CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180704 (96492)

Formula C₁₆H₁₃NO₁₀

MW 379.28

InChIKey BYJVPYAUWHIXPJ-CMNYYERHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.07

logP 0.6391

PSA 193.85

MR 87.5325

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.80105

PM7_Total_Energy_ev -5279.62518

PM7_Electronic_Energy_ev -36180.22106

PM7_Dipole_Debye 2.45579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.41

PM7_LUMO_Energy_ev -1.295

PM7_COSMO_Area_square_ang 364.43

PM7_COSMO_Volue_cubic_ang 396.55

PM7_Electron_Affinity_ev 1.295

PM7_Ionization_Energy_ev 9.41

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -5.3525

PM7_Electronigativity_ev 5.3525

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 3.530407424522489

OPENEYE_Name 2-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]amino]acetic acid

SMILES c1c(cc(c(c1O)O)OC(=O)c2cc(c(c(c2)O)O)O)C(=O)NCC(=O)O

Canonical_SMILES OC(=O)CNC(=O)c1cc(OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1)O)O

InChI 1/C16H13NO10/c18-8-2-7(3-9(19)13(8)23)16(26)27-11-4-6(1-10(20)14(11)24)15(25)17-5-12(21)22/h1-4,18-20,23-24H,5H2,(H,17,25)(H,21,22)/f/h17,21H

InChI_3D 1S/C16H13NO10/c18-8-2-7(3-9(19)13(8)23)16(26)27-11-4-6(1-10(20)14(11)24)15(25)17-5-12(21)22/h1-4,18-20,23-24H,5H2,(H,17,25)(H,21,22)

AuxInfo 1/1/N:1,3,4,2,16,5,6,8,9,7,10,15,12,11,13,14,17,22,23,21,20,26,25,24,18,19,27/E:(2,3)(8,9)(18,19)(21,22)/F:1,3,4,2,16,5,6,8,9,7,10,15,12,11,13,14,17,22,23,21,26,20,25,24,18,19,27/E:(2,3)(8,9)(18,19)/rA:40nCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;s3;d4;d2;d7s10;d8s9;s5;s6;;s15;s13s16;d13;d14;d15;s7;s8;s9;s11;s12;s15;s10s14;s1;s2;s3;s4;s16;s16;s17;s21;s22;s23;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;2.6055,4.4976,0;3.4686,2.9925,0;;2.6054,3.4976,0;-.8675,1.5027,0;3.4775,4.9976,0;4.3406,3.4925,0;.8675,1.5027,0;0,2.0104,0;4.3495,4.4976,0;0,-1,0;1.7379,3.0001,0;.866,-3.5,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;.8734,3.5027,0;0,-4,0;-1.735,2.0001,0;3.4775,5.9976,0;5.2036,2.9874,0;0,3.0104,0;5.217,4.9951,0;1.7321,-4,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;2.1729,4.7483,0;3.4664,2.4925,0;.366,-2.5,0;1.366,-2.5,0;1.299,-1.25,0;-2.1673,1.7489,0;3.0445,6.2476,0;5.6381,3.2349,0;-.433,3.2604,0;5.2184,5.4951,0;1.7321,-4.5,0;

Duplicates ChEBI180704

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180704.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180704.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180704.sdf

Formula	C₁₆H₁₃NO₁₀
MW	379.28
InChIKey	BYJVPYAUWHIXPJ-CMNYYERHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.07
logP	0.6391
PSA	193.85
MR	87.5325
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.80105
PM7_Total_Energy_ev	-5279.62518
PM7_Electronic_Energy_ev	-36180.22106
PM7_Dipole_Debye	2.45579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.41
PM7_LUMO_Energy_ev	-1.295
PM7_COSMO_Area_square_ang	364.43
PM7_COSMO_Volue_cubic_ang	396.55
PM7_Electron_Affinity_ev	1.295
PM7_Ionization_Energy_ev	9.41
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-5.3525
PM7_Electronigativity_ev	5.3525
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	3.530407424522489
OPENEYE_Name	2-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]amino]acetic acid
SMILES	c1c(cc(c(c1O)O)OC(=O)c2cc(c(c(c2)O)O)O)C(=O)NCC(=O)O
Canonical_SMILES	OC(=O)CNC(=O)c1cc(OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1)O)O
InChI	1/C16H13NO10/c18-8-2-7(3-9(19)13(8)23)16(26)27-11-4-6(1-10(20)14(11)24)15(25)17-5-12(21)22/h1-4,18-20,23-24H,5H2,(H,17,25)(H,21,22)/f/h17,21H
InChI_3D	1S/C16H13NO10/c18-8-2-7(3-9(19)13(8)23)16(26)27-11-4-6(1-10(20)14(11)24)15(25)17-5-12(21)22/h1-4,18-20,23-24H,5H2,(H,17,25)(H,21,22)
AuxInfo	1/1/N:1,3,4,2,16,5,6,8,9,7,10,15,12,11,13,14,17,22,23,21,20,26,25,24,18,19,27/E:(2,3)(8,9)(18,19)(21,22)/F:1,3,4,2,16,5,6,8,9,7,10,15,12,11,13,14,17,22,23,21,26,20,25,24,18,19,27/E:(2,3)(8,9)(18,19)/rA:40nCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;s3;d4;d2;d7s10;d8s9;s5;s6;;s15;s13s16;d13;d14;d15;s7;s8;s9;s11;s12;s15;s10s14;s1;s2;s3;s4;s16;s16;s17;s21;s22;s23;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;2.6055,4.4976,0;3.4686,2.9925,0;;2.6054,3.4976,0;-.8675,1.5027,0;3.4775,4.9976,0;4.3406,3.4925,0;.8675,1.5027,0;0,2.0104,0;4.3495,4.4976,0;0,-1,0;1.7379,3.0001,0;.866,-3.5,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;.8734,3.5027,0;0,-4,0;-1.735,2.0001,0;3.4775,5.9976,0;5.2036,2.9874,0;0,3.0104,0;5.217,4.9951,0;1.7321,-4,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;2.1729,4.7483,0;3.4664,2.4925,0;.366,-2.5,0;1.366,-2.5,0;1.299,-1.25,0;-2.1673,1.7489,0;3.0445,6.2476,0;5.6381,3.2349,0;-.433,3.2604,0;5.2184,5.4951,0;1.7321,-4.5,0;
Duplicates	ChEBI180704
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180704.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180704.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180704.sdf