CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182540 (97601)

Formula C₁₉H₁₄O₇

MW 354.32

InChIKey CPRXVUOMCYXPHA-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 2.5991

PSA 121.13

MR 92.1046

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.4655

PM7_Total_Energy_ev -4588.75694

PM7_Electronic_Energy_ev -34635.64063

PM7_Dipole_Debye 4.74306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -1.823

PM7_COSMO_Area_square_ang 329.77

PM7_COSMO_Volue_cubic_ang 385.57

PM7_Electron_Affinity_ev 1.823

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -5.62

PM7_Electronigativity_ev 5.62

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 4.159125625493811

OPENEYE_Name 2-(1,5-dihydroxy-3,4-dioxo-2-naphthyl)-3-methoxy-5-methyl-benzoic acid

SMILES c1cc2c(c(c1)O)C(=O)C(=O)C(=C2O)c3c(cc(cc3OC)C)C(=O)O

Canonical_SMILES COc1cc(C)cc(c1C1=C(O)c2c(C(=O)C1=O)c(O)ccc2)C(=O)O

InChI 1/C19H14O7/c1-8-6-10(19(24)25)14(12(7-8)26-2)15-16(21)9-4-3-5-11(20)13(9)17(22)18(15)23/h3-7,20-21H,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C19H14O7/c1-8-6-10(19(24)25)14(12(7-8)26-2)15-16(21)9-4-3-5-11(20)13(9)17(22)18(15)23/h3-7,20-21H,1-2H3,(H,24,25)

AuxInfo 1/1/N:18,19,1,2,3,4,5,10,6,9,11,12,7,8,13,14,15,16,17,23,24,20,21,22,25,26/E:(24,25)/F:18,19,1,2,3,4,5,10,6,9,11,12,7,8,13,14,15,16,17,23,24,20,21,25,22,26/rA:40nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;;d4s8;s4d5;d3s7;s5d8;s8;s6d13;s7;s13s15;s9;s10;;d15;d16;d17;s11;s14;s17;s12s19;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s19;s23;s24;s25;/rC:;.8679,-.4978,0;0,1.0057,0;6.7254,-.868,0;5.862,-2.3731,0;1.7371,0,0;1.7358,1.0057,0;4.9902,-.873,0;5.8593,-.3679,0;6.7311,-1.868,0;.8679,1.5135,0;4.9872,-1.8781,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;5.858,.6321,0;7.5993,-2.3643,0;4.1254,-3.3806,0;2.5985,2.5124,0;4.3394,1.5081,0;4.9912,1.1309,0;.8679,2.5135,0;2.6037,-1.4989,0;6.7233,1.1333,0;4.1226,-2.3806,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;7.1577,-.6168,0;5.8649,-2.8731,0;7.3511,-2.7984,0;7.8474,-1.9302,0;8.0333,-2.6124,0;4.6254,-3.3791,0;3.6254,-3.382,0;4.1268,-3.8806,0;.4349,2.7635,0;2.1706,-1.7488,0;6.7226,1.6333,0;

Duplicates ChEBI182540

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182540.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182540.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182540.sdf

Formula	C₁₉H₁₄O₇
MW	354.32
InChIKey	CPRXVUOMCYXPHA-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	2.5991
PSA	121.13
MR	92.1046
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.4655
PM7_Total_Energy_ev	-4588.75694
PM7_Electronic_Energy_ev	-34635.64063
PM7_Dipole_Debye	4.74306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-1.823
PM7_COSMO_Area_square_ang	329.77
PM7_COSMO_Volue_cubic_ang	385.57
PM7_Electron_Affinity_ev	1.823
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-5.62
PM7_Electronigativity_ev	5.62
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	4.159125625493811
OPENEYE_Name	2-(1,5-dihydroxy-3,4-dioxo-2-naphthyl)-3-methoxy-5-methyl-benzoic acid
SMILES	c1cc2c(c(c1)O)C(=O)C(=O)C(=C2O)c3c(cc(cc3OC)C)C(=O)O
Canonical_SMILES	COc1cc(C)cc(c1C1=C(O)c2c(C(=O)C1=O)c(O)ccc2)C(=O)O
InChI	1/C19H14O7/c1-8-6-10(19(24)25)14(12(7-8)26-2)15-16(21)9-4-3-5-11(20)13(9)17(22)18(15)23/h3-7,20-21H,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C19H14O7/c1-8-6-10(19(24)25)14(12(7-8)26-2)15-16(21)9-4-3-5-11(20)13(9)17(22)18(15)23/h3-7,20-21H,1-2H3,(H,24,25)
AuxInfo	1/1/N:18,19,1,2,3,4,5,10,6,9,11,12,7,8,13,14,15,16,17,23,24,20,21,22,25,26/E:(24,25)/F:18,19,1,2,3,4,5,10,6,9,11,12,7,8,13,14,15,16,17,23,24,20,21,25,22,26/rA:40nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;;d4s8;s4d5;d3s7;s5d8;s8;s6d13;s7;s13s15;s9;s10;;d15;d16;d17;s11;s14;s17;s12s19;s1;s2;s3;s4;s5;s18;s18;s18;s19;s19;s19;s23;s24;s25;/rC:;.8679,-.4978,0;0,1.0057,0;6.7254,-.868,0;5.862,-2.3731,0;1.7371,0,0;1.7358,1.0057,0;4.9902,-.873,0;5.8593,-.3679,0;6.7311,-1.868,0;.8679,1.5135,0;4.9872,-1.8781,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;5.858,.6321,0;7.5993,-2.3643,0;4.1254,-3.3806,0;2.5985,2.5124,0;4.3394,1.5081,0;4.9912,1.1309,0;.8679,2.5135,0;2.6037,-1.4989,0;6.7233,1.1333,0;4.1226,-2.3806,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;7.1577,-.6168,0;5.8649,-2.8731,0;7.3511,-2.7984,0;7.8474,-1.9302,0;8.0333,-2.6124,0;4.6254,-3.3791,0;3.6254,-3.382,0;4.1268,-3.8806,0;.4349,2.7635,0;2.1706,-1.7488,0;6.7226,1.6333,0;
Duplicates	ChEBI182540
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182540.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182540.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182540.sdf