CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11366 (9131)

Formula C₁₈H₁₆N₂O₃

MW 308.34

InChIKey SGOOQMRIPALTEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 2.5207

PSA 62.54

MR 90.6085

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.1637

PM7_Total_Energy_ev -3684.84661

PM7_Electronic_Energy_ev -27264.03267

PM7_Dipole_Debye 5.63636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 315.42

PM7_COSMO_Volue_cubic_ang 355.87

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 7.446

PM7_Global_Hardness_ev 3.723

PM7_Global_Softness_ev 0.2686005909213

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -0.93075

PM7_Electrophilicity_ev 3.1525684931506848

OPENEYE_Name 4-hydroxy-~{N},1-dimethyl-2-oxo-~{N}-phenyl-quinoline-3-carboxamide

SMILES c1ccc(cc1)N(C(=O)c2c(c3ccccc3n(c2=O)C)O)C

Canonical_SMILES CN(C(=O)c1c(O)c2ccccc2n(c1=O)C)c1ccccc1

InChI 1/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3

InChI_3D 1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3

AuxInfo 1/0/N:18,17,1,4,5,2,3,8,9,6,7,12,10,11,14,13,16,15,20,19,23,22,21/E:(4,5)(8,9)/rA:39nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;d13;s14;s14;;;s11s15s17;s12s16s18;d15;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s23;/rC:8.4585,-1.9155,0;;0,1.0089,0;8.467,-.9155,0;7.5911,-2.4131,0;.8707,-.4993,0;.8707,1.5185,0;7.5993,-.408,0;6.7234,-1.9057,0;1.7371,0,0;1.7414,1.0089,0;6.7231,-.9005,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.9911,-.8908,0;2.6154,2.5125,0;5.8655,.6043,0;2.6125,1.5125,0;5.8599,-.3957,0;4.3535,1.4968,0;4.9855,-1.8908,0;2.5983,-1.5053,0;8.8901,-2.1679,0;-.4326,-.2506,0;-.4338,1.2576,0;8.9018,-.6685,0;7.589,-2.9131,0;.8712,-.9993,0;.8707,2.0185,0;7.6036,.092,0;6.2897,-2.1545,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;6.3655,.6015,0;5.3655,.6071,0;5.8683,1.1043,0;3.0299,-1.7577,0;

Duplicates DB11366

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11366.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11366.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11366.sdf

Formula	C₁₈H₁₆N₂O₃
MW	308.34
InChIKey	SGOOQMRIPALTEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	2.5207
PSA	62.54
MR	90.6085
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.1637
PM7_Total_Energy_ev	-3684.84661
PM7_Electronic_Energy_ev	-27264.03267
PM7_Dipole_Debye	5.63636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	315.42
PM7_COSMO_Volue_cubic_ang	355.87
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	7.446
PM7_Global_Hardness_ev	3.723
PM7_Global_Softness_ev	0.2686005909213
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-0.93075
PM7_Electrophilicity_ev	3.1525684931506848
OPENEYE_Name	4-hydroxy-~{N},1-dimethyl-2-oxo-~{N}-phenyl-quinoline-3-carboxamide
SMILES	c1ccc(cc1)N(C(=O)c2c(c3ccccc3n(c2=O)C)O)C
Canonical_SMILES	CN(C(=O)c1c(O)c2ccccc2n(c1=O)C)c1ccccc1
InChI	1/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3
InChI_3D	1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3
AuxInfo	1/0/N:18,17,1,4,5,2,3,8,9,6,7,12,10,11,14,13,16,15,20,19,23,22,21/E:(4,5)(8,9)/rA:39nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;d13;s14;s14;;;s11s15s17;s12s16s18;d15;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s23;/rC:8.4585,-1.9155,0;;0,1.0089,0;8.467,-.9155,0;7.5911,-2.4131,0;.8707,-.4993,0;.8707,1.5185,0;7.5993,-.408,0;6.7234,-1.9057,0;1.7371,0,0;1.7414,1.0089,0;6.7231,-.9005,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.9911,-.8908,0;2.6154,2.5125,0;5.8655,.6043,0;2.6125,1.5125,0;5.8599,-.3957,0;4.3535,1.4968,0;4.9855,-1.8908,0;2.5983,-1.5053,0;8.8901,-2.1679,0;-.4326,-.2506,0;-.4338,1.2576,0;8.9018,-.6685,0;7.589,-2.9131,0;.8712,-.9993,0;.8707,2.0185,0;7.6036,.092,0;6.2897,-2.1545,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;6.3655,.6015,0;5.3655,.6071,0;5.8683,1.1043,0;3.0299,-1.7577,0;
Duplicates	DB11366
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11366.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11366.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11366.sdf