CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32200 (10120)

Formula C₂₁H₁₄O₈

MW 394.34

InChIKey NSKLWYCTXNPUBB-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 2.7472

PSA 141.36

MR 101.741

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.49134

PM7_Total_Energy_ev -5130.77005

PM7_Electronic_Energy_ev -38713.69157

PM7_Dipole_Debye 1.79045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -1.979

PM7_COSMO_Area_square_ang 357.01

PM7_COSMO_Volue_cubic_ang 405.49

PM7_Electron_Affinity_ev 1.979

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 7.073

PM7_Global_Hardness_ev 3.5365

PM7_Global_Softness_ev 0.28276544606249115

PM7_Chemical_Potential_ev -5.5155

PM7_Electronigativity_ev 5.5155

PM7_Back_Donation_Energy_ev -0.884125

PM7_Electrophilicity_ev 4.300967093171215

OPENEYE_Name 3,10,12-trihydroxy-8-methoxy-1-methyl-6,11-dioxo-tetracene-2-carboxylic acid

SMILES c1c2cc(c(c(c2c(c3c1C(=O)c4cc(cc(c4C3=O)O)OC)O)C)C(=O)O)O

Canonical_SMILES COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)O)O

InChI 1/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)

AuxInfo 1/1/N:20,21,1,2,3,4,12,5,14,7,8,13,15,6,11,10,9,17,16,18,19,25,26,22,27,23,24,28,29/E:(27,28)/F:20,21,1,2,3,4,12,5,14,7,8,13,15,6,11,10,9,17,16,18,19,25,26,22,27,23,28,24,29/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1s2;s5;s1;d3;d7;s8;;s6d11;d2s11;s3d4;s4d10;d6s9;s7s8;s9s10;s11;s12;;d17;d18;d19;s13;s15;s16;s19;s14s21;s1;s2;s3;s4;s20;s20;s20;s21;s21;s21;s25;s26;s27;s28;/rC:2.6012,1.5123,0;.8679,1.5134,0;6.0865,1.5111,0;6.9531,-.0086,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;5.2154,1.0084,0;3.4738,-.0002,0;5.2104,0,0;;.8679,-.4978,0;0,1.0056,0;6.958,.9998,0;6.0765,-.5057,0;2.6038,-.4989,0;4.3415,1.5149,0;4.3422,-.5012,0;-.8653,-.5012,0;.8676,-1.4978,0;7.8329,2.4946,0;4.3398,2.5149,0;4.3423,-1.5012,0;-1.732,-.0025,0;-.8675,1.5031,0;6.0702,-1.5057,0;2.6029,-1.4989,0;-.8639,-1.5012,0;7.827,1.4947,0;2.5999,2.0123,0;.8679,2.0134,0;6.0883,2.0111,0;7.3845,-.2613,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;7.3329,2.4976,0;8.3329,2.4917,0;7.8358,2.9946,0;-1.2998,1.2518,0;6.5016,-1.7584,0;3.0357,-1.7493,0;-1.2966,-1.7518,0;

Duplicates ChEBI32200

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32200.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32200.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32200.sdf

Formula	C₂₁H₁₄O₈
MW	394.34
InChIKey	NSKLWYCTXNPUBB-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	2.7472
PSA	141.36
MR	101.741
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.49134
PM7_Total_Energy_ev	-5130.77005
PM7_Electronic_Energy_ev	-38713.69157
PM7_Dipole_Debye	1.79045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-1.979
PM7_COSMO_Area_square_ang	357.01
PM7_COSMO_Volue_cubic_ang	405.49
PM7_Electron_Affinity_ev	1.979
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	7.073
PM7_Global_Hardness_ev	3.5365
PM7_Global_Softness_ev	0.28276544606249115
PM7_Chemical_Potential_ev	-5.5155
PM7_Electronigativity_ev	5.5155
PM7_Back_Donation_Energy_ev	-0.884125
PM7_Electrophilicity_ev	4.300967093171215
OPENEYE_Name	3,10,12-trihydroxy-8-methoxy-1-methyl-6,11-dioxo-tetracene-2-carboxylic acid
SMILES	c1c2cc(c(c(c2c(c3c1C(=O)c4cc(cc(c4C3=O)O)OC)O)C)C(=O)O)O
Canonical_SMILES	COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)O)O
InChI	1/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)
AuxInfo	1/1/N:20,21,1,2,3,4,12,5,14,7,8,13,15,6,11,10,9,17,16,18,19,25,26,22,27,23,24,28,29/E:(27,28)/F:20,21,1,2,3,4,12,5,14,7,8,13,15,6,11,10,9,17,16,18,19,25,26,22,27,23,28,24,29/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1s2;s5;s1;d3;d7;s8;;s6d11;d2s11;s3d4;s4d10;d6s9;s7s8;s9s10;s11;s12;;d17;d18;d19;s13;s15;s16;s19;s14s21;s1;s2;s3;s4;s20;s20;s20;s21;s21;s21;s25;s26;s27;s28;/rC:2.6012,1.5123,0;.8679,1.5134,0;6.0865,1.5111,0;6.9531,-.0086,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;5.2154,1.0084,0;3.4738,-.0002,0;5.2104,0,0;;.8679,-.4978,0;0,1.0056,0;6.958,.9998,0;6.0765,-.5057,0;2.6038,-.4989,0;4.3415,1.5149,0;4.3422,-.5012,0;-.8653,-.5012,0;.8676,-1.4978,0;7.8329,2.4946,0;4.3398,2.5149,0;4.3423,-1.5012,0;-1.732,-.0025,0;-.8675,1.5031,0;6.0702,-1.5057,0;2.6029,-1.4989,0;-.8639,-1.5012,0;7.827,1.4947,0;2.5999,2.0123,0;.8679,2.0134,0;6.0883,2.0111,0;7.3845,-.2613,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;7.3329,2.4976,0;8.3329,2.4917,0;7.8358,2.9946,0;-1.2998,1.2518,0;6.5016,-1.7584,0;3.0357,-1.7493,0;-1.2966,-1.7518,0;
Duplicates	ChEBI32200
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32200.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32200.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32200.sdf