CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32202 (10122)

Formula C₂₀H₁₂O₈

MW 380.31

InChIKey OXCNORDLEQIUCT-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 6

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 0.21

logP 2.4442

PSA 152.36

MR 97.2723

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.16791

PM7_Total_Energy_ev -4981.23827

PM7_Electronic_Energy_ev -36624.37169

PM7_Dipole_Debye 2.1218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -2.113

PM7_COSMO_Area_square_ang 337.19

PM7_COSMO_Volue_cubic_ang 383.4

PM7_Electron_Affinity_ev 2.113

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 7.037

PM7_Global_Hardness_ev 3.5185

PM7_Global_Softness_ev 0.28421202216853775

PM7_Chemical_Potential_ev -5.6315

PM7_Electronigativity_ev 5.6315

PM7_Back_Donation_Energy_ev -0.879625

PM7_Electrophilicity_ev 4.5067205130027

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

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

Canonical_SMILES Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)O)O

InChI 1/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)

AuxInfo 1/1/N:20,1,2,3,4,12,5,14,7,8,13,15,6,11,10,9,17,16,18,19,25,24,26,21,27,22,23,28/E:(27,28)/F:20,1,2,3,4,12,5,14,7,8,13,15,6,11,10,9,17,16,18,19,25,24,26,21,27,22,28,23/rA:40nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:;;;d1s2;s5;s1;d3;d7;s8;;s6d11;d2s11;s3d4;s4d10;d6s9;s7s8;s9s10;s11;s12;d17;d18;d19;s13;s14;s15;s16;s19;s1;s2;s3;s4;s20;s20;s20;s24;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;4.3398,2.5149,0;4.3423,-1.5012,0;-1.732,-.0025,0;-.8675,1.5031,0;7.827,1.4947,0;6.0702,-1.5057,0;2.6029,-1.4989,0;-.8639,-1.5012,0;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;-1.2998,1.2518,0;7.8299,1.9947,0;6.5016,-1.7584,0;3.0357,-1.7493,0;-1.2966,-1.7518,0;

Duplicates ChEBI32202

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32202.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32202.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32202.sdf

Formula	C₂₀H₁₂O₈
MW	380.31
InChIKey	OXCNORDLEQIUCT-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	6
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	0.21
logP	2.4442
PSA	152.36
MR	97.2723
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.16791
PM7_Total_Energy_ev	-4981.23827
PM7_Electronic_Energy_ev	-36624.37169
PM7_Dipole_Debye	2.1218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-2.113
PM7_COSMO_Area_square_ang	337.19
PM7_COSMO_Volue_cubic_ang	383.4
PM7_Electron_Affinity_ev	2.113
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	7.037
PM7_Global_Hardness_ev	3.5185
PM7_Global_Softness_ev	0.28421202216853775
PM7_Chemical_Potential_ev	-5.6315
PM7_Electronigativity_ev	5.6315
PM7_Back_Donation_Energy_ev	-0.879625
PM7_Electrophilicity_ev	4.5067205130027
OPENEYE_Name	3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxo-tetracene-2-carboxylic acid
SMILES	c1c2cc(c(c(c2c(c3c1C(=O)c4cc(cc(c4C3=O)O)O)O)C)C(=O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)O)O
InChI	1/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)
AuxInfo	1/1/N:20,1,2,3,4,12,5,14,7,8,13,15,6,11,10,9,17,16,18,19,25,24,26,21,27,22,23,28/E:(27,28)/F:20,1,2,3,4,12,5,14,7,8,13,15,6,11,10,9,17,16,18,19,25,24,26,21,27,22,28,23/rA:40nCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:;;;d1s2;s5;s1;d3;d7;s8;;s6d11;d2s11;s3d4;s4d10;d6s9;s7s8;s9s10;s11;s12;d17;d18;d19;s13;s14;s15;s16;s19;s1;s2;s3;s4;s20;s20;s20;s24;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;4.3398,2.5149,0;4.3423,-1.5012,0;-1.732,-.0025,0;-.8675,1.5031,0;7.827,1.4947,0;6.0702,-1.5057,0;2.6029,-1.4989,0;-.8639,-1.5012,0;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;-1.2998,1.2518,0;7.8299,1.9947,0;6.5016,-1.7584,0;3.0357,-1.7493,0;-1.2966,-1.7518,0;
Duplicates	ChEBI32202
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32202.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32202.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32202.sdf