-18/h1-12,14,16H,13,15H2

InChI_3D 1S/C23H18N4O/c28-23-21-20(25-16-26(21)15-13-17-8-3-1-4-9-17)19-12-7-14-24-22(19)27(23)18-10-5-2-6-11-18/h1-12,14,16H,13,15H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,10,11,12,8,22,13,23,14,16,17,15,18,19,20,21,24,25,26,27,28/E:(3,4)(5,6)(8,9)(10,11)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8;d9s10;d11s12;s15;d18;d15;s19;s16;s22;d13s20;d14s18;s14s19s23;s17s20s21;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;/rC:9.1214,.6196,0;2.6034,-3.5093,0;8.452,-.1233,0;8.8183,1.5725,0;1.736,-3.0117,0;3.471,-3.0119,0;0,1.0056,0;.8679,1.5134,0;7.4694,.0889,0;7.8358,1.7848,0;1.7361,-2.0065,0;3.4711,-2.0067,0;;3.817,2.5999,0;1.7358,1.0056,0;7.1564,1.044,0;2.6037,-1.4989,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7371,0,0;3.4748,.0022,0;6.1789,1.2552,0;5.2015,1.4663,0;.8679,-.4978,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;4.341,-.4975,0;9.6102,.514,0;2.6034,-4.0093,0;8.6056,-.5992,0;9.1547,1.9425,0;1.3033,-3.2623,0;3.9036,-3.2626,0;-.4337,1.2543,0;.8679,2.0134,0;7.1347,-.2825,0;7.6843,2.2613,0;1.3024,-1.7577,0;3.9049,-1.758,0;-.4327,-.2506,0;4.0684,3.0321,0;6.0733,.7665,0;6.2845,1.7439,0;5.0959,.9776,0;5.307,1.9551,0;

Duplicates CHEMBL100032

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100032.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100032.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100032.sdf

Formula	C₂₃H₁₈N₄O
MW	366.42
InChIKey	IXLSNKLSZXXUQX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	3.9781
PSA	52.71
MR	111.187
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.02118
PM7_Total_Energy_ev	-4106.59973
PM7_Electronic_Energy_ev	-34416.94969
PM7_Dipole_Debye	2.20418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	369.26
PM7_COSMO_Volue_cubic_ang	433.78
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	2.9357775028191955
OPENEYE_Name	5-phenyl-3-(2-phenylethyl)imidazo[4,5-c][1,8]naphthyridin-4-one
SMILES	c1ccc(cc1)CCn2cnc3c2c(=O)n(c4c3cccn4)c5ccccc5
Canonical_SMILES	O=c1n(c2ccccc2)c2ncccc2c2c1n(CCc1ccccc1)cn2
InChI	1/C23H18N4O/c28-23-21-20(25-16-26(21)15-13-17-8-3-1-4-9-17)19-12-7-14-24-22(19)27(23)18-10-5-2-6-11-18/h1-12,14,16H,13,15H2
InChI_3D	1S/C23H18N4O/c28-23-21-20(25-16-26(21)15-13-17-8-3-1-4-9-17)19-12-7-14-24-22(19)27(23)18-10-5-2-6-11-18/h1-12,14,16H,13,15H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,10,11,12,8,22,13,23,14,16,17,15,18,19,20,21,24,25,26,27,28/E:(3,4)(5,6)(8,9)(10,11)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8;d9s10;d11s12;s15;d18;d15;s19;s16;s22;d13s20;d14s18;s14s19s23;s17s20s21;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;/rC:9.1214,.6196,0;2.6034,-3.5093,0;8.452,-.1233,0;8.8183,1.5725,0;1.736,-3.0117,0;3.471,-3.0119,0;0,1.0056,0;.8679,1.5134,0;7.4694,.0889,0;7.8358,1.7848,0;1.7361,-2.0065,0;3.4711,-2.0067,0;;3.817,2.5999,0;1.7358,1.0056,0;7.1564,1.044,0;2.6037,-1.4989,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7371,0,0;3.4748,.0022,0;6.1789,1.2552,0;5.2015,1.4663,0;.8679,-.4978,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;4.341,-.4975,0;9.6102,.514,0;2.6034,-4.0093,0;8.6056,-.5992,0;9.1547,1.9425,0;1.3033,-3.2623,0;3.9036,-3.2626,0;-.4337,1.2543,0;.8679,2.0134,0;7.1347,-.2825,0;7.6843,2.2613,0;1.3024,-1.7577,0;3.9049,-1.758,0;-.4327,-.2506,0;4.0684,3.0321,0;6.0733,.7665,0;6.2845,1.7439,0;5.0959,.9776,0;5.307,1.9551,0;
Duplicates	CHEMBL100032
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100032.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100032.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100032.sdf