CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186455_t0 (100983)

Formula C₃₀H₃₈O₄

MW 462.63

InChIKey LFFGARMIFWEHDF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 7.4505

PSA 74.6

MR 140.769

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.90952

PM7_Total_Energy_ev -5379.00255

PM7_Electronic_Energy_ev -54604.3285

PM7_Dipole_Debye 5.0763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 474.23

PM7_COSMO_Volue_cubic_ang 626.98

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 8.504

PM7_Global_Hardness_ev 4.252

PM7_Global_Softness_ev 0.23518344308560676

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -1.063

PM7_Electrophilicity_ev 2.8708232596425214

OPENEYE_Name 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one

SMILES c1ccc(cc1)CCC(=O)C2=C(C(=C(C(C2=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O

Canonical_SMILES CC(=CCC1=C(O)C(C(=O)C(=C1O)C(=O)CCc1ccccc1)(CC=C(C)C)CC=C(C)C)C

InChI 1/C30H38O4/c1-20(2)12-14-24-27(32)26(25(31)15-13-23-10-8-7-9-11-23)29(34)30(28(24)33,18-16-21(3)4)19-17-22(5)6/h7-12,16-17,32-33H,13-15,18-19H2,1-6H3

InChI_3D 1S/C30H38O4/c1-20(2)12-14-24-27(32)26(25(31)15-13-23-10-8-7-9-11-23)29(34)30(28(24)33,18-16-21(3)4)19-17-22(5)6/h7-12,16-17,32-33H,13-15,18-19H2,1-6H3

AuxInfo 1/0/N:20,21,22,23,24,25,1,2,3,4,5,12,26,27,30,13,14,28,29,16,17,18,6,8,15,7,9,10,11,19,32,33,34,31/E:(1,2)(3,4,5,6)(8,9)(10,11)(16,17)(18,19)(21,22)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;;;;s7;d12;d13;d14;s10s11;s16;s16;s17;s17;s18;s18;s6;s8s12;s13s19;s14s19;s15s26;d11;d15;s9;s10;s1;s2;s3;s4;s5;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,5.5104,0;2.6012,5.5105,0;1.7306,5.0079,0;2.6071,6.5156,0;.8631,6.5104,0;4.3302,4.5054,0;3.493,9.1266,0;-.0382,9.1162,0;0,5.0104,0;4.3273,3.5054,0;3.1473,10.0649,0;-1.0226,8.9406,0;1.7337,7.013,0;5.1918,3.0028,0;3.4598,3.0079,0;3.7871,10.8335,0;2.1618,10.2347,0;-1.6669,9.7054,0;-1.3628,8.0002,0;0,3.0104,0;3.4657,5.0079,0;2.8532,8.358,0;.6061,8.3514,0;0,4.0104,0;-.0036,7.0092,0;-.866,5.5104,0;1.7292,4.0079,0;3.4731,7.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.764,4.7541,0;3.9858,9.0417,0;.1319,9.5864,0;5.4431,3.4351,0;4.9406,2.5705,0;5.6241,2.7515,0;3.7085,2.5742,0;3.2111,3.4417,0;3.026,2.7592,0;4.1714,10.5136,0;3.4028,11.1534,0;4.107,11.2178,0;2.2467,10.7274,0;2.0769,9.742,0;1.6691,10.3196,0;-1.2845,10.0275,0;-2.0493,9.3832,0;-1.9891,10.0878,0;-1.833,8.1703,0;-.8926,7.8301,0;-1.5329,7.53,0;-.5,3.0104,0;.5,3.0104,0;3.717,5.4402,0;3.2144,4.5756,0;2.469,8.6779,0;3.2375,8.0381,0;.2237,8.0292,0;.9885,8.6735,0;.5,4.0104,0;-.5,4.0104,0;2.1618,3.7572,0;3.9061,6.7656,0;

Duplicates ChEBI186455_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186455_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186455_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186455_t0.sdf

