CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31435 (9422)

Formula C₁₇H₁₄N₂O₇

MW 358.31

InChIKey DBCRBUVJYHSJEQ-BNKWAMQHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.31

logP 2.1726

PSA 152.86

MR 91.9862

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.07477

PM7_Total_Energy_ev -4716.24456

PM7_Electronic_Energy_ev -33377.07339

PM7_Dipole_Debye 7.86874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 346.72

PM7_COSMO_Volue_cubic_ang 385.02

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -5.089

PM7_Electronigativity_ev 5.089

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 3.2848707508878743

OPENEYE_Name 5-[(4,7-dihydroxy-8-methyl-2-oxo-chromen-3-yl)carbamoyl]-4-methyl-1~{H}-pyrrole-3-carboxylic acid

SMILES c1cc(c(c2c1c(c(c(=O)o2)NC(=O)c3c(c(c[nH]3)C(=O)O)C)O)C)O

Canonical_SMILES O=c1oc2c(C)c(O)ccc2c(c1NC(=O)c1[nH]cc(c1C)C(=O)O)O

InChI 1/C17H14N2O7/c1-6-9(16(23)24)5-18-11(6)15(22)19-12-13(21)8-3-4-10(20)7(2)14(8)26-17(12)25/h3-5,18,20-21H,1-2H3,(H,19,22)(H,23,24)/f/h19,23H

InChI_3D 1S/C17H14N2O7/c1-6-9(16(23)24)5-18-11(6)15(22)19-12-13(21)8-3-4-10(20)7(2)14(8)26-17(12)25/h3-5,18,20-21H,1-2H3,(H,19,22)(H,23,24)

AuxInfo 1/1/N:16,17,1,2,3,6,7,4,5,9,10,12,11,8,15,14,13,18,19,24,25,22,21,26,20,23/E:(23,24)/F:16,17,1,2,3,6,7,4,5,9,10,12,11,8,15,14,13,18,19,24,25,22,26,21,20,23/rA:40nCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1;d3;s5;;d4s7;s2d7;d6;s4;d11;s12;s5;s10;s6;s7;s3s10;s12s15;d13;d14;d15;s8s13;s9;s11;s14;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s19;s24;s25;s26;/rC:5.8697,1.5094,0;6.8235,1.812,0;-.3065,.9518,0;5.1267,2.1786,0;;1.0015,0,0;6.296,3.4753,0;5.3386,3.163,0;7.0366,2.7948,0;1.3133,.9518,0;4.1734,1.8717,0;3.4256,2.545,0;3.6377,3.5294,0;-.5888,-.8082,0;2.2648,1.2595,0;1.5883,-.8097,0;6.5082,4.4525,0;.5008,1.5426,0;2.4741,2.2373,0;2.8957,4.1999,0;-1.5832,-.7024,0;3.007,.5893,0;4.5976,3.8406,0;7.9898,3.0971,0;3.9642,.8938,0;-.1833,-1.7223,0;5.764,1.0207,0;7.1932,1.4754,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;6.9968,4.3464,0;6.0196,4.5587,0;6.6143,4.9411,0;.5,2.0426,0;2.103,2.5724,0;8.359,2.7599,0;4.3353,.5587,0;-.4777,-2.1264,0;

Duplicates ChEBI31435

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31435.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31435.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31435.sdf

Formula	C₁₇H₁₄N₂O₇
MW	358.31
InChIKey	DBCRBUVJYHSJEQ-BNKWAMQHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.31
logP	2.1726
PSA	152.86
MR	91.9862
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.07477
PM7_Total_Energy_ev	-4716.24456
PM7_Electronic_Energy_ev	-33377.07339
PM7_Dipole_Debye	7.86874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	346.72
PM7_COSMO_Volue_cubic_ang	385.02
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-5.089
PM7_Electronigativity_ev	5.089
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	3.2848707508878743
OPENEYE_Name	5-[(4,7-dihydroxy-8-methyl-2-oxo-chromen-3-yl)carbamoyl]-4-methyl-1~{H}-pyrrole-3-carboxylic acid
SMILES	c1cc(c(c2c1c(c(c(=O)o2)NC(=O)c3c(c(c[nH]3)C(=O)O)C)O)C)O
Canonical_SMILES	O=c1oc2c(C)c(O)ccc2c(c1NC(=O)c1[nH]cc(c1C)C(=O)O)O
InChI	1/C17H14N2O7/c1-6-9(16(23)24)5-18-11(6)15(22)19-12-13(21)8-3-4-10(20)7(2)14(8)26-17(12)25/h3-5,18,20-21H,1-2H3,(H,19,22)(H,23,24)/f/h19,23H
InChI_3D	1S/C17H14N2O7/c1-6-9(16(23)24)5-18-11(6)15(22)19-12-13(21)8-3-4-10(20)7(2)14(8)26-17(12)25/h3-5,18,20-21H,1-2H3,(H,19,22)(H,23,24)
AuxInfo	1/1/N:16,17,1,2,3,6,7,4,5,9,10,12,11,8,15,14,13,18,19,24,25,22,21,26,20,23/E:(23,24)/F:16,17,1,2,3,6,7,4,5,9,10,12,11,8,15,14,13,18,19,24,25,22,26,21,20,23/rA:40nCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1;d3;s5;;d4s7;s2d7;d6;s4;d11;s12;s5;s10;s6;s7;s3s10;s12s15;d13;d14;d15;s8s13;s9;s11;s14;s1;s2;s3;s16;s16;s16;s17;s17;s17;s18;s19;s24;s25;s26;/rC:5.8697,1.5094,0;6.8235,1.812,0;-.3065,.9518,0;5.1267,2.1786,0;;1.0015,0,0;6.296,3.4753,0;5.3386,3.163,0;7.0366,2.7948,0;1.3133,.9518,0;4.1734,1.8717,0;3.4256,2.545,0;3.6377,3.5294,0;-.5888,-.8082,0;2.2648,1.2595,0;1.5883,-.8097,0;6.5082,4.4525,0;.5008,1.5426,0;2.4741,2.2373,0;2.8957,4.1999,0;-1.5832,-.7024,0;3.007,.5893,0;4.5976,3.8406,0;7.9898,3.0971,0;3.9642,.8938,0;-.1833,-1.7223,0;5.764,1.0207,0;7.1932,1.4754,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;6.9968,4.3464,0;6.0196,4.5587,0;6.6143,4.9411,0;.5,2.0426,0;2.103,2.5724,0;8.359,2.7599,0;4.3353,.5587,0;-.4777,-2.1264,0;
Duplicates	ChEBI31435
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31435.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31435.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31435.sdf