CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15408 (12446)

Formula C₁₉H₁₂ClN₃O₂

MW 349.78

InChIKey MUOKSQABCJCOPU-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 4.9512

PSA 75.11

MR 98.557

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.57306

PM7_Total_Energy_ev -3910.93783

PM7_Electronic_Energy_ev -28329.27769

PM7_Dipole_Debye 4.31208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -1.795

PM7_COSMO_Area_square_ang 343.72

PM7_COSMO_Volue_cubic_ang 382.18

PM7_Electron_Affinity_ev 1.795

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 6.977

PM7_Global_Hardness_ev 3.4885

PM7_Global_Softness_ev 0.28665615594094884

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -0.872125

PM7_Electrophilicity_ev 4.001056650422818

OPENEYE_Name 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid

SMILES c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O

Canonical_SMILES Clc1cccc(c1)Nc1nc2cc(ccc2c2c1ccnc2)C(=O)O

InChI 1/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)

AuxInfo 1/1/N:1,5,4,3,2,6,9,7,8,10,14,17,16,11,12,13,15,18,19,25,20,22,21,23,24/E:(24,25)/F:1,5,4,3,2,6,9,7,8,10,14,17,16,11,12,13,15,18,19,25,20,22,21,24,23/rA:37nCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHH/rB:;d2;d1;s1;;;;d6;;s2;s6;s10d11s12;s3d7;s7s11;s4d8;d5s8;d12;s14;s9d10;d15s18;s16s18;d19;s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s24;/rC:2.0289,5.2005,0;3.5212,-.8973,0;4.5328,-.9029,0;1.5299,4.3339,0;3.0341,5.1988,0;.5098,.866,0;4.5383,.8534,0;3.0311,3.4638,0;;1.5058,-.8814,0;3.0202,-.024,0;1.5098,.8605,0;2.0078,-.0133,0;5.0414,-.0275,0;3.5288,.8513,0;2.0259,3.4655,0;3.5403,4.3304,0;2.0203,1.7335,0;6.0414,-.0312,0;.4981,-.8737,0;3.0288,1.7326,0;1.5231,2.6011,0;6.5382,-.8991,0;6.5446,.833,0;4.5403,4.3286,0;1.7791,5.6336,0;3.2694,-1.3293,0;4.781,-1.3369,0;1.0299,4.3348,0;3.2836,5.6321,0;.2628,1.3007,0;4.7889,1.2861,0;3.279,3.0296,0;-.5,.0035,0;1.754,-1.3155,0;1.0231,2.6027,0;7.0446,.8311,0;

Duplicates DB15408

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15408.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15408.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15408.sdf

Formula	C₁₉H₁₂ClN₃O₂
MW	349.78
InChIKey	MUOKSQABCJCOPU-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	4.9512
PSA	75.11
MR	98.557
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.57306
PM7_Total_Energy_ev	-3910.93783
PM7_Electronic_Energy_ev	-28329.27769
PM7_Dipole_Debye	4.31208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-1.795
PM7_COSMO_Area_square_ang	343.72
PM7_COSMO_Volue_cubic_ang	382.18
PM7_Electron_Affinity_ev	1.795
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	6.977
PM7_Global_Hardness_ev	3.4885
PM7_Global_Softness_ev	0.28665615594094884
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-0.872125
PM7_Electrophilicity_ev	4.001056650422818
OPENEYE_Name	5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILES	c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O
Canonical_SMILES	Clc1cccc(c1)Nc1nc2cc(ccc2c2c1ccnc2)C(=O)O
InChI	1/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
AuxInfo	1/1/N:1,5,4,3,2,6,9,7,8,10,14,17,16,11,12,13,15,18,19,25,20,22,21,23,24/E:(24,25)/F:1,5,4,3,2,6,9,7,8,10,14,17,16,11,12,13,15,18,19,25,20,22,21,24,23/rA:37nCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHH/rB:;d2;d1;s1;;;;d6;;s2;s6;s10d11s12;s3d7;s7s11;s4d8;d5s8;d12;s14;s9d10;d15s18;s16s18;d19;s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s24;/rC:2.0289,5.2005,0;3.5212,-.8973,0;4.5328,-.9029,0;1.5299,4.3339,0;3.0341,5.1988,0;.5098,.866,0;4.5383,.8534,0;3.0311,3.4638,0;;1.5058,-.8814,0;3.0202,-.024,0;1.5098,.8605,0;2.0078,-.0133,0;5.0414,-.0275,0;3.5288,.8513,0;2.0259,3.4655,0;3.5403,4.3304,0;2.0203,1.7335,0;6.0414,-.0312,0;.4981,-.8737,0;3.0288,1.7326,0;1.5231,2.6011,0;6.5382,-.8991,0;6.5446,.833,0;4.5403,4.3286,0;1.7791,5.6336,0;3.2694,-1.3293,0;4.781,-1.3369,0;1.0299,4.3348,0;3.2836,5.6321,0;.2628,1.3007,0;4.7889,1.2861,0;3.279,3.0296,0;-.5,.0035,0;1.754,-1.3155,0;1.0231,2.6027,0;7.0446,.8311,0;
Duplicates	DB15408
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15408.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15408.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15408.sdf