Formula	C₃₀H₃₈O₄
MW	462.63
InChIKey	LFFGARMIFWEHDF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	7.4505
PSA	74.6
MR	140.769
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.90952
PM7_Total_Energy_ev	-5379.00255
PM7_Electronic_Energy_ev	-54604.3285
PM7_Dipole_Debye	5.0763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	474.23
PM7_COSMO_Volue_cubic_ang	626.98
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	8.504
PM7_Global_Hardness_ev	4.252
PM7_Global_Softness_ev	0.23518344308560676
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-1.063
PM7_Electrophilicity_ev	2.8708232596425214
OPENEYE_Name	3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
SMILES	c1ccc(cc1)CCC(=O)C2=C(C(=C(C(C2=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCC1=C(O)C(C(=O)C(=C1O)C(=O)CCc1ccccc1)(CC=C(C)C)CC=C(C)C)C
InChI	1/C30H38O4/c1-20(2)12-14-24-27(32)26(25(31)15-13-23-10-8-7-9-11-23)29(34)30(28(24)33,18-16-21(3)4)19-17-22(5)6/h7-12,16-17,32-33H,13-15,18-19H2,1-6H3
InChI_3D	1S/C30H38O4/c1-20(2)12-14-24-27(32)26(25(31)15-13-23-10-8-7-9-11-23)29(34)30(28(24)33,18-16-21(3)4)19-17-22(5)6/h7-12,16-17,32-33H,13-15,18-19H2,1-6H3
AuxInfo	1/0/N:20,21,22,23,24,25,1,2,3,4,5,12,26,27,30,13,14,28,29,16,17,18,6,8,15,7,9,10,11,19,32,33,34,31/E:(1,2)(3,4,5,6)(8,9)(10,11)(16,17)(18,19)(21,22)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;;;;s7;d12;d13;d14;s10s11;s16;s16;s17;s17;s18;s18;s6;s8s12;s13s19;s14s19;s15s26;d11;d15;s9;s10;s1;s2;s3;s4;s5;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,5.5104,0;2.6012,5.5105,0;1.7306,5.0079,0;2.6071,6.5156,0;.8631,6.5104,0;4.3302,4.5054,0;3.493,9.1266,0;-.0382,9.1162,0;0,5.0104,0;4.3273,3.5054,0;3.1473,10.0649,0;-1.0226,8.9406,0;1.7337,7.013,0;5.1918,3.0028,0;3.4598,3.0079,0;3.7871,10.8335,0;2.1618,10.2347,0;-1.6669,9.7054,0;-1.3628,8.0002,0;0,3.0104,0;3.4657,5.0079,0;2.8532,8.358,0;.6061,8.3514,0;0,4.0104,0;-.0036,7.0092,0;-.866,5.5104,0;1.7292,4.0079,0;3.4731,7.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.764,4.7541,0;3.9858,9.0417,0;.1319,9.5864,0;5.4431,3.4351,0;4.9406,2.5705,0;5.6241,2.7515,0;3.7085,2.5742,0;3.2111,3.4417,0;3.026,2.7592,0;4.1714,10.5136,0;3.4028,11.1534,0;4.107,11.2178,0;2.2467,10.7274,0;2.0769,9.742,0;1.6691,10.3196,0;-1.2845,10.0275,0;-2.0493,9.3832,0;-1.9891,10.0878,0;-1.833,8.1703,0;-.8926,7.8301,0;-1.5329,7.53,0;-.5,3.0104,0;.5,3.0104,0;3.717,5.4402,0;3.2144,4.5756,0;2.469,8.6779,0;3.2375,8.0381,0;.2237,8.0292,0;.9885,8.6735,0;.5,4.0104,0;-.5,4.0104,0;2.1618,3.7572,0;3.9061,6.7656,0;
Duplicates	ChEBI186455_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186455_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186455_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186455_t0.sdf