CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184777_s0 (99473)

Formula C₃₁H₃₈O₇

MW 522.64

InChIKey GVIHRMQHJHVHCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

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 1

XLogP3 0

XLogP 2.88

logP 6.8239

PSA 116.45

MR 151.087

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.32796

PM7_Total_Energy_ev -6387.81385

PM7_Electronic_Energy_ev -65849.87735

PM7_Dipole_Debye 8.97382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 515.31

PM7_COSMO_Volue_cubic_ang 657.43

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 2.48043125748503

OPENEYE_Name (2~{S})-2-(2,6-dihydroxy-4-methoxy-phenyl)-5,7-dihydroxy-8-[(2~{R})-2-isopropenyl-5-methyl-hex-4-enyl]-6-(3-methylbut-2-enyl)chroman-4-one

SMILES c1c(cc(c(c1O)C2CC(=O)c3c(c(c(c(c3O)CC=C(C)C)O)CC(C(=C)C)CC=C(C)C)O2)O)OC

Canonical_SMILES COc1cc(O)c(c(c1)O)[C@@H]1CC(=O)c2c(O1)c(C[C@H](C(=C)C)CC=C(C)C)c(c(c2O)CC=C(C)C)O

InChI 1/C31H38O7/c1-16(2)8-10-19(18(5)6)12-22-29(35)21(11-9-17(3)4)30(36)28-25(34)15-26(38-31(22)28)27-23(32)13-20(37-7)14-24(27)33/h8-9,13-14,19,26,32-33,35-36H,5,10-12,15H2,1-4,6-7H3

InChI_3D 1S/C31H38O7/c1-16(2)8-10-19(18(5)6)12-22-29(35)21(11-9-17(3)4)30(36)28-25(34)15-26(38-31(22)28)27-23(32)13-20(37-7)14-24(27)33/h8-9,13-14,19,26,32-33,35-36H,5,10-12,15H2,1-4,6-7H3/t19-,26+/m1/s1

AuxInfo 1/0/N:25,26,23,24,14,22,27,16,15,30,28,29,1,2,20,19,18,17,31,8,6,5,9,10,13,21,4,3,12,11,7,34,35,32,37,36,38,33/E:(1,2)(3,4)(13,14)(23,24)(32,33)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d3s5;d1s2;s1d4;d2s4;s3d6;d5s6;s3;;;;d14;d15;d16;s13;s4s20;s17;s18;s18;s19;s19;;s6s15;s5;s16;s17s29s30;d13;s7s21;s9;s10;s11;s12;s8s27;s1;s2;s14;s14;s15;s16;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s35;s36;s37;/rC:5.4158,3.754,0;3.7887,4.3566,0;1.736,-.0012,0;4.0803,2.6463,0;.868,1.5138,0;;1.7374,1.0057,0;4.7796,4.5255,0;5.0712,2.8152,0;3.434,3.4161,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;-.6333,5.1293,0;-1.7306,-1.0025,0;.8663,6.2638,0;-.133,4.2634,0;-2.5974,-.5038,0;1.7322,6.7641,0;3.4761,-.0036,0;3.4774,1.0034,0;-.6327,3.3972,0;-3.4627,-1.005,0;-2.5988,.4962,0;2.5984,6.2644,0;1.7318,7.7641,0;6.1143,5.6294,0;-.8653,-.5013,0;.8674,3.2638,0;.8667,5.2638,0;.867,4.2638,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.7108,2.0465,0;2.4483,3.248,0;.8675,-1.4978,0;-.8675,1.5031,0;5.1283,5.4628,0;5.9087,3.8381,0;3.4706,4.7423,0;-.3834,5.5624,0;-1.1333,5.1291,0;-1.7299,-1.5025,0;.4332,6.5136,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.0658,3.6471,0;-.1996,3.1474,0;-.8825,2.9641,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;2.3485,5.8313,0;2.8482,6.6975,0;3.0315,6.0146,0;2.2318,7.7643,0;1.2318,7.7639,0;1.7317,8.2641,0;6.1976,5.1364,0;6.0309,6.1225,0;6.6073,5.7128,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.3674,3.264,0;.3674,3.2636,0;.3667,5.2636,0;1.3667,5.264,0;1.367,4.264,0;5.5378,1.5774,0;2.2746,2.7791,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI184777_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184777_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184777_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184777_s0.sdf

