CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9199 (4160)

Formula C₃₀H₃₆O₄

MW 460.61

InChIKey IORSRBKNYXPSDO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 7.3304

PSA 66.76

MR 140.708

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.1307

PM7_Total_Energy_ev -5352.20989

PM7_Electronic_Energy_ev -52954.3868

PM7_Dipole_Debye 3.97886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 478.89

PM7_COSMO_Volue_cubic_ang 610.66

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 2.60040011627907

OPENEYE_Name (2~{S})-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chroman-4-one

SMILES c1cc(c(c2c1C(=O)CC(O2)c3cc(c(c(c3)CC=C(C)C)O)CC=C(C)C)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O)C

InChI 1/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3

InChI_3D 1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1

AuxInfo 1/0/N:22,23,24,25,26,27,14,15,16,28,29,30,1,2,3,4,20,17,18,19,7,8,6,9,5,11,13,21,12,10,33,31,34,32/E:(1,2,3,4)(5,6)(7,8)(10,11)(15,16)(18,19)(21,22)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;s3;d4;;d5s9;s2d9;d7s8;s5;;;;d14;d15;d16;s13;s6s20;s17;s17;s18;s18;s19;s19;s7s14;s8s15;s9s16;d13;s10s21;s11;s12;s1;s2;s3;s4;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;s33;s34;/rC:.868,-.4978,0;;3.179,2.7081,0;4.8077,2.1103,0;1.736,-.0012,0;3.8219,1.9422,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;4.5146,3.8295,0;2.6026,-.5032,0;1.7571,5.7579,0;7.1256,3.3902,0;.8673,3.5138,0;2.0988,6.6977,0;7.7641,2.6205,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;3.0836,6.8716,0;1.4558,7.4636,0;8.7498,2.7886,0;7.4168,1.6828,0;.0007,5.0135,0;-.8648,3.5132,0;2.4001,4.992,0;6.1398,3.2221,0;.8676,2.5138,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;4.8591,4.7683,0;.8677,-.9978,0;-.4327,-.2506,0;2.6865,2.6219,0;5.1275,1.726,0;1.2647,5.6709,0;7.2993,3.8591,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.1705,6.3792,0;2.9966,7.364,0;3.576,6.9586,0;1.8388,7.7851,0;1.0729,7.1421,0;1.1343,7.8465,0;8.6658,3.2815,0;8.8339,2.2957,0;9.2427,2.8727,0;7.8856,1.5091,0;6.9479,1.8564,0;7.2431,1.2139,0;.5007,5.0137,0;-.4993,5.0133,0;.0006,5.5135,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.6146,3.0803,0;2.0171,4.6705,0;2.783,5.3135,0;6.0558,3.715,0;6.2239,2.7292,0;1.3676,2.514,0;.3676,2.5136,0;-1.2998,1.2518,0;4.5388,5.1521,0;

Duplicates ChEBI9199

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9199.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9199.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9199.sdf

Formula	C₃₀H₃₆O₄
MW	460.61
InChIKey	IORSRBKNYXPSDO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	7.3304
PSA	66.76
MR	140.708
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.1307
PM7_Total_Energy_ev	-5352.20989
PM7_Electronic_Energy_ev	-52954.3868
PM7_Dipole_Debye	3.97886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	478.89
PM7_COSMO_Volue_cubic_ang	610.66
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	2.60040011627907
OPENEYE_Name	(2~{S})-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chroman-4-one
SMILES	c1cc(c(c2c1C(=O)CC(O2)c3cc(c(c(c3)CC=C(C)C)O)CC=C(C)C)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O)C
InChI	1/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3
InChI_3D	1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1
AuxInfo	1/0/N:22,23,24,25,26,27,14,15,16,28,29,30,1,2,3,4,20,17,18,19,7,8,6,9,5,11,13,21,12,10,33,31,34,32/E:(1,2,3,4)(5,6)(7,8)(10,11)(15,16)(18,19)(21,22)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;s3;d4;;d5s9;s2d9;d7s8;s5;;;;d14;d15;d16;s13;s6s20;s17;s17;s18;s18;s19;s19;s7s14;s8s15;s9s16;d13;s10s21;s11;s12;s1;s2;s3;s4;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;s33;s34;/rC:.868,-.4978,0;;3.179,2.7081,0;4.8077,2.1103,0;1.736,-.0012,0;3.8219,1.9422,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;1.7374,1.0057,0;0,1.0057,0;4.5146,3.8295,0;2.6026,-.5032,0;1.7571,5.7579,0;7.1256,3.3902,0;.8673,3.5138,0;2.0988,6.6977,0;7.7641,2.6205,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;3.0836,6.8716,0;1.4558,7.4636,0;8.7498,2.7886,0;7.4168,1.6828,0;.0007,5.0135,0;-.8648,3.5132,0;2.4001,4.992,0;6.1398,3.2221,0;.8676,2.5138,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;4.8591,4.7683,0;.8677,-.9978,0;-.4327,-.2506,0;2.6865,2.6219,0;5.1275,1.726,0;1.2647,5.6709,0;7.2993,3.8591,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.1705,6.3792,0;2.9966,7.364,0;3.576,6.9586,0;1.8388,7.7851,0;1.0729,7.1421,0;1.1343,7.8465,0;8.6658,3.2815,0;8.8339,2.2957,0;9.2427,2.8727,0;7.8856,1.5091,0;6.9479,1.8564,0;7.2431,1.2139,0;.5007,5.0137,0;-.4993,5.0133,0;.0006,5.5135,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.6146,3.0803,0;2.0171,4.6705,0;2.783,5.3135,0;6.0558,3.715,0;6.2239,2.7292,0;1.3676,2.514,0;.3676,2.5136,0;-1.2998,1.2518,0;4.5388,5.1521,0;
Duplicates	ChEBI9199
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9199.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9199.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9199.sdf