CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13118 (10884)

Formula C₂₁H₂₂N₂O₃

MW 350.42

InChIKey DIKSYHCCYVYKRO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

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 3.35

logP 3.4732

PSA 62.54

MR 105.189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.3388

PM7_Total_Energy_ev -4134.74494

PM7_Electronic_Energy_ev -34324.36385

PM7_Dipole_Debye 5.93349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 356.29

PM7_COSMO_Volue_cubic_ang 419.9

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 7.615

PM7_Global_Hardness_ev 3.8075

PM7_Global_Softness_ev 0.262639527248851

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -0.951875

PM7_Electrophilicity_ev 3.008612245567958

OPENEYE_Name ~{N},5-diethyl-4-hydroxy-1-methyl-2-oxo-~{N}-phenyl-quinoline-3-carboxamide

SMILES c1ccc(cc1)N(C(=O)c2c(c3c(cccc3n(c2=O)C)CC)O)CC

Canonical_SMILES CCN(C(=O)c1c(O)c2c(CC)cccc2n(c1=O)C)c1ccccc1

InChI 1/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3

InChI_3D 1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3

AuxInfo 1/0/N:17,18,19,20,21,1,2,3,4,5,7,8,6,10,12,11,9,14,13,15,16,22,23,26,24,25/E:(7,8)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;s9;d13;s14;s14;;;;s10s17;s18;s11s15s19;s12s16s21;d15;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;/rC:8.4585,-1.9155,0;8.467,-.9155,0;7.5911,-2.4131,0;0,1.0089,0;;.8707,1.5185,0;7.5993,-.408,0;6.7234,-1.9057,0;1.7371,0,0;.8707,-.4993,0;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;.8728,-2.4993,0;5.8712,1.6043,0;2.6154,2.5125,0;.8718,-1.4993,0;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;8.9018,-.6685,0;7.589,-2.9131,0;-.4338,1.2576,0;-.4326,-.2506,0;.8707,2.0185,0;7.6036,.092,0;6.2897,-2.1545,0;.3728,-2.4998,0;1.3728,-2.4988,0;.8734,-2.9993,0;6.3711,1.6015,0;5.3712,1.6071,0;5.874,2.1043,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;.3718,-1.4998,0;1.3718,-1.4988,0;5.3655,.6071,0;6.3655,.6015,0;3.0299,-1.7577,0;

Duplicates DB13118

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13118.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13118.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13118.sdf

Formula	C₂₁H₂₂N₂O₃
MW	350.42
InChIKey	DIKSYHCCYVYKRO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
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	3.35
logP	3.4732
PSA	62.54
MR	105.189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.3388
PM7_Total_Energy_ev	-4134.74494
PM7_Electronic_Energy_ev	-34324.36385
PM7_Dipole_Debye	5.93349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	356.29
PM7_COSMO_Volue_cubic_ang	419.9
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	7.615
PM7_Global_Hardness_ev	3.8075
PM7_Global_Softness_ev	0.262639527248851
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-0.951875
PM7_Electrophilicity_ev	3.008612245567958
OPENEYE_Name	~{N},5-diethyl-4-hydroxy-1-methyl-2-oxo-~{N}-phenyl-quinoline-3-carboxamide
SMILES	c1ccc(cc1)N(C(=O)c2c(c3c(cccc3n(c2=O)C)CC)O)CC
Canonical_SMILES	CCN(C(=O)c1c(O)c2c(CC)cccc2n(c1=O)C)c1ccccc1
InChI	1/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3
InChI_3D	1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3
AuxInfo	1/0/N:17,18,19,20,21,1,2,3,4,5,7,8,6,10,12,11,9,14,13,15,16,22,23,26,24,25/E:(7,8)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;s9;d13;s14;s14;;;;s10s17;s18;s11s15s19;s12s16s21;d15;d16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;/rC:8.4585,-1.9155,0;8.467,-.9155,0;7.5911,-2.4131,0;0,1.0089,0;;.8707,1.5185,0;7.5993,-.408,0;6.7234,-1.9057,0;1.7371,0,0;.8707,-.4993,0;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;.8728,-2.4993,0;5.8712,1.6043,0;2.6154,2.5125,0;.8718,-1.4993,0;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;8.9018,-.6685,0;7.589,-2.9131,0;-.4338,1.2576,0;-.4326,-.2506,0;.8707,2.0185,0;7.6036,.092,0;6.2897,-2.1545,0;.3728,-2.4998,0;1.3728,-2.4988,0;.8734,-2.9993,0;6.3711,1.6015,0;5.3712,1.6071,0;5.874,2.1043,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;.3718,-1.4998,0;1.3718,-1.4988,0;5.3655,.6071,0;6.3655,.6015,0;3.0299,-1.7577,0;
Duplicates	DB13118
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13118.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13118.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13118.sdf