CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI723 (179)

Formula C₂₄H₁₆O₁₀

MW 464.38

InChIKey ROFMCMXCPNFONV-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.37

logP 2.0384

PSA 192.82

MR 115.344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.82336

PM7_Total_Energy_ev -6116.93353

PM7_Electronic_Energy_ev -51020.9821

PM7_Dipole_Debye 5.34225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -2.044

PM7_COSMO_Area_square_ang 403.3

PM7_COSMO_Volue_cubic_ang 472.62

PM7_Electron_Affinity_ev 2.044

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 6.982

PM7_Global_Hardness_ev 3.491

PM7_Global_Softness_ev 0.2864508736751647

PM7_Chemical_Potential_ev -5.535

PM7_Electronigativity_ev 5.535

PM7_Back_Donation_Energy_ev -0.87275

PM7_Electrophilicity_ev 4.387886708679462

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

SMILES c1c2c(c(c-3c1C(C(c4c3c(c(c(c4)C)C(=O)O)O)O)O)O)C(=O)c5cc(cc(c5C2=O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(c1O)c1c([C@@H]([C@H]2O)O)cc(c(c1O)C(=O)O)C

InChI 1/C24H16O10/c1-6-2-8-15(22(31)13(6)24(33)34)16-10(21(30)20(8)29)5-11-17(23(16)32)19(28)9-3-7(25)4-12(26)14(9)18(11)27/h2-5,20-21,25-26,29-32H,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C24H16O10/c1-6-2-8-15(22(31)13(6)24(33)34)16-10(21(30)20(8)29)5-11-17(23(16)32)19(28)9-3-7(25)4-12(26)14(9)18(11)27/h2-5,20-21,25-26,29-32H,1H3,(H,33,34)/t20-,21-/m0/s1

AuxInfo 1/1/N:24,3,2,4,1,14,15,13,8,12,7,16,11,10,6,5,9,19,20,23,22,18,17,21,28,29,25,26,34,33,31,30,27,32/E:(33,34)/F:24,3,2,4,1,14,15,13,8,12,7,16,11,10,6,5,9,19,20,23,22,18,17,21,28,29,25,26,34,33,31,30,32,27/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;s5;d1;d2;s7;s8;;s1d5;d3s6;s3d11;s2d4;s4d10;s5d9;d6s11;s7s10;s8s9;s11;s12;s13s22;s14;d19;d20;d21;s15;s16;s17;s18;s21;s22;s23;s1;s2;s3;s4;s22;s23;s24;s24;s24;s28;s29;s30;s31;s32;s33;s34;/rC:-3.4581,-3.0572,0;-6.9506,-1.0555,0;.0097,-1.0051,0;-7.8201,-2.5677,0;-2.5945,-1.5316,0;-1.729,-1.0199,0;-4.3349,-2.5575,0;-6.0784,-1.5545,0;-4.3393,-1.5459,0;-6.0775,-2.5626,0;-.8808,.4928,0;-2.5873,-2.5422,0;-.8541,-1.5151,0;;-7.8186,-1.5589,0;-6.9484,-3.071,0;-3.4719,-1.0363,0;-1.7409,-.02,0;-5.2053,-3.0637,0;-5.2121,-1.0495,0;-.8946,1.4927,0;-1.7098,-3.0393,0;-.8388,-2.527,0;.8602,.51,0;-5.2027,-4.0637,0;-5.2174,-.0495,0;-.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;-.5741,-4.3707,0;.1437,-2.3408,0;-3.4541,-3.5572,0;-6.9521,-.5555,0;.4451,-1.2509,0;-8.2533,-2.8174,0;-2.0281,-3.4249,0;-.6629,-2.995,0;.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;-1.7743,2.4807,0;-.7413,-4.8419,0;.47,-2.7197,0;

Duplicates ChEBI723

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI723.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI723.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI723.sdf

