CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03982 (4274)

Formula C₁₉H₁₃NO₅

MW 335.32

InChIKey WQWCUHJIERBOSM-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 3.2873

PSA 94.91

MR 92.1311

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.88178

PM7_Total_Energy_ev -4170.96694

PM7_Electronic_Energy_ev -31632.05082

PM7_Dipole_Debye 5.11369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 313.59

PM7_COSMO_Volue_cubic_ang 375.63

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -4.99

PM7_Electronigativity_ev 4.99

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 3.2557662133891214

OPENEYE_Name 2-[1-naphthyl(oxalo)amino]benzoic acid

SMILES c1ccc2c(c1)cccc2N(c3ccccc3C(=O)O)C(=O)C(=O)O

Canonical_SMILES OC(=O)C(=O)N(c1cccc2c1cccc2)c1ccccc1C(=O)O

InChI 1/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10,11,12,13,14,15,16,18,17,19,20,22,21,24,23,25/E:(22,23)(24,25)/F:1,2,3,4,5,6,8,7,9,10,11,12,13,14,15,16,18,17,19,20,22,24,21,25,23/rA:38nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;d6s8;d7s12;d9;d11s13;d10s14;s14;;s18;s15s16s18;d17;d18;d19;s17;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;/rC:;0,1.0057,0;5.8481,5.1513,0;5.8537,4.1513,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;4.9822,5.6515,0;4.9845,3.6463,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;4.113,5.1466,0;2.6012,1.5124,0;4.1097,4.1414,0;2.5977,6.022,0;1.7292,3.7601,0;1.7265,4.7601,0;2.5965,3.2624,0;1.7315,5.5222,0;.8645,3.2578,0;2.5912,5.2624,0;2.598,7.022,0;.8591,5.2578,0;-.4327,-.2506,0;-.4337,1.2544,0;6.2804,5.4024,0;6.2877,3.9031,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;4.9815,6.1515,0;4.9873,3.1464,0;3.9064,1.258,0;2.165,7.2721,0;.8578,5.7578,0;

Duplicates DB03982

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03982.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03982.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03982.sdf

Formula	C₁₉H₁₃NO₅
MW	335.32
InChIKey	WQWCUHJIERBOSM-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	3.2873
PSA	94.91
MR	92.1311
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.88178
PM7_Total_Energy_ev	-4170.96694
PM7_Electronic_Energy_ev	-31632.05082
PM7_Dipole_Debye	5.11369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	313.59
PM7_COSMO_Volue_cubic_ang	375.63
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-4.99
PM7_Electronigativity_ev	4.99
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	3.2557662133891214
OPENEYE_Name	2-[1-naphthyl(oxalo)amino]benzoic acid
SMILES	c1ccc2c(c1)cccc2N(c3ccccc3C(=O)O)C(=O)C(=O)O
Canonical_SMILES	OC(=O)C(=O)N(c1cccc2c1cccc2)c1ccccc1C(=O)O
InChI	1/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10,11,12,13,14,15,16,18,17,19,20,22,21,24,23,25/E:(22,23)(24,25)/F:1,2,3,4,5,6,8,7,9,10,11,12,13,14,15,16,18,17,19,20,22,24,21,25,23/rA:38nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4;s5;d6s8;d7s12;d9;d11s13;d10s14;s14;;s18;s15s16s18;d17;d18;d19;s17;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;/rC:;0,1.0057,0;5.8481,5.1513,0;5.8537,4.1513,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;4.9822,5.6515,0;4.9845,3.6463,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;4.113,5.1466,0;2.6012,1.5124,0;4.1097,4.1414,0;2.5977,6.022,0;1.7292,3.7601,0;1.7265,4.7601,0;2.5965,3.2624,0;1.7315,5.5222,0;.8645,3.2578,0;2.5912,5.2624,0;2.598,7.022,0;.8591,5.2578,0;-.4327,-.2506,0;-.4337,1.2544,0;6.2804,5.4024,0;6.2877,3.9031,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;4.9815,6.1515,0;4.9873,3.1464,0;3.9064,1.258,0;2.165,7.2721,0;.8578,5.7578,0;
Duplicates	DB03982
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03982.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03982.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03982.sdf