CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI720 (176)

Formula C₂₅H₁₈O₁₁

MW 494.41

InChIKey KHCWAAXIQILFRK-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.52

logP 2.047

PSA 202.05

MR 121.836

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -382.13528

PM7_Total_Energy_ev -6561.53642

PM7_Electronic_Energy_ev -57573.757

PM7_Dipole_Debye 5.12896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -2.039

PM7_COSMO_Area_square_ang 421

PM7_COSMO_Volue_cubic_ang 503.63

PM7_Electron_Affinity_ev 2.039

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 6.957

PM7_Global_Hardness_ev 3.4785

PM7_Global_Softness_ev 0.2874802357337933

PM7_Chemical_Potential_ev -5.5175

PM7_Electronigativity_ev 5.5175

PM7_Back_Donation_Energy_ev -0.869625

PM7_Electrophilicity_ev 4.375852558574098

OPENEYE_Name (5~{S},6~{S})-1,5,6,9,11,14-hexahydroxy-7-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid

SMILES c1c2c(c(cc1O)O)C(=O)c3c(c(c-4c(c3OC)C(C(c5c4c(c(c(c5)C)C(=O)O)O)O)O)O)C2=O

Canonical_SMILES COc1c2[C@H](O)[C@@H](O)c3c(c2c(c2c1C(=O)c1c(C2=O)cc(cc1O)O)O)c(O)c(c(c3)C)C(=O)O

InChI 1/C25H18O11/c1-6-3-8-13(20(30)11(6)25(34)35)14-16(23(33)19(8)29)24(36-2)17-15(22(14)32)18(28)9-4-7(26)5-10(27)12(9)21(17)31/h3-5,19,23,26-27,29-30,32-33H,1-2H3,(H,34,35)/f/h34H

InChI_3D 1S/C25H18O11/c1-6-3-8-13(20(30)11(6)25(34)35)14-16(23(33)19(8)29)24(36-2)17-15(22(14)32)18(28)9-4-7(26)5-10(27)12(9)21(17)31/h3-5,19,23,26-27,29-30,32-33H,1-2H3,(H,34,35)/t19-,23-/m0/s1

AuxInfo 1/1/N:24,25,2,1,3,13,14,11,6,15,10,7,4,5,8,12,9,19,22,17,20,16,23,18,21,29,30,26,34,32,27,31,35,28,33,36/E:(34,35)/F:24,25,2,1,3,13,14,11,6,15,10,7,4,5,8,12,9,19,22,17,20,16,23,18,21,29,30,26,34,32,27,31,35,33,28,36/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s4;d1;s6;;s8;;d2s4;d5;s2d10;s1d3;s3d7;s5d8;d4s10;d9s12;s6s8;s7s9;s10;s11;s12s22;s13;;d19;d20;d21;s14;s15;s16;s17;s21;s22;s23;s18s25;s1;s2;s3;s22;s23;s24;s24;s24;s25;s25;s25;s29;s30;s31;s32;s33;s34;s35;/rC:-6.9506,-1.0555,0;.0097,-1.0051,0;-7.8201,-2.5677,0;-1.729,-1.0199,0;-2.5945,-1.5316,0;-6.0784,-1.5545,0;-6.0775,-2.5626,0;-4.3393,-1.5459,0;-4.3349,-2.5575,0;-.8808,.4928,0;-.8541,-1.5151,0;-2.5873,-2.5422,0;;-7.8186,-1.5589,0;-6.9484,-3.071,0;-3.4719,-1.0363,0;-1.7409,-.02,0;-3.4581,-3.0572,0;-5.2121,-1.0495,0;-5.2053,-3.0637,0;-.8946,1.4927,0;-.8388,-2.527,0;-1.7098,-3.0393,0;.8602,.51,0;-2.574,-5.3002,0;-5.2174,-.0495,0;-5.2027,-4.0637,0;-.0355,2.0046,0;-8.6847,-1.0591,0;-6.946,-4.071,0;-3.4805,-.0363,0;-2.6133,.4687,0;-1.7674,1.9807,0;.1437,-2.3408,0;-.5741,-4.3707,0;-3.444,-4.8071,0;-6.9521,-.5555,0;.4451,-1.2509,0;-8.2533,-2.8174,0;-.6629,-2.995,0;-2.0281,-3.4249,0;.6052,.9401,0;1.1152,.0799,0;1.2903,.765,0;-2.8205,-5.7352,0;-2.3275,-4.8652,0;-2.139,-5.5467,0;-9.1177,-1.3092,0;-6.5124,-4.32,0;-3.9157,.2099,0;-2.6198,.9687,0;-1.7743,2.4807,0;.47,-2.7197,0;-.7413,-4.8419,0;

Duplicates ChEBI720

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI720.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI720.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI720.sdf

