CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182564 (97619)

Formula C₁₄H₁₃N₃O₅

MW 303.27

InChIKey DFJUHFNLKWOTIZ-PXPUHDKANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 0.965

PSA 112.73

MR 75.9211

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.33871

PM7_Total_Energy_ev -3928.93054

PM7_Electronic_Energy_ev -28431.54513

PM7_Dipole_Debye 4.09544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.868

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 279.15

PM7_COSMO_Volue_cubic_ang 347.51

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 9.868

PM7_Energy_Gap_ev 8.856

PM7_Global_Hardness_ev 4.428

PM7_Global_Softness_ev 0.22583559168925021

PM7_Chemical_Potential_ev -5.44

PM7_Electronigativity_ev 5.44

PM7_Back_Donation_Energy_ev -1.107

PM7_Electrophilicity_ev 3.341644083107498

OPENEYE_Name 3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid

SMILES c1cc(c(c(c1)C)N(C(=O)C(=O)O)Cn2cccn2)C(=O)O

Canonical_SMILES OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1

InChI 1/C14H13N3O5/c1-9-4-2-5-10(13(19)20)11(9)17(12(18)14(21)22)8-16-7-3-6-15-16/h2-7H,8H2,1H3,(H,19,20)(H,21,22)/f/h19,21H

InChI_3D 1S/C14H13N3O5/c1-9-4-2-5-10(13(19)20)11(9)17(12(18)14(21)22)8-16-7-3-6-15-16/h2-7H,8H2,1H3,(H,19,20)(H,21,22)

AuxInfo 1/1/N:13,1,4,3,2,5,6,14,8,7,9,11,10,12,15,16,17,19,18,21,20,22/E:(19,20)(21,22)/F:13,1,4,3,2,5,6,14,8,7,9,11,10,12,15,16,17,19,21,18,22,20/rA:35nCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHH/rB:d1;s1;;s4;d4;s2;d3;d7s8;s7;;s11;s8;;d5;s6s14s15;s9s11s14;d10;d11;d12;s10;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s21;s22;/rC:6.0073,-.9529,0;6.2194,.0243,0;5.0566,-1.2634,0;;-.3065,.9518,0;1.0015,0,0;5.4733,.698,0;4.3106,-.5897,0;4.5151,.3944,0;5.6855,1.6752,0;3.4256,2.545,0;2.6834,3.2152,0;3.36,-.9002,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;3.2163,1.5672,0;4.9453,2.3476,0;4.377,2.8527,0;1.7319,2.9075,0;6.6379,1.9801,0;2.8926,4.193,0;6.3784,-1.288,0;6.6954,.1775,0;4.9527,-1.7525,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;3.2048,-.4249,0;3.5153,-1.3755,0;2.8847,-1.0555,0;2.1109,1.7352,0;2.4186,.7837,0;6.744,2.4687,0;2.5215,4.5281,0;

Duplicates ChEBI182564

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182564.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182564.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182564.sdf

Formula	C₁₄H₁₃N₃O₅
MW	303.27
InChIKey	DFJUHFNLKWOTIZ-PXPUHDKANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	0.965
PSA	112.73
MR	75.9211
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.33871
PM7_Total_Energy_ev	-3928.93054
PM7_Electronic_Energy_ev	-28431.54513
PM7_Dipole_Debye	4.09544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.868
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	279.15
PM7_COSMO_Volue_cubic_ang	347.51
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	9.868
PM7_Energy_Gap_ev	8.856
PM7_Global_Hardness_ev	4.428
PM7_Global_Softness_ev	0.22583559168925021
PM7_Chemical_Potential_ev	-5.44
PM7_Electronigativity_ev	5.44
PM7_Back_Donation_Energy_ev	-1.107
PM7_Electrophilicity_ev	3.341644083107498
OPENEYE_Name	3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid
SMILES	c1cc(c(c(c1)C)N(C(=O)C(=O)O)Cn2cccn2)C(=O)O
Canonical_SMILES	OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1
InChI	1/C14H13N3O5/c1-9-4-2-5-10(13(19)20)11(9)17(12(18)14(21)22)8-16-7-3-6-15-16/h2-7H,8H2,1H3,(H,19,20)(H,21,22)/f/h19,21H
InChI_3D	1S/C14H13N3O5/c1-9-4-2-5-10(13(19)20)11(9)17(12(18)14(21)22)8-16-7-3-6-15-16/h2-7H,8H2,1H3,(H,19,20)(H,21,22)
AuxInfo	1/1/N:13,1,4,3,2,5,6,14,8,7,9,11,10,12,15,16,17,19,18,21,20,22/E:(19,20)(21,22)/F:13,1,4,3,2,5,6,14,8,7,9,11,10,12,15,16,17,19,21,18,22,20/rA:35nCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHH/rB:d1;s1;;s4;d4;s2;d3;d7s8;s7;;s11;s8;;d5;s6s14s15;s9s11s14;d10;d11;d12;s10;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s21;s22;/rC:6.0073,-.9529,0;6.2194,.0243,0;5.0566,-1.2634,0;;-.3065,.9518,0;1.0015,0,0;5.4733,.698,0;4.3106,-.5897,0;4.5151,.3944,0;5.6855,1.6752,0;3.4256,2.545,0;2.6834,3.2152,0;3.36,-.9002,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;3.2163,1.5672,0;4.9453,2.3476,0;4.377,2.8527,0;1.7319,2.9075,0;6.6379,1.9801,0;2.8926,4.193,0;6.3784,-1.288,0;6.6954,.1775,0;4.9527,-1.7525,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;3.2048,-.4249,0;3.5153,-1.3755,0;2.8847,-1.0555,0;2.1109,1.7352,0;2.4186,.7837,0;6.744,2.4687,0;2.5215,4.5281,0;
Duplicates	ChEBI182564
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182564.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182564.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182564.sdf