CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI724 (180)

Formula C₂₄H₁₆O₁₁

MW 480.38

InChIKey WPQNJCYILUYTQH-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.92

logP 1.744

PSA 213.05

MR 117.367

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.46424

PM7_Total_Energy_ev -6412.32865

PM7_Electronic_Energy_ev -54447.92078

PM7_Dipole_Debye 3.94944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -2.205

PM7_COSMO_Area_square_ang 407.66

PM7_COSMO_Volue_cubic_ang 480.35

PM7_Electron_Affinity_ev 2.205

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 6.753

PM7_Global_Hardness_ev 3.3765

PM7_Global_Softness_ev 0.2961646675551607

PM7_Chemical_Potential_ev -5.5815

PM7_Electronigativity_ev 5.5815

PM7_Back_Donation_Energy_ev -0.844125

PM7_Electrophilicity_ev 4.61323000888494

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

SMILES c1c2c(c(cc1O)O)C(=O)c3c(c(c-4c(c3O)C(C(c5c4c(c(c(c5)C)C(=O)O)O)O)O)O)C2=O

Canonical_SMILES Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1O)c1c([C@@H]([C@H]2O)O)cc(c(c1O)C(=O)O)C

InChI 1/C24H16O11/c1-5-2-7-12(19(29)10(5)24(34)35)13-14(23(33)18(7)28)22(32)16-15(21(13)31)17(27)8-3-6(25)4-9(26)11(8)20(16)30/h2-4,18,23,25-26,28-29,31-33H,1H3,(H,34,35)/f/h34H

InChI_3D 1S/C24H16O11/c1-5-2-7-12(19(29)10(5)24(34)35)13-14(23(33)18(7)28)22(32)16-15(21(13)31)17(27)8-3-6(25)4-9(26)11(8)20(16)30/h2-4,18,23,25-26,28-29,31-33H,1H3,(H,34,35)/t18-,23-/m0/s1

AuxInfo 1/1/N:24,2,1,3,13,14,11,6,15,10,7,4,5,12,8,9,19,22,17,20,16,18,23,21,28,29,25,34,31,26,30,32,35,27,33/E:(34,35)/F:24,2,1,3,13,14,11,6,15,10,7,4,5,12,8,9,19,22,17,20,16,18,23,21,28,29,25,34,31,26,30,32,35,33,27/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHH/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;s18;s21;s22;s23;s1;s2;s3;s22;s23;s24;s24;s24;s28;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;-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;-3.4501,-4.0572,0;-1.7674,1.9807,0;.1437,-2.3408,0;-.5741,-4.3707,0;-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;-9.1177,-1.3092,0;-6.5124,-4.32,0;-3.9157,.2099,0;-2.6198,.9687,0;-3.0151,-4.3037,0;-1.7743,2.4807,0;.47,-2.7197,0;-.7413,-4.8419,0;

Duplicates ChEBI724

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI724.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI724.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI724.sdf

Formula	C₂₄H₁₆O₁₁
MW	480.38
InChIKey	WPQNJCYILUYTQH-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.92
logP	1.744
PSA	213.05
MR	117.367
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.46424
PM7_Total_Energy_ev	-6412.32865
PM7_Electronic_Energy_ev	-54447.92078
PM7_Dipole_Debye	3.94944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-2.205
PM7_COSMO_Area_square_ang	407.66
PM7_COSMO_Volue_cubic_ang	480.35
PM7_Electron_Affinity_ev	2.205
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	6.753
PM7_Global_Hardness_ev	3.3765
PM7_Global_Softness_ev	0.2961646675551607
PM7_Chemical_Potential_ev	-5.5815
PM7_Electronigativity_ev	5.5815
PM7_Back_Donation_Energy_ev	-0.844125
PM7_Electrophilicity_ev	4.61323000888494
OPENEYE_Name	(5~{S},6~{S})-1,5,6,7,9,11,14-heptahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
SMILES	c1c2c(c(cc1O)O)C(=O)c3c(c(c-4c(c3O)C(C(c5c4c(c(c(c5)C)C(=O)O)O)O)O)O)C2=O
Canonical_SMILES	Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1O)c1c([C@@H]([C@H]2O)O)cc(c(c1O)C(=O)O)C
InChI	1/C24H16O11/c1-5-2-7-12(19(29)10(5)24(34)35)13-14(23(33)18(7)28)22(32)16-15(21(13)31)17(27)8-3-6(25)4-9(26)11(8)20(16)30/h2-4,18,23,25-26,28-29,31-33H,1H3,(H,34,35)/f/h34H
InChI_3D	1S/C24H16O11/c1-5-2-7-12(19(29)10(5)24(34)35)13-14(23(33)18(7)28)22(32)16-15(21(13)31)17(27)8-3-6(25)4-9(26)11(8)20(16)30/h2-4,18,23,25-26,28-29,31-33H,1H3,(H,34,35)/t18-,23-/m0/s1
AuxInfo	1/1/N:24,2,1,3,13,14,11,6,15,10,7,4,5,12,8,9,19,22,17,20,16,18,23,21,28,29,25,34,31,26,30,32,35,27,33/E:(34,35)/F:24,2,1,3,13,14,11,6,15,10,7,4,5,12,8,9,19,22,17,20,16,18,23,21,28,29,25,34,31,26,30,32,35,33,27/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHH/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;s18;s21;s22;s23;s1;s2;s3;s22;s23;s24;s24;s24;s28;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;-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;-3.4501,-4.0572,0;-1.7674,1.9807,0;.1437,-2.3408,0;-.5741,-4.3707,0;-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;-9.1177,-1.3092,0;-6.5124,-4.32,0;-3.9157,.2099,0;-2.6198,.9687,0;-3.0151,-4.3037,0;-1.7743,2.4807,0;.47,-2.7197,0;-.7413,-4.8419,0;
Duplicates	ChEBI724
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI724.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI724.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI724.sdf