Formula	C₂₅H₁₈O₁₁
MW	494.41
InChIKey	KHCWAAXIQILFRK-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.52
logP	2.047
PSA	202.05
MR	121.836
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-382.13528
PM7_Total_Energy_ev	-6561.53642
PM7_Electronic_Energy_ev	-57573.757
PM7_Dipole_Debye	5.12896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-2.039
PM7_COSMO_Area_square_ang	421
PM7_COSMO_Volue_cubic_ang	503.63
PM7_Electron_Affinity_ev	2.039
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	6.957
PM7_Global_Hardness_ev	3.4785
PM7_Global_Softness_ev	0.2874802357337933
PM7_Chemical_Potential_ev	-5.5175
PM7_Electronigativity_ev	5.5175
PM7_Back_Donation_Energy_ev	-0.869625
PM7_Electrophilicity_ev	4.375852558574098
OPENEYE_Name	(5~{S},6~{S})-1,5,6,9,11,14-hexahydroxy-7-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
SMILES	c1c2c(c(cc1O)O)C(=O)c3c(c(c-4c(c3OC)C(C(c5c4c(c(c(c5)C)C(=O)O)O)O)O)O)C2=O
Canonical_SMILES	COc1c2[C@H](O)[C@@H](O)c3c(c2c(c2c1C(=O)c1c(C2=O)cc(cc1O)O)O)c(O)c(c(c3)C)C(=O)O
InChI	1/C25H18O11/c1-6-3-8-13(20(30)11(6)25(34)35)14-16(23(33)19(8)29)24(36-2)17-15(22(14)32)18(28)9-4-7(26)5-10(27)12(9)21(17)31/h3-5,19,23,26-27,29-30,32-33H,1-2H3,(H,34,35)/f/h34H
InChI_3D	1S/C25H18O11/c1-6-3-8-13(20(30)11(6)25(34)35)14-16(23(33)19(8)29)24(36-2)17-15(22(14)32)18(28)9-4-7(26)5-10(27)12(9)21(17)31/h3-5,19,23,26-27,29-30,32-33H,1-2H3,(H,34,35)/t19-,23-/m0/s1
AuxInfo	1/1/N:24,25,2,1,3,13,14,11,6,15,10,7,4,5,8,12,9,19,22,17,20,16,23,18,21,29,30,26,34,32,27,31,35,28,33,36/E:(34,35)/F:24,25,2,1,3,13,14,11,6,15,10,7,4,5,8,12,9,19,22,17,20,16,23,18,21,29,30,26,34,32,27,31,35,33,28,36/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s4;d1;s6;;s8;;d2s4;d5;s2d10;s1d3;s3d7;s5d8;d4s10;d9s12;s6s8;s7s9;s10;s11;s12s22;s13;;d19;d20;d21;s14;s15;s16;s17;s21;s22;s23;s18s25;s1;s2;s3;s22;s23;s24;s24;s24;s25;s25;s25;s29;s30;s31;s32;s33;s34;s35;/rC:-6.9506,-1.0555,0;.0097,-1.0051,0;-7.8201,-2.5677,0;-1.729,-1.0199,0;-2.5945,-1.5316,0;-6.0784,-1.5545,0;-6.0775,-2.5626,0;-4.3393,-1.5459,0;-4.3349,-2.5575,0;-.8808,.4928,0;-.8541,-1.5151,0;-2.5873,-2.5422,0;;-7.8186,-1.5589,0;-6.9484,-3.071,0;-3.4719,-1.0363,0;-1.7409,-.02,0;-3.4581,-3.0572,0;-5.2121,-1.0495,0;-5.2053,-3.0637,0;-.8946,1.4927,0;-.8388,-2.527,0;-1.7098,-3.0393,0;.8602,.51,0;-2.574,-5.3002,0;-5.2174,-.0495,0;-5.2027,-4.0637,0;-.0355,2.0046,0;-8.6847,-1.0591,0;-6.946,-4.071,0;-3.4805,-.0363,0;-2.6133,.4687,0;-1.7674,1.9807,0;.1437,-2.3408,0;-.5741,-4.3707,0;-3.444,-4.8071,0;-6.9521,-.5555,0;.4451,-1.2509,0;-8.2533,-2.8174,0;-.6629,-2.995,0;-2.0281,-3.4249,0;.6052,.9401,0;1.1152,.0799,0;1.2903,.765,0;-2.8205,-5.7352,0;-2.3275,-4.8652,0;-2.139,-5.5467,0;-9.1177,-1.3092,0;-6.5124,-4.32,0;-3.9157,.2099,0;-2.6198,.9687,0;-1.7743,2.4807,0;.47,-2.7197,0;-.7413,-4.8419,0;
Duplicates	ChEBI720
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI720.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI720.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI720.sdf