CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195417 (108506)

Formula C₁₇H₁₁NO₇

MW 341.28

InChIKey ZCMFEWUYBFMLIN-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.81

logP 1.9864

PSA 148.18

MR 86.6688

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.39296

PM7_Total_Energy_ev -4488.73038

PM7_Electronic_Energy_ev -30804.68146

PM7_Dipole_Debye 1.80165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -1.957

PM7_COSMO_Area_square_ang 324.28

PM7_COSMO_Volue_cubic_ang 359.54

PM7_Electron_Affinity_ev 1.957

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 7.16

PM7_Global_Hardness_ev 3.58

PM7_Global_Softness_ev 0.27932960893854747

PM7_Chemical_Potential_ev -5.537

PM7_Electronigativity_ev 5.537

PM7_Back_Donation_Energy_ev -0.895

PM7_Electrophilicity_ev 4.281895111731844

OPENEYE_Name 1-(3,4-dihydroxybenzoyl)-6,7-dihydroxy-isoquinoline-3-carboxylic acid

SMILES c1cc(c(cc1C(=O)c2c3cc(c(cc3cc(n2)C(=O)O)O)O)O)O

Canonical_SMILES OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O

InChI 1/C17H11NO7/c19-11-2-1-7(4-12(11)20)16(23)15-9-6-14(22)13(21)5-8(9)3-10(18-15)17(24)25/h1-6,19-22H,(H,24,25)/f/h24H

InChI_3D 1S/C17H11NO7/c19-11-2-1-7(4-12(11)20)16(23)15-9-6-14(22)13(21)5-8(9)3-10(18-15)17(24)25/h1-6,19-22H,(H,24,25)

AuxInfo 1/1/N:1,2,5,6,3,4,9,7,8,14,10,13,11,12,15,16,17,18,21,24,22,23,19,20,25/E:(24,25)/F:1,2,5,6,3,4,9,7,8,14,10,13,11,12,15,16,17,18,21,24,22,23,19,25,20/rA:36nCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHH/rB:d1;;;;;d3s5;d4s7;s1d6;s2;s3;s4d11;s6d10;d5;s8;s9s15;s14;s14d15;d16;d17;s10;s11;s12;s13;s17;s1;s2;s3;s4;s5;s6;s21;s22;s23;s24;s25;/rC:3.4873,4.01,0;4.3526,4.5113,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;4.3527,2.5061,0;1.7371,0,0;1.7414,1.0089,0;3.4829,3.01,0;5.2224,4.0074,0;;0,1.0089,0;5.2268,3.0022,0;3.4805,-.0073,0;2.6125,1.5125,0;2.6154,2.5125,0;4.3437,-.5122,0;3.4848,1.0014,0;1.7509,3.015,0;4.3381,-1.5121,0;6.0877,4.5087,0;-.8653,-.5013,0;-.8675,1.5063,0;6.0921,2.501,0;5.2125,-.017,0;3.0546,4.2606,0;4.3526,5.0113,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;4.3505,2.0061,0;6.0869,5.0087,0;-.8646,-1.0013,0;-1.2998,1.2551,0;6.5255,2.7503,0;5.6441,-.2694,0;

Duplicates ChEBI195417

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195417.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195417.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195417.sdf

Formula	C₁₇H₁₁NO₇
MW	341.28
InChIKey	ZCMFEWUYBFMLIN-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.81
logP	1.9864
PSA	148.18
MR	86.6688
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.39296
PM7_Total_Energy_ev	-4488.73038
PM7_Electronic_Energy_ev	-30804.68146
PM7_Dipole_Debye	1.80165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-1.957
PM7_COSMO_Area_square_ang	324.28
PM7_COSMO_Volue_cubic_ang	359.54
PM7_Electron_Affinity_ev	1.957
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	7.16
PM7_Global_Hardness_ev	3.58
PM7_Global_Softness_ev	0.27932960893854747
PM7_Chemical_Potential_ev	-5.537
PM7_Electronigativity_ev	5.537
PM7_Back_Donation_Energy_ev	-0.895
PM7_Electrophilicity_ev	4.281895111731844
OPENEYE_Name	1-(3,4-dihydroxybenzoyl)-6,7-dihydroxy-isoquinoline-3-carboxylic acid
SMILES	c1cc(c(cc1C(=O)c2c3cc(c(cc3cc(n2)C(=O)O)O)O)O)O
Canonical_SMILES	OC(=O)c1cc2cc(O)c(cc2c(n1)C(=O)c1ccc(c(c1)O)O)O
InChI	1/C17H11NO7/c19-11-2-1-7(4-12(11)20)16(23)15-9-6-14(22)13(21)5-8(9)3-10(18-15)17(24)25/h1-6,19-22H,(H,24,25)/f/h24H
InChI_3D	1S/C17H11NO7/c19-11-2-1-7(4-12(11)20)16(23)15-9-6-14(22)13(21)5-8(9)3-10(18-15)17(24)25/h1-6,19-22H,(H,24,25)
AuxInfo	1/1/N:1,2,5,6,3,4,9,7,8,14,10,13,11,12,15,16,17,18,21,24,22,23,19,20,25/E:(24,25)/F:1,2,5,6,3,4,9,7,8,14,10,13,11,12,15,16,17,18,21,24,22,23,19,25,20/rA:36nCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHH/rB:d1;;;;;d3s5;d4s7;s1d6;s2;s3;s4d11;s6d10;d5;s8;s9s15;s14;s14d15;d16;d17;s10;s11;s12;s13;s17;s1;s2;s3;s4;s5;s6;s21;s22;s23;s24;s25;/rC:3.4873,4.01,0;4.3526,4.5113,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;4.3527,2.5061,0;1.7371,0,0;1.7414,1.0089,0;3.4829,3.01,0;5.2224,4.0074,0;;0,1.0089,0;5.2268,3.0022,0;3.4805,-.0073,0;2.6125,1.5125,0;2.6154,2.5125,0;4.3437,-.5122,0;3.4848,1.0014,0;1.7509,3.015,0;4.3381,-1.5121,0;6.0877,4.5087,0;-.8653,-.5013,0;-.8675,1.5063,0;6.0921,2.501,0;5.2125,-.017,0;3.0546,4.2606,0;4.3526,5.0113,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;4.3505,2.0061,0;6.0869,5.0087,0;-.8646,-1.0013,0;-1.2998,1.2551,0;6.5255,2.7503,0;5.6441,-.2694,0;
Duplicates	ChEBI195417
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195417.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195417.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195417.sdf