CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188176_t1 (102532)

Formula C₁₆H₁₃N₂O₇

MW 345.29

InChIKey ARDQNVJJIRIJPD-GURPNQOWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.49

logP 2.4655

PSA 142.54

MR 87.8276

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.92135

PM7_Total_Energy_ev -4579.18595

PM7_Electronic_Energy_ev -34383.13297

PM7_Dipole_Debye 13.81987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.808

PM7_LUMO_Energy_ev 1.646

PM7_COSMO_Area_square_ang 311.53

PM7_COSMO_Volue_cubic_ang 378.72

PM7_Electron_Affinity_ev -1.646

PM7_Ionization_Energy_ev 5.808

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -2.081

PM7_Electronigativity_ev 2.081

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 0.5809714247383955

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

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(c1c1ccccc1N(=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)/p-1/fC16H13N2O7/q-1

InChI_3D 1S/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)

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:m/E:m/CRV:18.5/rA:38nCCCCCCCCCCCCCCCCNNOOOOO-OOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;s6;d4s5;s7;d8;s8;s7;s10;;s11;d10s11;s9;d18;d12;d13;d18;s12;s16;s13s15;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;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;2.604,2.9976,0;

Duplicates ChEBI188176_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188176_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188176_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188176_t1.sdf

Formula	C₁₆H₁₃N₂O₇
MW	345.29
InChIKey	ARDQNVJJIRIJPD-GURPNQOWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.49
logP	2.4655
PSA	142.54
MR	87.8276
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.92135
PM7_Total_Energy_ev	-4579.18595
PM7_Electronic_Energy_ev	-34383.13297
PM7_Dipole_Debye	13.81987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.808
PM7_LUMO_Energy_ev	1.646
PM7_COSMO_Area_square_ang	311.53
PM7_COSMO_Volue_cubic_ang	378.72
PM7_Electron_Affinity_ev	-1.646
PM7_Ionization_Energy_ev	5.808
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-2.081
PM7_Electronigativity_ev	2.081
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	0.5809714247383955
OPENEYE_Name	2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4-(2-nitrophenyl)pyridine-3-carboxylate
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(c1c1ccccc1N(=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)/p-1/fC16H13N2O7/q-1
InChI_3D	1S/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)
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:m/E:m/CRV:18.5/rA:38nCCCCCCCCCCCCCCCCNNOOOOO-OOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;s6;d4s5;s7;d8;s8;s7;s10;;s11;d10s11;s9;d18;d12;d13;d18;s12;s16;s13s15;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;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;2.604,2.9976,0;
Duplicates	ChEBI188176_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188176_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188176_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188176_t1.sdf