CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188801 (103089)

Formula C₂₂H₁₄O₄

MW 342.35

InChIKey YDZNRNHKJQTGCG-HPRFPMAVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 5.0564

PSA 74.6

MR 100.809

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.96322

PM7_Total_Energy_ev -4071.93018

PM7_Electronic_Energy_ev -32156.36234

PM7_Dipole_Debye 2.63074

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 322.93

PM7_COSMO_Volue_cubic_ang 391.2

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 3.2591440333204185

OPENEYE_Name 1-(2-carboxy-1-naphthyl)naphthalene-2-carboxylic acid

SMILES c1ccc2c(c1)ccc(c2c3c4ccccc4ccc3C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1ccc2c(c1c1c(ccc3c1cccc3)C(=O)O)cccc2

InChI 1/C22H14O4/c23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22(25)26/h1-12H,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C22H14O4/c23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22(25)26/h1-12H,(H,23,24)(H,25,26)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,17,18,21,22,23,25,24,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,17,18,21,22,25,23,26,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/rA:40nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;d5s9;d6s10;d7s13;d8s14;s15;s16s17;s11d17;s12d18;s19;s20;d21;d22;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;/rC:;-.0127,4.7609,0;0,1.0057,0;-.0073,3.7552,0;.8679,-.4978,0;.8525,5.2633,0;.8679,1.5135,0;.8633,3.252,0;2.6038,-.4989,0;2.5884,5.2737,0;3.4748,.0022,0;3.462,4.7772,0;1.7371,0,0;1.7244,4.7702,0;1.7358,1.0057,0;1.7284,3.7645,0;2.6012,1.5124,0;2.5965,3.2624,0;3.4735,1.0079,0;3.4661,3.7715,0;4.9888,1.8833,0;4.3347,3.2759,0;4.9885,2.8833,0;4.3397,2.276,0;5.855,1.3835,0;5.1981,3.7803,0;-.4327,-.2506,0;-.4467,5.0092,0;-.4337,1.2544,0;-.4397,3.5041,0;.8677,-.9978,0;.8497,5.7633,0;.8679,2.0135,0;.8659,2.752,0;2.6037,-.9989,0;2.5856,5.7737,0;3.9078,-.2478,0;3.8937,5.0296,0;6.2879,1.6337,0;5.6324,3.5325,0;

Duplicates ChEBI188801

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188801.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188801.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188801.sdf

Formula	C₂₂H₁₄O₄
MW	342.35
InChIKey	YDZNRNHKJQTGCG-HPRFPMAVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	5.0564
PSA	74.6
MR	100.809
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.96322
PM7_Total_Energy_ev	-4071.93018
PM7_Electronic_Energy_ev	-32156.36234
PM7_Dipole_Debye	2.63074
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	322.93
PM7_COSMO_Volue_cubic_ang	391.2
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	3.2591440333204185
OPENEYE_Name	1-(2-carboxy-1-naphthyl)naphthalene-2-carboxylic acid
SMILES	c1ccc2c(c1)ccc(c2c3c4ccccc4ccc3C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1ccc2c(c1c1c(ccc3c1cccc3)C(=O)O)cccc2
InChI	1/C22H14O4/c23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22(25)26/h1-12H,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C22H14O4/c23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22(25)26/h1-12H,(H,23,24)(H,25,26)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,17,18,21,22,23,25,24,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,20,17,18,21,22,25,23,26,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/rA:40nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;d5s9;d6s10;d7s13;d8s14;s15;s16s17;s11d17;s12d18;s19;s20;d21;d22;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;/rC:;-.0127,4.7609,0;0,1.0057,0;-.0073,3.7552,0;.8679,-.4978,0;.8525,5.2633,0;.8679,1.5135,0;.8633,3.252,0;2.6038,-.4989,0;2.5884,5.2737,0;3.4748,.0022,0;3.462,4.7772,0;1.7371,0,0;1.7244,4.7702,0;1.7358,1.0057,0;1.7284,3.7645,0;2.6012,1.5124,0;2.5965,3.2624,0;3.4735,1.0079,0;3.4661,3.7715,0;4.9888,1.8833,0;4.3347,3.2759,0;4.9885,2.8833,0;4.3397,2.276,0;5.855,1.3835,0;5.1981,3.7803,0;-.4327,-.2506,0;-.4467,5.0092,0;-.4337,1.2544,0;-.4397,3.5041,0;.8677,-.9978,0;.8497,5.7633,0;.8679,2.0135,0;.8659,2.752,0;2.6037,-.9989,0;2.5856,5.7737,0;3.9078,-.2478,0;3.8937,5.0296,0;6.2879,1.6337,0;5.6324,3.5325,0;
Duplicates	ChEBI188801
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188801.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188801.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188801.sdf