CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188176_t0 (102531)

Formula C₁₆H₁₄N₂O₇

MW 346.3

InChIKey ARDQNVJJIRIJPD-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.47

logP 2.3569

PSA 146.38

MR 86.2471

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.61958

PM7_Total_Energy_ev -4590.44118

PM7_Electronic_Energy_ev -34748.80126

PM7_Dipole_Debye 5.71194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.406

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 317.78

PM7_COSMO_Volue_cubic_ang 383.21

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 10.406

PM7_Energy_Gap_ev 9.165

PM7_Global_Hardness_ev 4.5825

PM7_Global_Softness_ev 0.2182214948172395

PM7_Chemical_Potential_ev -5.8235

PM7_Electronigativity_ev 5.8235

PM7_Back_Donation_Energy_ev -1.145625

PM7_Electrophilicity_ev 3.7002893889798143

OPENEYE_Name 2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4-(2-nitrophenyl)pyridine-3-carboxylic acid

SMILES c1ccc(c(c1)c2c(c(nc(c2C(=O)O)CO)C)C(=O)OC)[N+](=O)[O-]

Canonical_SMILES COC(=O)c1c(C)nc(c(c1c1ccccc1[N](=O)O)C(=O)O)CO

InChI 1/C16H14N2O7/c1-8-12(16(22)25-2)13(14(15(20)21)10(7-19)17-8)9-5-3-4-6-11(9)18(23)24/h3-6,19H,7H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H15N2O7/c1-8-12(16(22)25-2)13(14(15(20)21)10(7-19)17-8)9-5-3-4-6-11(9)18(23)24/h3-6,19H,7H2,1-2H3,(H,20,21)(H,23,24)

AuxInfo 1/1/N:14,15,1,2,3,4,16,10,5,11,9,7,6,8,12,13,17,18,24,20,23,21,19,22,25/E:(20,21)(23,24)/F:14,15,1,2,3,4,16,10,5,11,9,7,6,8,12,13,17,18,24,23,20,21,19,22,25/E:(23,24)/CRV:18.5/rA:39nCCCCCCCCCCCCCCCCNN+O-OOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;s6;d4s5;s7;d8;s8;s7;s10;;s11;d10s11;s9;s18;d12;d13;d18;s12;s16;s13s15;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s23;s24;/rC:-.8721,-3.2501,0;-.0089,-3.7551,0;-.872,-2.25,0;.8631,-3.2551,0;0,-1.75,0;;-.8675,.4975,0;.8675,.4975,0;.872,-2.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.3818,-.3797,0;-1.7328,-.0038,0;-1.735,2.0001,0;-3.4648,-.0063,0;1.735,2.0001,0;0,2.0104,0;1.7395,-1.7526,0;2.604,-2.2551,0;2.3803,-1.3797,0;-1.7313,-1.0038,0;1.7424,-.7526,0;3.2485,.119,0;2.6025,2.4976,0;-2.5995,.495,0;-1.3058,-3.4988,0;-.0111,-4.2551,0;-1.3046,-1.9994,0;1.2946,-3.5077,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-3.7155,.4264,0;-3.2142,-.4389,0;-3.8975,-.2569,0;1.4863,2.4339,0;1.9837,1.5664,0;3.6812,-.1316,0;2.604,2.9976,0;

Duplicates ChEBI188176_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188176_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188176_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188176_t0.sdf

Formula	C₁₆H₁₄N₂O₇
MW	346.3
InChIKey	ARDQNVJJIRIJPD-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.47
logP	2.3569
PSA	146.38
MR	86.2471
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.61958
PM7_Total_Energy_ev	-4590.44118
PM7_Electronic_Energy_ev	-34748.80126
PM7_Dipole_Debye	5.71194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.406
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	317.78
PM7_COSMO_Volue_cubic_ang	383.21
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	10.406
PM7_Energy_Gap_ev	9.165
PM7_Global_Hardness_ev	4.5825
PM7_Global_Softness_ev	0.2182214948172395
PM7_Chemical_Potential_ev	-5.8235
PM7_Electronigativity_ev	5.8235
PM7_Back_Donation_Energy_ev	-1.145625
PM7_Electrophilicity_ev	3.7002893889798143
OPENEYE_Name	2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4-(2-nitrophenyl)pyridine-3-carboxylic acid
SMILES	c1ccc(c(c1)c2c(c(nc(c2C(=O)O)CO)C)C(=O)OC)[N+](=O)[O-]
Canonical_SMILES	COC(=O)c1c(C)nc(c(c1c1ccccc1[N](=O)O)C(=O)O)CO
InChI	1/C16H14N2O7/c1-8-12(16(22)25-2)13(14(15(20)21)10(7-19)17-8)9-5-3-4-6-11(9)18(23)24/h3-6,19H,7H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H15N2O7/c1-8-12(16(22)25-2)13(14(15(20)21)10(7-19)17-8)9-5-3-4-6-11(9)18(23)24/h3-6,19H,7H2,1-2H3,(H,20,21)(H,23,24)
AuxInfo	1/1/N:14,15,1,2,3,4,16,10,5,11,9,7,6,8,12,13,17,18,24,20,23,21,19,22,25/E:(20,21)(23,24)/F:14,15,1,2,3,4,16,10,5,11,9,7,6,8,12,13,17,18,24,23,20,21,19,22,25/E:(23,24)/CRV:18.5/rA:39nCCCCCCCCCCCCCCCCNN+O-OOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;s6;d4s5;s7;d8;s8;s7;s10;;s11;d10s11;s9;s18;d12;d13;d18;s12;s16;s13s15;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s23;s24;/rC:-.8721,-3.2501,0;-.0089,-3.7551,0;-.872,-2.25,0;.8631,-3.2551,0;0,-1.75,0;;-.8675,.4975,0;.8675,.4975,0;.872,-2.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.3818,-.3797,0;-1.7328,-.0038,0;-1.735,2.0001,0;-3.4648,-.0063,0;1.735,2.0001,0;0,2.0104,0;1.7395,-1.7526,0;2.604,-2.2551,0;2.3803,-1.3797,0;-1.7313,-1.0038,0;1.7424,-.7526,0;3.2485,.119,0;2.6025,2.4976,0;-2.5995,.495,0;-1.3058,-3.4988,0;-.0111,-4.2551,0;-1.3046,-1.9994,0;1.2946,-3.5077,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-3.7155,.4264,0;-3.2142,-.4389,0;-3.8975,-.2569,0;1.4863,2.4339,0;1.9837,1.5664,0;3.6812,-.1316,0;2.604,2.9976,0;
Duplicates	ChEBI188176_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188176_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188176_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188176_t0.sdf