CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194123 (107444)

Formula C₃₂H₂₂O₁₂

MW 598.52

InChIKey NEIVLPWQGIRUHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.71

logP 5.1512

PSA 200.26

MR 159.956

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.6649

PM7_Total_Energy_ev -7769.20287

PM7_Electronic_Energy_ev -79040.26212

PM7_Dipole_Debye 0.3427

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 484.62

PM7_COSMO_Volue_cubic_ang 649.19

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -5.156

PM7_Electronigativity_ev 5.156

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 3.3414198089492206

OPENEYE_Name 8-[5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4c5c(c(cc4O)O)c(=O)cc(o5)c6ccc(c(c6)OC)O)OC)O

Canonical_SMILES COc1cc(ccc1O)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)OC)O)O

InChI 1/C32H22O12/c1-41-25-7-13(3-5-15(25)33)23-11-21(39)27-17(35)9-19(37)29(31(27)43-23)30-20(38)10-18(36)28-22(40)12-24(44-32(28)30)14-4-6-16(34)26(8-14)42-2/h3-12,33-38H,1-2H3

InChI_3D 1S/C32H22O12/c1-41-25-7-13(3-5-15(25)33)23-11-21(39)27-17(35)9-19(37)29(31(27)43-23)30-20(38)10-18(36)28-22(40)12-24(44-32(28)30)14-4-6-16(34)26(8-14)42-2/h3-12,33-38H,1-2H3

AuxInfo 1/0/N:31,32,1,2,3,4,5,6,7,8,25,26,11,12,17,18,23,24,21,22,29,30,27,28,19,20,13,14,9,10,15,16,37,38,41,42,39,40,33,34,43,44,35,36/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)(41,42)(43,44)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s9;s1d5;s2d6;;;d9s13;d10s14;s3;s4;s5d17;s6d18;d7s9;d8s10;s7d13;s8d14;;;s11d25;s12d26;s13s25;s14s26;;;d29;d30;s15s27;s16s28;s17;s18;s21;s22;s23;s24;s19s31;s20s32;s1;s2;s3;s4;s5;s6;s7;s8;s25;s26;s31;s31;s31;s32;s32;s32;s37;s38;s39;s40;s41;s42;/rC:5.2102,1.0006,0;-3.4748,3.777,0;6.0796,1.4948,0;-4.3442,3.2828,0;4.3484,2.5066,0;-2.613,2.271,0;;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;6.0834,2.5,0;-4.348,2.2776,0;5.2178,3.011,0;-3.4824,1.7666,0;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;6.0895,4.5077,0;-4.3541,.2699,0;2.5998,-1.5032,0;-.8645,6.2808,0;2.6052,1.5109,0;-.8698,3.2667,0;6.9528,2.9942,0;-5.2174,1.7834,0;-.8675,1.5031,0;2.6029,3.2745,0;.8675,-1.4978,0;.8679,6.2754,0;5.2216,4.011,0;-3.4862,.7666,0;5.2083,.5006,0;-3.4729,4.277,0;6.5113,1.2425,0;-4.7759,3.5351,0;3.9156,2.7569,0;-2.1802,2.0207,0;-.4327,-.2506,0;2.168,5.0282,0;3.9084,-.2548,0;-2.1731,5.0324,0;6.3379,4.0737,0;5.8412,4.9416,0;6.5235,4.7561,0;-4.6025,.7039,0;-4.1058,-.164,0;-4.7881,.0215,0;7.3841,2.7412,0;-5.6487,2.0364,0;-1.2998,1.2518,0;3.0352,3.5258,0;1.3004,-1.748,0;.435,6.5256,0;

Duplicates ChEBI194123

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194123.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194123.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194123.sdf

Formula	C₃₂H₂₂O₁₂
MW	598.52
InChIKey	NEIVLPWQGIRUHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.71
logP	5.1512
PSA	200.26
MR	159.956
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.6649
PM7_Total_Energy_ev	-7769.20287
PM7_Electronic_Energy_ev	-79040.26212
PM7_Dipole_Debye	0.3427
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	484.62
PM7_COSMO_Volue_cubic_ang	649.19
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-5.156
PM7_Electronigativity_ev	5.156
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	3.3414198089492206
OPENEYE_Name	8-[5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4c5c(c(cc4O)O)c(=O)cc(o5)c6ccc(c(c6)OC)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)OC)O)O
InChI	1/C32H22O12/c1-41-25-7-13(3-5-15(25)33)23-11-21(39)27-17(35)9-19(37)29(31(27)43-23)30-20(38)10-18(36)28-22(40)12-24(44-32(28)30)14-4-6-16(34)26(8-14)42-2/h3-12,33-38H,1-2H3
InChI_3D	1S/C32H22O12/c1-41-25-7-13(3-5-15(25)33)23-11-21(39)27-17(35)9-19(37)29(31(27)43-23)30-20(38)10-18(36)28-22(40)12-24(44-32(28)30)14-4-6-16(34)26(8-14)42-2/h3-12,33-38H,1-2H3
AuxInfo	1/0/N:31,32,1,2,3,4,5,6,7,8,25,26,11,12,17,18,23,24,21,22,29,30,27,28,19,20,13,14,9,10,15,16,37,38,41,42,39,40,33,34,43,44,35,36/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)(41,42)(43,44)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s9;s1d5;s2d6;;;d9s13;d10s14;s3;s4;s5d17;s6d18;d7s9;d8s10;s7d13;s8d14;;;s11d25;s12d26;s13s25;s14s26;;;d29;d30;s15s27;s16s28;s17;s18;s21;s22;s23;s24;s19s31;s20s32;s1;s2;s3;s4;s5;s6;s7;s8;s25;s26;s31;s31;s31;s32;s32;s32;s37;s38;s39;s40;s41;s42;/rC:5.2102,1.0006,0;-3.4748,3.777,0;6.0796,1.4948,0;-4.3442,3.2828,0;4.3484,2.5066,0;-2.613,2.271,0;;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;6.0834,2.5,0;-4.348,2.2776,0;5.2178,3.011,0;-3.4824,1.7666,0;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;6.0895,4.5077,0;-4.3541,.2699,0;2.5998,-1.5032,0;-.8645,6.2808,0;2.6052,1.5109,0;-.8698,3.2667,0;6.9528,2.9942,0;-5.2174,1.7834,0;-.8675,1.5031,0;2.6029,3.2745,0;.8675,-1.4978,0;.8679,6.2754,0;5.2216,4.011,0;-3.4862,.7666,0;5.2083,.5006,0;-3.4729,4.277,0;6.5113,1.2425,0;-4.7759,3.5351,0;3.9156,2.7569,0;-2.1802,2.0207,0;-.4327,-.2506,0;2.168,5.0282,0;3.9084,-.2548,0;-2.1731,5.0324,0;6.3379,4.0737,0;5.8412,4.9416,0;6.5235,4.7561,0;-4.6025,.7039,0;-4.1058,-.164,0;-4.7881,.0215,0;7.3841,2.7412,0;-5.6487,2.0364,0;-1.2998,1.2518,0;3.0352,3.5258,0;1.3004,-1.748,0;.435,6.5256,0;
Duplicates	ChEBI194123
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194123.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194123.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194123.sdf