CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100204 (225)

Formula C₂₂H₁₅ClN₄O

MW 386.84

InChIKey WYMACETZNGXBKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

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 4.42

logP 4.4371

PSA 52.71

MR 111.39

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.40058

PM7_Total_Energy_ev -4210.10097

PM7_Electronic_Energy_ev -34123.47298

PM7_Dipole_Debye 3.96128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 372.77

PM7_COSMO_Volue_cubic_ang 430.14

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 7.971

PM7_Global_Hardness_ev 3.9855

PM7_Global_Softness_ev 0.25090954710826746

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -0.996375

PM7_Electrophilicity_ev 2.920060249654999

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

SMILES c1ccc(cc1)n2c3c(cccn3)c4c(c2=O)n(cn4)Cc5ccccc5Cl

Canonical_SMILES Clc1ccccc1Cn1cnc2c1c(=O)n(c1c2cccn1)c1ccccc1

InChI 1/C22H15ClN4O/c23-18-11-5-4-7-15(18)13-26-14-25-19-17-10-6-12-24-21(17)27(22(28)20(19)26)16-8-2-1-3-9-16/h1-12,14H,13H2

InChI_3D 1S/C22H15ClN4O/c23-18-11-5-4-7-15(18)13-26-14-25-19-17-10-6-12-24-21(17)27(22(28)20(19)26)16-8-2-1-3-9-16/h1-12,14H,13H2

AuxInfo 1/0/N:1,3,4,2,5,6,8,9,10,7,11,12,22,13,15,16,14,17,18,19,20,21,28,23,24,25,26,27/E:(2,3)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;d6;s2;s3;d4;s5;s6;;s7;d8;d9s10;d11s15;s14;d18;d14;s19;s15;d12s20;d13s18;s13s19s22;s16s20s21;d21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;/rC:2.6034,-3.5093,0;7.8293,1.7909,0;1.736,-3.0117,0;3.471,-3.0119,0;8.1407,.8406,0;0,1.0056,0;.8679,1.5134,0;6.8518,2.002,0;1.7361,-2.0065,0;3.4711,-2.0067,0;7.4678,.0938,0;;3.817,2.5999,0;1.7358,1.0056,0;6.1789,1.2552,0;2.6037,-1.4989,0;6.4835,.2973,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7371,0,0;3.4748,.0022,0;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;5.8141,-.4456,0;2.6034,-4.0093,0;8.164,2.1623,0;1.3033,-3.2623,0;3.9036,-3.2626,0;8.6299,.7371,0;-.4337,1.2543,0;.8679,2.0134,0;6.6981,2.4778,0;1.3024,-1.7577,0;3.9049,-1.758,0;7.6236,-.3813,0;-.4327,-.2506,0;4.0684,3.0321,0;5.0959,.9776,0;5.307,1.9551,0;

Duplicates CHEMBL100204

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100204.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100204.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100204.sdf

Formula	C₂₂H₁₅ClN₄O
MW	386.84
InChIKey	WYMACETZNGXBKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
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	4.42
logP	4.4371
PSA	52.71
MR	111.39
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.40058
PM7_Total_Energy_ev	-4210.10097
PM7_Electronic_Energy_ev	-34123.47298
PM7_Dipole_Debye	3.96128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	372.77
PM7_COSMO_Volue_cubic_ang	430.14
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	7.971
PM7_Global_Hardness_ev	3.9855
PM7_Global_Softness_ev	0.25090954710826746
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-0.996375
PM7_Electrophilicity_ev	2.920060249654999
OPENEYE_Name	3-[(2-chlorophenyl)methyl]-5-phenyl-imidazo[4,5-c][1,8]naphthyridin-4-one
SMILES	c1ccc(cc1)n2c3c(cccn3)c4c(c2=O)n(cn4)Cc5ccccc5Cl
Canonical_SMILES	Clc1ccccc1Cn1cnc2c1c(=O)n(c1c2cccn1)c1ccccc1
InChI	1/C22H15ClN4O/c23-18-11-5-4-7-15(18)13-26-14-25-19-17-10-6-12-24-21(17)27(22(28)20(19)26)16-8-2-1-3-9-16/h1-12,14H,13H2
InChI_3D	1S/C22H15ClN4O/c23-18-11-5-4-7-15(18)13-26-14-25-19-17-10-6-12-24-21(17)27(22(28)20(19)26)16-8-2-1-3-9-16/h1-12,14H,13H2
AuxInfo	1/0/N:1,3,4,2,5,6,8,9,10,7,11,12,22,13,15,16,14,17,18,19,20,21,28,23,24,25,26,27/E:(2,3)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;d6;s2;s3;d4;s5;s6;;s7;d8;d9s10;d11s15;s14;d18;d14;s19;s15;d12s20;d13s18;s13s19s22;s16s20s21;d21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;/rC:2.6034,-3.5093,0;7.8293,1.7909,0;1.736,-3.0117,0;3.471,-3.0119,0;8.1407,.8406,0;0,1.0056,0;.8679,1.5134,0;6.8518,2.002,0;1.7361,-2.0065,0;3.4711,-2.0067,0;7.4678,.0938,0;;3.817,2.5999,0;1.7358,1.0056,0;6.1789,1.2552,0;2.6037,-1.4989,0;6.4835,.2973,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7371,0,0;3.4748,.0022,0;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;5.8141,-.4456,0;2.6034,-4.0093,0;8.164,2.1623,0;1.3033,-3.2623,0;3.9036,-3.2626,0;8.6299,.7371,0;-.4337,1.2543,0;.8679,2.0134,0;6.6981,2.4778,0;1.3024,-1.7577,0;3.9049,-1.758,0;7.6236,-.3813,0;-.4327,-.2506,0;4.0684,3.0321,0;5.0959,.9776,0;5.307,1.9551,0;
Duplicates	CHEMBL100204
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100204.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100204.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100204.sdf