CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2512 (630)

Formula C₃₀H₁₈O₁₀

MW 538.47

InChIKey BACLASYRJRZXMY-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 -294.41062

PM7_Total_Energy_ev -6879.82851

PM7_Electronic_Energy_ev -61639.06127

PM7_Dipole_Debye 9.5785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 484.49

PM7_COSMO_Volue_cubic_ang 572.87

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -5.1635

PM7_Electronigativity_ev 5.1635

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 3.2984946492638874

OPENEYE_Name 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)c4c5c(c(cc4O)O)c(=O)cc(o5)c6ccc(cc6)O)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,26,25,9,13,14,19,20,23,22,30,29,21,27,28,17,16,15,12,11,24,18,35,36,39,38,32,31,37,40,33,34/E:(1,2)(3,4)(5,6)(7,8)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s11;s1d2;s3d4;;;d9s15;d11s16;s5d6;s7d8;s9d12;d10s11;s10d16;s12d15;;;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;-2.4033,2.6253,0;-4.1383,2.6182,0;5.2157,3.002,0;6.0797,1.4974,0;-2.4074,3.6305,0;-4.1424,3.6234,0;.868,1.5138,0;-2.3886,-2.3874,0;-1.5143,-.8772,0;;4.3446,1.5014,0;-3.2687,2.1243,0;1.736,-.0012,0;-3.2603,-.8861,0;1.7374,1.0057,0;-2.3899,-.3799,0;6.088,2.5025,0;-3.277,4.1346,0;0,1.0057,0;-1.5185,-1.883,0;-3.2546,-1.8861,0;.868,-.4978,0;3.4761,-.0036,0;-4.1351,.6181,0;3.4774,1.0034,0;-3.2646,1.1243,0;2.6026,-.5032,0;-4.1292,-.3882,0;2.5998,-1.5032,0;-4.993,-.8921,0;2.6052,1.5109,0;-2.3881,.6243,0;6.9552,3.0005,0;-3.2812,5.1346,0;-.8675,1.5031,0;-.6531,-2.384,0;-4.1194,-2.3881,0;.8675,-1.4978,0;3.9112,2.7518,0;5.2061,.4968,0;-1.9696,2.3765,0;-4.5699,2.3658,0;5.2154,3.502,0;6.5114,1.2451,0;-1.9747,3.881,0;-4.5772,3.8703,0;.8678,2.0138,0;-2.3884,-2.8874,0;3.9084,-.2548,0;-4.5693,.8661,0;6.9563,3.5005,0;-2.8492,5.3864,0;-.869,2.0031,0;-.6537,-2.884,0;-4.553,-2.1391,0;1.3004,-1.748,0;

Duplicates ChEBI2512

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2512.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2512.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2512.sdf

Formula	C₃₀H₁₈O₁₀
MW	538.47
InChIKey	BACLASYRJRZXMY-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	-294.41062
PM7_Total_Energy_ev	-6879.82851
PM7_Electronic_Energy_ev	-61639.06127
PM7_Dipole_Debye	9.5785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	484.49
PM7_COSMO_Volue_cubic_ang	572.87
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-5.1635
PM7_Electronigativity_ev	5.1635
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	3.2984946492638874
OPENEYE_Name	8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)c4c5c(c(cc4O)O)c(=O)cc(o5)c6ccc(cc6)O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O
InChI	1/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H
InChI_3D	1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,26,25,9,13,14,19,20,23,22,30,29,21,27,28,17,16,15,12,11,24,18,35,36,39,38,32,31,37,40,33,34/E:(1,2)(3,4)(5,6)(7,8)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s11;s1d2;s3d4;;;d9s15;d11s16;s5d6;s7d8;s9d12;d10s11;s10d16;s12d15;;;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;-2.4033,2.6253,0;-4.1383,2.6182,0;5.2157,3.002,0;6.0797,1.4974,0;-2.4074,3.6305,0;-4.1424,3.6234,0;.868,1.5138,0;-2.3886,-2.3874,0;-1.5143,-.8772,0;;4.3446,1.5014,0;-3.2687,2.1243,0;1.736,-.0012,0;-3.2603,-.8861,0;1.7374,1.0057,0;-2.3899,-.3799,0;6.088,2.5025,0;-3.277,4.1346,0;0,1.0057,0;-1.5185,-1.883,0;-3.2546,-1.8861,0;.868,-.4978,0;3.4761,-.0036,0;-4.1351,.6181,0;3.4774,1.0034,0;-3.2646,1.1243,0;2.6026,-.5032,0;-4.1292,-.3882,0;2.5998,-1.5032,0;-4.993,-.8921,0;2.6052,1.5109,0;-2.3881,.6243,0;6.9552,3.0005,0;-3.2812,5.1346,0;-.8675,1.5031,0;-.6531,-2.384,0;-4.1194,-2.3881,0;.8675,-1.4978,0;3.9112,2.7518,0;5.2061,.4968,0;-1.9696,2.3765,0;-4.5699,2.3658,0;5.2154,3.502,0;6.5114,1.2451,0;-1.9747,3.881,0;-4.5772,3.8703,0;.8678,2.0138,0;-2.3884,-2.8874,0;3.9084,-.2548,0;-4.5693,.8661,0;6.9563,3.5005,0;-2.8492,5.3864,0;-.869,2.0031,0;-.6537,-2.884,0;-4.553,-2.1391,0;1.3004,-1.748,0;
Duplicates	ChEBI2512
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2512.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2512.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2512.sdf