CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190205 (2532380)

Formula C₁₈H₂₄N₂O₄

MW 332.4

InChIKey ZBRRHCSBDWCNGY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 8

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 1.24

logP 3.4638

PSA 81.42

MR 94.3653

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.14565

PM7_Total_Energy_ev -4088.89768

PM7_Electronic_Energy_ev -31081.42774

PM7_Dipole_Debye 6.70455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.317

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 371.77

PM7_COSMO_Volue_cubic_ang 406.15

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 9.317

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -5.1025

PM7_Electronigativity_ev 5.1025

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 3.0888013109502905

OPENEYE_Name 5-methoxy-1-octyl-4-oxo-1,6-naphthyridine-3-carboxylic acid

SMILES c1cnc(c2c1n(cc(c2=O)C(=O)O)CCCCCCCC)OC

Canonical_SMILES CCCCCCCCn1cc(C(=O)O)c(=O)c2c1ccnc2OC

InChI 1/C18H24N2O4/c1-3-4-5-6-7-8-11-20-12-13(18(22)23)16(21)15-14(20)9-10-19-17(15)24-2/h9-10,12H,3-8,11H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C18H24N2O4/c1-3-4-5-6-7-8-11-20-12-13(18(22)23)16(21)15-14(20)9-10-19-17(15)24-2/h9-10,12H,3-8,11H2,1-2H3,(H,22,23)

AuxInfo 1/1/N:10,11,12,13,14,15,16,17,1,2,18,6,8,4,3,7,5,9,19,20,21,22,23,24/E:(22,23)/F:10,11,12,13,14,15,16,17,1,2,18,6,8,4,3,7,5,9,19,20,21,23,22,24/rA:48nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;;s3;d6s7;s8;;;s10;s12;s13;s14;s15;s16;s17;s2d5;s4s6s18;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;s18;s18;s23;/rC:-2.6098,1.5258,0;-3.4805,1.0162,0;-1.7434,.0073,0;-1.7391,1.0162,0;-2.6098,-.492,0;.0043,1.0087,0;-.8766,-.498,0;;.8632,-.5049,0;-.8447,9.5198,0;-3.4742,-1.9929,0;-.8476,8.5198,0;-.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;-2.6087,-1.492,0;-2.6098,2.0258,0;-3.9143,1.2649,0;.4386,1.2564,0;-.3447,9.5183,0;-1.3447,9.5212,0;-.8432,10.0198,0;-3.7247,-1.5602,0;-3.2238,-2.4257,0;-3.907,-2.2434,0;-1.3476,8.5212,0;-.3476,8.5183,0;-1.3505,7.5212,0;-.3505,7.5183,0;-.3534,6.5183,0;-1.3534,6.5212,0;-.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 CHEMBL5190205

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190205.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190205.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190205.sdf

Formula	C₁₈H₂₄N₂O₄
MW	332.4
InChIKey	ZBRRHCSBDWCNGY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	8
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	1.24
logP	3.4638
PSA	81.42
MR	94.3653
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.14565
PM7_Total_Energy_ev	-4088.89768
PM7_Electronic_Energy_ev	-31081.42774
PM7_Dipole_Debye	6.70455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.317
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	371.77
PM7_COSMO_Volue_cubic_ang	406.15
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	9.317
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-5.1025
PM7_Electronigativity_ev	5.1025
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	3.0888013109502905
OPENEYE_Name	5-methoxy-1-octyl-4-oxo-1,6-naphthyridine-3-carboxylic acid
SMILES	c1cnc(c2c1n(cc(c2=O)C(=O)O)CCCCCCCC)OC
Canonical_SMILES	CCCCCCCCn1cc(C(=O)O)c(=O)c2c1ccnc2OC
InChI	1/C18H24N2O4/c1-3-4-5-6-7-8-11-20-12-13(18(22)23)16(21)15-14(20)9-10-19-17(15)24-2/h9-10,12H,3-8,11H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H24N2O4/c1-3-4-5-6-7-8-11-20-12-13(18(22)23)16(21)15-14(20)9-10-19-17(15)24-2/h9-10,12H,3-8,11H2,1-2H3,(H,22,23)
AuxInfo	1/1/N:10,11,12,13,14,15,16,17,1,2,18,6,8,4,3,7,5,9,19,20,21,22,23,24/E:(22,23)/F:10,11,12,13,14,15,16,17,1,2,18,6,8,4,3,7,5,9,19,20,21,23,22,24/rA:48nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;;s3;d6s7;s8;;;s10;s12;s13;s14;s15;s16;s17;s2d5;s4s6s18;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;s18;s18;s23;/rC:-2.6098,1.5258,0;-3.4805,1.0162,0;-1.7434,.0073,0;-1.7391,1.0162,0;-2.6098,-.492,0;.0043,1.0087,0;-.8766,-.498,0;;.8632,-.5049,0;-.8447,9.5198,0;-3.4742,-1.9929,0;-.8476,8.5198,0;-.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;-2.6087,-1.492,0;-2.6098,2.0258,0;-3.9143,1.2649,0;.4386,1.2564,0;-.3447,9.5183,0;-1.3447,9.5212,0;-.8432,10.0198,0;-3.7247,-1.5602,0;-3.2238,-2.4257,0;-3.907,-2.2434,0;-1.3476,8.5212,0;-.3476,8.5183,0;-1.3505,7.5212,0;-.3505,7.5183,0;-.3534,6.5183,0;-1.3534,6.5212,0;-.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	CHEMBL5190205
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190205.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190205.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190205.sdf