CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3960 (1604)

Formula C₃₀H₁₈O₁₀

MW 538.47

InChIKey LADPNODMUXOPRG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 1.55

logP 5.134

PSA 181.8

MR 146.972

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.57813

PM7_Total_Energy_ev -6879.87169

PM7_Electronic_Energy_ev -64657.39309

PM7_Dipole_Debye 1.61298

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 457.56

PM7_COSMO_Volue_cubic_ang 574.51

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -5.1885

PM7_Electronigativity_ev 5.1885

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 3.289812079921789

OPENEYE_Name 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4c5c(c(cc4O)O)c(=O)cc(o5)c6ccc(cc6)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O

InChI 1/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H

InChI_3D 1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,25,26,13,14,19,20,23,24,21,22,29,30,27,28,15,16,11,12,17,18,35,36,39,40,37,38,31,32,33,34/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s11;s1d2;s3d4;;;d11s15;d12s16;s5d6;s7d8;d9s11;d10s12;s9d15;s10d16;;;s13d25;s14d26;s15s25;s16s26;d29;d30;s17s27;s18s28;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s35;s36;s37;s38;s39;s40;/rC:4.344,2.5014,0;5.208,.9968,0;-2.6086,2.2762,0;-3.4726,3.7808,0;5.2157,3.002,0;6.0797,1.4974,0;-3.4803,1.7756,0;-4.3443,3.2802,0;;1.7354,4.7776,0;.868,1.5138,0;.8674,3.2638,0;4.3446,1.5014,0;-2.6092,3.2762,0;1.736,-.0012,0;-.0006,4.7788,0;1.7374,1.0057,0;-.002,3.7719,0;6.088,2.5025,0;-4.3526,2.2751,0;0,1.0057,0;1.7354,3.7719,0;.868,-.4978,0;.8674,5.2754,0;3.4761,-.0036,0;-1.7407,4.7812,0;3.4774,1.0034,0;-1.742,3.7742,0;2.6026,-.5032,0;-.8672,5.2808,0;2.5998,-1.5032,0;-.8645,6.2808,0;2.6052,1.5109,0;-.8698,3.2667,0;6.9552,3.0005,0;-5.2198,1.7771,0;-.8675,1.5031,0;2.6029,3.2745,0;.8675,-1.4978,0;.8679,6.2754,0;3.9112,2.7518,0;5.2061,.4968,0;-2.1758,2.0258,0;-3.4707,4.2808,0;5.2154,3.502,0;6.5114,1.2451,0;-3.48,1.2756,0;-4.776,3.5325,0;-.4327,-.2506,0;2.168,5.0282,0;3.9084,-.2548,0;-2.1731,5.0324,0;6.9563,3.5005,0;-5.221,1.2771,0;-1.2998,1.2518,0;3.0352,3.5258,0;1.3004,-1.748,0;.435,6.5256,0;

Duplicates ChEBI3960

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3960.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3960.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3960.sdf

Formula	C₃₀H₁₈O₁₀
MW	538.47
InChIKey	LADPNODMUXOPRG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	1.55
logP	5.134
PSA	181.8
MR	146.972
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.57813
PM7_Total_Energy_ev	-6879.87169
PM7_Electronic_Energy_ev	-64657.39309
PM7_Dipole_Debye	1.61298
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	457.56
PM7_COSMO_Volue_cubic_ang	574.51
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-5.1885
PM7_Electronigativity_ev	5.1885
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	3.289812079921789
OPENEYE_Name	8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4c5c(c(cc4O)O)c(=O)cc(o5)c6ccc(cc6)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O
InChI	1/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H
InChI_3D	1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,25,26,13,14,19,20,23,24,21,22,29,30,27,28,15,16,11,12,17,18,35,36,39,40,37,38,31,32,33,34/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s11;s1d2;s3d4;;;d11s15;d12s16;s5d6;s7d8;d9s11;d10s12;s9d15;s10d16;;;s13d25;s14d26;s15s25;s16s26;d29;d30;s17s27;s18s28;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s35;s36;s37;s38;s39;s40;/rC:4.344,2.5014,0;5.208,.9968,0;-2.6086,2.2762,0;-3.4726,3.7808,0;5.2157,3.002,0;6.0797,1.4974,0;-3.4803,1.7756,0;-4.3443,3.2802,0;;1.7354,4.7776,0;.868,1.5138,0;.8674,3.2638,0;4.3446,1.5014,0;-2.6092,3.2762,0;1.736,-.0012,0;-.0006,4.7788,0;1.7374,1.0057,0;-.002,3.7719,0;6.088,2.5025,0;-4.3526,2.2751,0;0,1.0057,0;1.7354,3.7719,0;.868,-.4978,0;.8674,5.2754,0;3.4761,-.0036,0;-1.7407,4.7812,0;3.4774,1.0034,0;-1.742,3.7742,0;2.6026,-.5032,0;-.8672,5.2808,0;2.5998,-1.5032,0;-.8645,6.2808,0;2.6052,1.5109,0;-.8698,3.2667,0;6.9552,3.0005,0;-5.2198,1.7771,0;-.8675,1.5031,0;2.6029,3.2745,0;.8675,-1.4978,0;.8679,6.2754,0;3.9112,2.7518,0;5.2061,.4968,0;-2.1758,2.0258,0;-3.4707,4.2808,0;5.2154,3.502,0;6.5114,1.2451,0;-3.48,1.2756,0;-4.776,3.5325,0;-.4327,-.2506,0;2.168,5.0282,0;3.9084,-.2548,0;-2.1731,5.0324,0;6.9563,3.5005,0;-5.221,1.2771,0;-1.2998,1.2518,0;3.0352,3.5258,0;1.3004,-1.748,0;.435,6.5256,0;
Duplicates	ChEBI3960
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3960.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3960.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3960.sdf