CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186455_t1 (100984)

Formula C₃₀H₃₇O₄

MW 461.62

InChIKey BYQQLADTXMHTIZ-YXALOJIPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 6.8237

PSA 71.44

MR 139.871

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.60069

PM7_Total_Energy_ev -5367.82616

PM7_Electronic_Energy_ev -54032.73475

PM7_Dipole_Debye 4.37567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.996

PM7_LUMO_Energy_ev 2.47

PM7_COSMO_Area_square_ang 470.86

PM7_COSMO_Volue_cubic_ang 625.48

PM7_Electron_Affinity_ev -2.47

PM7_Ionization_Energy_ev 4.996

PM7_Energy_Gap_ev 7.466

PM7_Global_Hardness_ev 3.733

PM7_Global_Softness_ev 0.2678810608090008

PM7_Chemical_Potential_ev -1.263

PM7_Electronigativity_ev 1.263

PM7_Back_Donation_Energy_ev -0.93325

PM7_Electrophilicity_ev 0.2136577819448165

OPENEYE_Name (6~{S})-4,4,6-tris(3-methylbut-2-enyl)-3,5-dioxo-2-(3-phenylpropanoyl)cyclohexen-1-olate

SMILES c1ccc(cc1)CCC(=O)C2=C(C(C(=O)C(C2=O)(CC=C(C)C)CC=C(C)C)CC=C(C)C)[O-]

Canonical_SMILES CC(=CC[C@H]1C(=C(C(=O)CCc2ccccc2)C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)O)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/h7-12,16-17,24,32H,13-15,18-19H2,1-6H3/p-1/fC30H37O4/h32h/q-1

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/h7-12,16-17,24,32H,13-15,18-19H2,1-6H3/t24-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s8;s7;;;;s7;d12;d13;d14;s10s11;s16;s16;s17;s17;s18;s18;s6;s8s12;s13s19;s14s19;s15s26;d11;d15;s9;d10;s1;s2;s3;s4;s5;s8;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;/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;3.5366,2.9245,0;3.493,9.1266,0;-.0382,9.1162,0;0,5.0104,0;4.5211,2.7489,0;3.1473,10.0649,0;-1.0226,8.9406,0;1.7337,7.013,0;4.8613,1.8085,0;5.1654,3.5137,0;3.7871,10.8335,0;2.1618,10.2347,0;-1.6669,9.7054,0;-1.3628,8.0002,0;0,3.0104,0;3.1965,3.8648,0;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;3.0939,5.5954,0;3.2145,2.5421,0;3.9858,9.0417,0;.1319,9.5864,0;4.3911,1.6384,0;5.3314,1.9786,0;5.0313,1.3383,0;5.5478,3.1915,0;4.783,3.8358,0;5.4875,3.8961,0;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;2.7263,3.6948,0;3.6666,4.0349,0;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;

Duplicates ChEBI186455_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186455_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186455_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186455_t1.sdf

Formula	C₃₀H₃₇O₄
MW	461.62
InChIKey	BYQQLADTXMHTIZ-YXALOJIPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	6.8237
PSA	71.44
MR	139.871
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.60069
PM7_Total_Energy_ev	-5367.82616
PM7_Electronic_Energy_ev	-54032.73475
PM7_Dipole_Debye	4.37567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.996
PM7_LUMO_Energy_ev	2.47
PM7_COSMO_Area_square_ang	470.86
PM7_COSMO_Volue_cubic_ang	625.48
PM7_Electron_Affinity_ev	-2.47
PM7_Ionization_Energy_ev	4.996
PM7_Energy_Gap_ev	7.466
PM7_Global_Hardness_ev	3.733
PM7_Global_Softness_ev	0.2678810608090008
PM7_Chemical_Potential_ev	-1.263
PM7_Electronigativity_ev	1.263
PM7_Back_Donation_Energy_ev	-0.93325
PM7_Electrophilicity_ev	0.2136577819448165
OPENEYE_Name	(6~{S})-4,4,6-tris(3-methylbut-2-enyl)-3,5-dioxo-2-(3-phenylpropanoyl)cyclohexen-1-olate
SMILES	c1ccc(cc1)CCC(=O)C2=C(C(C(=O)C(C2=O)(CC=C(C)C)CC=C(C)C)CC=C(C)C)[O-]
Canonical_SMILES	CC(=CC[C@H]1C(=C(C(=O)CCc2ccccc2)C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)O)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/h7-12,16-17,24,32H,13-15,18-19H2,1-6H3/p-1/fC30H37O4/h32h/q-1
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/h7-12,16-17,24,32H,13-15,18-19H2,1-6H3/t24-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;s8;s7;;;;s7;d12;d13;d14;s10s11;s16;s16;s17;s17;s18;s18;s6;s8s12;s13s19;s14s19;s15s26;d11;d15;s9;d10;s1;s2;s3;s4;s5;s8;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;/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;3.5366,2.9245,0;3.493,9.1266,0;-.0382,9.1162,0;0,5.0104,0;4.5211,2.7489,0;3.1473,10.0649,0;-1.0226,8.9406,0;1.7337,7.013,0;4.8613,1.8085,0;5.1654,3.5137,0;3.7871,10.8335,0;2.1618,10.2347,0;-1.6669,9.7054,0;-1.3628,8.0002,0;0,3.0104,0;3.1965,3.8648,0;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;3.0939,5.5954,0;3.2145,2.5421,0;3.9858,9.0417,0;.1319,9.5864,0;4.3911,1.6384,0;5.3314,1.9786,0;5.0313,1.3383,0;5.5478,3.1915,0;4.783,3.8358,0;5.4875,3.8961,0;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;2.7263,3.6948,0;3.6666,4.0349,0;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;
Duplicates	ChEBI186455_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186455_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186455_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186455_t1.sdf