CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192828 (2535272)

Formula C₁₇H₂₂N₂O₄

MW 318.37

InChIKey DHLNKMIIZIIUGI-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 3.0737

PSA 81.42

MR 89.5583

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.26035

PM7_Total_Energy_ev -3939.1515

PM7_Electronic_Energy_ev -28497.12706

PM7_Dipole_Debye 6.70085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 359.29

PM7_COSMO_Volue_cubic_ang 388.77

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -5.2575

PM7_Electronigativity_ev 5.2575

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 3.2808672106824925

OPENEYE_Name 1-heptyl-7-methoxy-4-oxo-1,6-naphthyridine-3-carboxylic acid

SMILES c1c2c(cnc1OC)c(=O)c(cn2CCCCCCC)C(=O)O

Canonical_SMILES CCCCCCCn1cc(C(=O)O)c(=O)c2c1cc(OC)nc2

InChI 1/C17H22N2O4/c1-3-4-5-6-7-8-19-11-13(17(21)22)16(20)12-10-18-15(23-2)9-14(12)19/h9-11H,3-8H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C17H22N2O4/c1-3-4-5-6-7-8-19-11-13(17(21)22)16(20)12-10-18-15(23-2)9-14(12)19/h9-11H,3-8H2,1-2H3,(H,21,22)

AuxInfo 1/1/N:10,11,12,13,14,15,16,17,1,2,6,3,8,4,5,7,9,18,19,20,21,22,23/E:(21,22)/F:10,11,12,13,14,15,16,17,1,2,6,3,8,4,5,7,9,18,19,20,22,21,23/rA:45nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s3;s1;;s3;d6s7;s8;;;s10;s12;s13;s14;s15;s16;s2d5;s4s6s17;d7;d9;s9;s5s11;s1;s2;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;/rC:-2.6098,1.5258,0;-2.6098,-.492,0;-1.7434,.0073,0;-1.7391,1.0162,0;-3.4805,1.0162,0;.0043,1.0087,0;-.8766,-.498,0;;.8632,-.5049,0;-.8476,8.5198,0;-5.2125,1.0111,0;-.8505,7.5198,0;-.8534,6.5198,0;-.8563,5.5198,0;-.8593,4.5198,0;-.8622,3.5198,0;-.8651,2.5198,0;-3.4805,.0073,0;-.868,1.5198,0;-.8822,-1.498,0;.8576,-1.5048,0;1.732,-.0097,0;-4.348,1.5136,0;-2.6098,2.0258,0;-2.6093,-.992,0;.4386,1.2564,0;-.3476,8.5183,0;-1.3476,8.5212,0;-.8461,9.0198,0;-4.9613,.5788,0;-5.4638,1.4433,0;-5.6448,.7598,0;-1.3505,7.5212,0;-.3505,7.5183,0;-1.3534,6.5212,0;-.3534,6.5183,0;-.3563,5.5183,0;-1.3563,5.5212,0;-.3593,4.5183,0;-1.3593,4.5212,0;-.3622,3.5183,0;-1.3622,3.5212,0;-.3651,2.5183,0;-1.3651,2.5213,0;2.1636,-.2621,0;

Duplicates CHEMBL5192828

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192828.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192828.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192828.sdf

Formula	C₁₇H₂₂N₂O₄
MW	318.37
InChIKey	DHLNKMIIZIIUGI-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	3.0737
PSA	81.42
MR	89.5583
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.26035
PM7_Total_Energy_ev	-3939.1515
PM7_Electronic_Energy_ev	-28497.12706
PM7_Dipole_Debye	6.70085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	359.29
PM7_COSMO_Volue_cubic_ang	388.77
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-5.2575
PM7_Electronigativity_ev	5.2575
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	3.2808672106824925
OPENEYE_Name	1-heptyl-7-methoxy-4-oxo-1,6-naphthyridine-3-carboxylic acid
SMILES	c1c2c(cnc1OC)c(=O)c(cn2CCCCCCC)C(=O)O
Canonical_SMILES	CCCCCCCn1cc(C(=O)O)c(=O)c2c1cc(OC)nc2
InChI	1/C17H22N2O4/c1-3-4-5-6-7-8-19-11-13(17(21)22)16(20)12-10-18-15(23-2)9-14(12)19/h9-11H,3-8H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C17H22N2O4/c1-3-4-5-6-7-8-19-11-13(17(21)22)16(20)12-10-18-15(23-2)9-14(12)19/h9-11H,3-8H2,1-2H3,(H,21,22)
AuxInfo	1/1/N:10,11,12,13,14,15,16,17,1,2,6,3,8,4,5,7,9,18,19,20,21,22,23/E:(21,22)/F:10,11,12,13,14,15,16,17,1,2,6,3,8,4,5,7,9,18,19,20,22,21,23/rA:45nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1s3;s1;;s3;d6s7;s8;;;s10;s12;s13;s14;s15;s16;s2d5;s4s6s17;d7;d9;s9;s5s11;s1;s2;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;/rC:-2.6098,1.5258,0;-2.6098,-.492,0;-1.7434,.0073,0;-1.7391,1.0162,0;-3.4805,1.0162,0;.0043,1.0087,0;-.8766,-.498,0;;.8632,-.5049,0;-.8476,8.5198,0;-5.2125,1.0111,0;-.8505,7.5198,0;-.8534,6.5198,0;-.8563,5.5198,0;-.8593,4.5198,0;-.8622,3.5198,0;-.8651,2.5198,0;-3.4805,.0073,0;-.868,1.5198,0;-.8822,-1.498,0;.8576,-1.5048,0;1.732,-.0097,0;-4.348,1.5136,0;-2.6098,2.0258,0;-2.6093,-.992,0;.4386,1.2564,0;-.3476,8.5183,0;-1.3476,8.5212,0;-.8461,9.0198,0;-4.9613,.5788,0;-5.4638,1.4433,0;-5.6448,.7598,0;-1.3505,7.5212,0;-.3505,7.5183,0;-1.3534,6.5212,0;-.3534,6.5183,0;-.3563,5.5183,0;-1.3563,5.5212,0;-.3593,4.5183,0;-1.3593,4.5212,0;-.3622,3.5183,0;-1.3622,3.5212,0;-.3651,2.5183,0;-1.3651,2.5213,0;2.1636,-.2621,0;
Duplicates	CHEMBL5192828
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192828.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192828.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192828.sdf