Formula	C₃₁H₃₈O₇
MW	522.64
InChIKey	GVIHRMQHJHVHCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
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	1
XLogP3	0
XLogP	2.88
logP	6.8239
PSA	116.45
MR	151.087
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.32796
PM7_Total_Energy_ev	-6387.81385
PM7_Electronic_Energy_ev	-65849.87735
PM7_Dipole_Debye	8.97382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	515.31
PM7_COSMO_Volue_cubic_ang	657.43
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	2.48043125748503
OPENEYE_Name	(2~{S})-2-(2,6-dihydroxy-4-methoxy-phenyl)-5,7-dihydroxy-8-[(2~{R})-2-isopropenyl-5-methyl-hex-4-enyl]-6-(3-methylbut-2-enyl)chroman-4-one
SMILES	c1c(cc(c(c1O)C2CC(=O)c3c(c(c(c(c3O)CC=C(C)C)O)CC(C(=C)C)CC=C(C)C)O2)O)OC
Canonical_SMILES	COc1cc(O)c(c(c1)O)[C@@H]1CC(=O)c2c(O1)c(C[C@H](C(=C)C)CC=C(C)C)c(c(c2O)CC=C(C)C)O
InChI	1/C31H38O7/c1-16(2)8-10-19(18(5)6)12-22-29(35)21(11-9-17(3)4)30(36)28-25(34)15-26(38-31(22)28)27-23(32)13-20(37-7)14-24(27)33/h8-9,13-14,19,26,32-33,35-36H,5,10-12,15H2,1-4,6-7H3
InChI_3D	1S/C31H38O7/c1-16(2)8-10-19(18(5)6)12-22-29(35)21(11-9-17(3)4)30(36)28-25(34)15-26(38-31(22)28)27-23(32)13-20(37-7)14-24(27)33/h8-9,13-14,19,26,32-33,35-36H,5,10-12,15H2,1-4,6-7H3/t19-,26+/m1/s1
AuxInfo	1/0/N:25,26,23,24,14,22,27,16,15,30,28,29,1,2,20,19,18,17,31,8,6,5,9,10,13,21,4,3,12,11,7,34,35,32,37,36,38,33/E:(1,2)(3,4)(13,14)(23,24)(32,33)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d3s5;d1s2;s1d4;d2s4;s3d6;d5s6;s3;;;;d14;d15;d16;s13;s4s20;s17;s18;s18;s19;s19;;s6s15;s5;s16;s17s29s30;d13;s7s21;s9;s10;s11;s12;s8s27;s1;s2;s14;s14;s15;s16;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s35;s36;s37;/rC:5.4158,3.754,0;3.7887,4.3566,0;1.736,-.0012,0;4.0803,2.6463,0;.868,1.5138,0;;1.7374,1.0057,0;4.7796,4.5255,0;5.0712,2.8152,0;3.434,3.4161,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;-.6333,5.1293,0;-1.7306,-1.0025,0;.8663,6.2638,0;-.133,4.2634,0;-2.5974,-.5038,0;1.7322,6.7641,0;3.4761,-.0036,0;3.4774,1.0034,0;-.6327,3.3972,0;-3.4627,-1.005,0;-2.5988,.4962,0;2.5984,6.2644,0;1.7318,7.7641,0;6.1143,5.6294,0;-.8653,-.5013,0;.8674,3.2638,0;.8667,5.2638,0;.867,4.2638,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.7108,2.0465,0;2.4483,3.248,0;.8675,-1.4978,0;-.8675,1.5031,0;5.1283,5.4628,0;5.9087,3.8381,0;3.4706,4.7423,0;-.3834,5.5624,0;-1.1333,5.1291,0;-1.7299,-1.5025,0;.4332,6.5136,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.0658,3.6471,0;-.1996,3.1474,0;-.8825,2.9641,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;2.3485,5.8313,0;2.8482,6.6975,0;3.0315,6.0146,0;2.2318,7.7643,0;1.2318,7.7639,0;1.7317,8.2641,0;6.1976,5.1364,0;6.0309,6.1225,0;6.6073,5.7128,0;-.6147,-.9339,0;-1.1159,-.0686,0;1.3674,3.264,0;.3674,3.2636,0;.3667,5.2636,0;1.3667,5.264,0;1.367,4.264,0;5.5378,1.5774,0;2.2746,2.7791,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI184777_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184777_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184777_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184777_s0.sdf