Formula	C₂₄H₁₆O₁₀
MW	464.38
InChIKey	ROFMCMXCPNFONV-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.37
logP	2.0384
PSA	192.82
MR	115.344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.82336
PM7_Total_Energy_ev	-6116.93353
PM7_Electronic_Energy_ev	-51020.9821
PM7_Dipole_Debye	5.34225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-2.044
PM7_COSMO_Area_square_ang	403.3
PM7_COSMO_Volue_cubic_ang	472.62
PM7_Electron_Affinity_ev	2.044
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	6.982
PM7_Global_Hardness_ev	3.491
PM7_Global_Softness_ev	0.2864508736751647
PM7_Chemical_Potential_ev	-5.535
PM7_Electronigativity_ev	5.535
PM7_Back_Donation_Energy_ev	-0.87275
PM7_Electrophilicity_ev	4.387886708679462
OPENEYE_Name	(5~{S},6~{S})-1,5,6,9,11,14-hexahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
SMILES	c1c2c(c(c-3c1C(C(c4c3c(c(c(c4)C)C(=O)O)O)O)O)O)C(=O)c5cc(cc(c5C2=O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(c1O)c1c([C@@H]([C@H]2O)O)cc(c(c1O)C(=O)O)C
InChI	1/C24H16O10/c1-6-2-8-15(22(31)13(6)24(33)34)16-10(21(30)20(8)29)5-11-17(23(16)32)19(28)9-3-7(25)4-12(26)14(9)18(11)27/h2-5,20-21,25-26,29-32H,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C24H16O10/c1-6-2-8-15(22(31)13(6)24(33)34)16-10(21(30)20(8)29)5-11-17(23(16)32)19(28)9-3-7(25)4-12(26)14(9)18(11)27/h2-5,20-21,25-26,29-32H,1H3,(H,33,34)/t20-,21-/m0/s1
AuxInfo	1/1/N:24,3,2,4,1,14,15,13,8,12,7,16,11,10,6,5,9,19,20,23,22,18,17,21,28,29,25,26,34,33,31,30,27,32/E:(33,34)/F:24,3,2,4,1,14,15,13,8,12,7,16,11,10,6,5,9,19,20,23,22,18,17,21,28,29,25,26,34,33,31,30,32,27/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;s5;d1;d2;s7;s8;;s1d5;d3s6;s3d11;s2d4;s4d10;s5d9;d6s11;s7s10;s8s9;s11;s12;s13s22;s14;d19;d20;d21;s15;s16;s17;s18;s21;s22;s23;s1;s2;s3;s4;s22;s23;s24;s24;s24;s28;s29;s30;s31;s32;s33;s34;/rC:-3.4581,-3.0572,0;-6.9506,-1.0555,0;.0097,-1.0051,0;-7.8201,-2.5677,0;-2.5945,-1.5316,0;-1.729,-1.0199,0;-4.3349,-2.5575,0;-6.0784,-1.5545,0;-4.3393,-1.5459,0;-6.0775,-2.5626,0;-.8808,.4928,0;-2.5873,-2.5422,0;-.8541,-1.5151,0;;-7.8186,-1.5589,0;-6.9484,-3.071,0;-3.4719,-1.0363,0;-1.7409,-.02,0;-5.2053,-3.0637,0;-5.2121,-1.0495,0;-.8946,1.4927,0;-1.7098,-3.0393,0;-.8388,-2.527,0;.8602,.51,0;-5.2027,-4.0637,0;-5.2174,-.0495,0;-.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;-.5741,-4.3707,0;.1437,-2.3408,0;-3.4541,-3.5572,0;-6.9521,-.5555,0;.4451,-1.2509,0;-8.2533,-2.8174,0;-2.0281,-3.4249,0;-.6629,-2.995,0;.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;-1.7743,2.4807,0;-.7413,-4.8419,0;.47,-2.7197,0;
Duplicates	ChEBI723
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI723.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI723.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI723.sdf