CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186846 (101333)

Formula C₂₅H₂₄O₇

MW 436.46

InChIKey PSJXCDCTKCAYCB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 4.9302

PSA 120.36

MR 123.736

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.4367

PM7_Total_Energy_ev -5460.44261

PM7_Electronic_Energy_ev -47972.39003

PM7_Dipole_Debye 3.09292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 410.28

PM7_COSMO_Volue_cubic_ang 501.73

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 7.641

PM7_Global_Hardness_ev 3.8205

PM7_Global_Softness_ev 0.261745844784714

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -0.955125

PM7_Electrophilicity_ev 3.0360780329799764

OPENEYE_Name 8-(1,1-dimethylallyl)-3,5,7-trihydroxy-2-(8-hydroxy-2,2-dimethyl-chromen-6-yl)chromen-4-one

SMILES c1c(cc(c2c1C=CC(O2)(C)C)O)c3c(c(=O)c4c(o3)c(c(cc4O)O)C(C=C)(C)C)O

Canonical_SMILES C=CC(c1c(O)cc(c2c1oc(c1cc(O)c3c(c1)C=CC(O3)(C)C)c(c2=O)O)O)(C)C

InChI 1/C25H24O7/c1-6-24(2,3)18-15(27)11-14(26)17-19(29)20(30)22(31-23(17)18)13-9-12-7-8-25(4,5)32-21(12)16(28)10-13/h6-11,26-28,30H,1H2,2-5H3

InChI_3D 1S/C25H24O7/c1-6-24(2,3)18-15(27)11-14(26)17-19(29)20(30)22(31-23(17)18)13-9-12-7-8-25(4,5)32-21(12)16(28)10-13/h6-11,26-28,30H,1H2,2-5H3

AuxInfo 1/0/N:18,23,24,21,22,19,13,14,1,2,3,5,4,11,12,10,6,7,16,17,8,15,9,25,20,30,31,29,26,32,27,28/E:(2,3)(4,5)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;;;d5;d6s7;d2s8;d3s6;s3d7;s5;d13;s4;s6;d15s16;;d18;s14;s20;s20;;;s7s19s23s24;d16;s9s15;s8s20;s10;s11;s12;s17;s1;s2;s3;s13;s14;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s30;s31;s32;/rC:.868,-.4978,0;0,1.0057,0;-4.3389,-1.5178,0;;1.736,-.0012,0;-2.6029,-1.5124,0;-3.4766,-.0007,0;1.7374,1.0057,0;-2.6053,-.5055,0;.868,1.5138,0;-3.469,-2.0123,0;-4.3427,-.5121,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;-1.7344,-2.0111,0;-.8628,-1.5082,0;-4.3561,3.2457,0;-3.488,2.7493,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-2.4839,1.7534,0;-4.4838,1.7451,0;-3.4838,1.7493,0;-1.7334,-3.0111,0;-1.7394,.0029,0;2.6052,1.5109,0;.8676,2.5138,0;-3.4657,-3.0123,0;-5.2121,-.018,0;.0038,-2.0073,0;.8677,-.9978,0;-.4338,1.2544,0;-4.7706,-1.77,0;2.6012,-1.0032,0;3.9084,-.2548,0;-4.3581,3.7457,0;-4.788,2.9939,0;-3.056,3.001,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-2.4818,1.2534,0;-2.4859,2.2534,0;-1.9839,1.7555,0;-4.4859,2.2451,0;-4.4818,1.2451,0;-4.9838,1.7431,0;.4345,2.7636,0;-3.0319,-3.2609,0;-5.6434,-.2709,0;.0043,-2.5073,0;

Duplicates ChEBI186846

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186846.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186846.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186846.sdf

Formula	C₂₅H₂₄O₇
MW	436.46
InChIKey	PSJXCDCTKCAYCB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	4.9302
PSA	120.36
MR	123.736
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.4367
PM7_Total_Energy_ev	-5460.44261
PM7_Electronic_Energy_ev	-47972.39003
PM7_Dipole_Debye	3.09292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	410.28
PM7_COSMO_Volue_cubic_ang	501.73
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	7.641
PM7_Global_Hardness_ev	3.8205
PM7_Global_Softness_ev	0.261745844784714
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-0.955125
PM7_Electrophilicity_ev	3.0360780329799764
OPENEYE_Name	8-(1,1-dimethylallyl)-3,5,7-trihydroxy-2-(8-hydroxy-2,2-dimethyl-chromen-6-yl)chromen-4-one
SMILES	c1c(cc(c2c1C=CC(O2)(C)C)O)c3c(c(=O)c4c(o3)c(c(cc4O)O)C(C=C)(C)C)O
Canonical_SMILES	C=CC(c1c(O)cc(c2c1oc(c1cc(O)c3c(c1)C=CC(O3)(C)C)c(c2=O)O)O)(C)C
InChI	1/C25H24O7/c1-6-24(2,3)18-15(27)11-14(26)17-19(29)20(30)22(31-23(17)18)13-9-12-7-8-25(4,5)32-21(12)16(28)10-13/h6-11,26-28,30H,1H2,2-5H3
InChI_3D	1S/C25H24O7/c1-6-24(2,3)18-15(27)11-14(26)17-19(29)20(30)22(31-23(17)18)13-9-12-7-8-25(4,5)32-21(12)16(28)10-13/h6-11,26-28,30H,1H2,2-5H3
AuxInfo	1/0/N:18,23,24,21,22,19,13,14,1,2,3,5,4,11,12,10,6,7,16,17,8,15,9,25,20,30,31,29,26,32,27,28/E:(2,3)(4,5)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;;;d5;d6s7;d2s8;d3s6;s3d7;s5;d13;s4;s6;d15s16;;d18;s14;s20;s20;;;s7s19s23s24;d16;s9s15;s8s20;s10;s11;s12;s17;s1;s2;s3;s13;s14;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s30;s31;s32;/rC:.868,-.4978,0;0,1.0057,0;-4.3389,-1.5178,0;;1.736,-.0012,0;-2.6029,-1.5124,0;-3.4766,-.0007,0;1.7374,1.0057,0;-2.6053,-.5055,0;.868,1.5138,0;-3.469,-2.0123,0;-4.3427,-.5121,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;-1.7344,-2.0111,0;-.8628,-1.5082,0;-4.3561,3.2457,0;-3.488,2.7493,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-2.4839,1.7534,0;-4.4838,1.7451,0;-3.4838,1.7493,0;-1.7334,-3.0111,0;-1.7394,.0029,0;2.6052,1.5109,0;.8676,2.5138,0;-3.4657,-3.0123,0;-5.2121,-.018,0;.0038,-2.0073,0;.8677,-.9978,0;-.4338,1.2544,0;-4.7706,-1.77,0;2.6012,-1.0032,0;3.9084,-.2548,0;-4.3581,3.7457,0;-4.788,2.9939,0;-3.056,3.001,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-2.4818,1.2534,0;-2.4859,2.2534,0;-1.9839,1.7555,0;-4.4859,2.2451,0;-4.4818,1.2451,0;-4.9838,1.7431,0;.4345,2.7636,0;-3.0319,-3.2609,0;-5.6434,-.2709,0;.0043,-2.5073,0;
Duplicates	ChEBI186846
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186846.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186846.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186846.sdf