CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188018 (102378)

Formula C₃₁H₅₀O₂

MW 454.73

InChIKey QUUDUVNKJWQDFG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.9

logP 8.97

PSA 26.3

MR 144.392

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.28405

PM7_Total_Energy_ev -5074.89407

PM7_Electronic_Energy_ev -53050.4773

PM7_Dipole_Debye 2.36963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev 0.249

PM7_COSMO_Area_square_ang 506.85

PM7_COSMO_Volue_cubic_ang 651.58

PM7_Electron_Affinity_ev -0.249

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -4.0815

PM7_Electronigativity_ev 4.0815

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 1.9234086421891237

OPENEYE_Name [(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-1,5-dimethylhexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexyl] butanoate

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)C)C)CC(CC1)OC(=O)CCC

Canonical_SMILES CCCC(=O)O[C@H]1CCC(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(C)C)C)C)/C1

InChI 1/C31H50O2/c1-7-10-30(32)33-27-17-14-23(4)26(21-27)16-15-25-13-9-20-31(6)28(18-19-29(25)31)24(5)12-8-11-22(2)3/h15-16,22,24,27-29H,4,7-14,17-21H2,1-3,5-6H3

InChI_3D 1S/C31H50O2/c1-7-10-30(32)33-27-17-14-23(4)26(21-27)16-15-25-13-9-20-31(6)28(18-19-29(25)31)24(5)12-8-11-22(2)3/h15-16,22,24,27-29H,4,7-14,17-21H2,1-3,5-6H3/b25-15+,26-16-/t24-,27+,28-,29+,31-/m1/s1

AuxInfo 1/0/N:21,23,24,4,22,20,26,27,12,25,29,28,10,8,6,5,11,14,13,15,9,31,1,30,3,2,18,17,16,7,19,32,33/E:(2,3)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;s1;s2;s3;s8;s10;;s13;s12;s3s13;s14;s9s11;s15s16s17;s19;;;;;s7;s21s25;;s27;s27;s17s22s28;s23s24s29;d7;s7s18;s4;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;/rC:-.865,-3.4982,0;.0006,-2.9974,0;.868,-.4979,0;-1.7301,-2.9965,0;.0011,-1.9974,0;.8674,-1.4979,0;3.2402,-4.9692,0;-.87,-4.4982,0;.8701,-3.5018,0;;-.0004,-5.0026,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;.874,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;6.1946,-4.4484,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;4.225,-4.7956,0;5.2098,-4.622,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;2.8981,-5.9089,0;2.5974,-4.2031,0;-1.7291,-2.4965,0;-2.1636,-3.2456,0;-.4317,-1.7472,0;1.3003,-1.7481,0;-1.0424,-4.9675,0;-1.362,-4.4094,0;1.0411,-3.0319,0;1.3626,-3.5876,0;-.1701,-.4702,0;-.4925,.0864,0;.3187,-5.3875,0;-.3234,-5.3843,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;3.1268,1.5668,0;1.0431,-4.9774,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;6.2814,-4.9408,0;6.1078,-3.956,0;6.687,-4.3616,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;4.3118,-5.288,0;4.1382,-4.3032,0;5.123,-4.1296,0;5.2966,-5.1144,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;-.1013,6.3666,0;

Duplicates ChEBI188018

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188018.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188018.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188018.sdf

Formula	C₃₁H₅₀O₂
MW	454.73
InChIKey	QUUDUVNKJWQDFG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.9
logP	8.97
PSA	26.3
MR	144.392
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.28405
PM7_Total_Energy_ev	-5074.89407
PM7_Electronic_Energy_ev	-53050.4773
PM7_Dipole_Debye	2.36963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	0.249
PM7_COSMO_Area_square_ang	506.85
PM7_COSMO_Volue_cubic_ang	651.58
PM7_Electron_Affinity_ev	-0.249
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-4.0815
PM7_Electronigativity_ev	4.0815
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	1.9234086421891237
OPENEYE_Name	[(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-1,5-dimethylhexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexyl] butanoate
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)C)C)CC(CC1)OC(=O)CCC
Canonical_SMILES	CCCC(=O)O[C@H]1CCC(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(C)C)C)C)/C1
InChI	1/C31H50O2/c1-7-10-30(32)33-27-17-14-23(4)26(21-27)16-15-25-13-9-20-31(6)28(18-19-29(25)31)24(5)12-8-11-22(2)3/h15-16,22,24,27-29H,4,7-14,17-21H2,1-3,5-6H3
InChI_3D	1S/C31H50O2/c1-7-10-30(32)33-27-17-14-23(4)26(21-27)16-15-25-13-9-20-31(6)28(18-19-29(25)31)24(5)12-8-11-22(2)3/h15-16,22,24,27-29H,4,7-14,17-21H2,1-3,5-6H3/b25-15+,26-16-/t24-,27+,28-,29+,31-/m1/s1
AuxInfo	1/0/N:21,23,24,4,22,20,26,27,12,25,29,28,10,8,6,5,11,14,13,15,9,31,1,30,3,2,18,17,16,7,19,32,33/E:(2,3)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;s1;s2;s3;s8;s10;;s13;s12;s3s13;s14;s9s11;s15s16s17;s19;;;;;s7;s21s25;;s27;s27;s17s22s28;s23s24s29;d7;s7s18;s4;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;/rC:-.865,-3.4982,0;.0006,-2.9974,0;.868,-.4979,0;-1.7301,-2.9965,0;.0011,-1.9974,0;.8674,-1.4979,0;3.2402,-4.9692,0;-.87,-4.4982,0;.8701,-3.5018,0;;-.0004,-5.0026,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;.874,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;6.1946,-4.4484,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;4.225,-4.7956,0;5.2098,-4.622,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;2.8981,-5.9089,0;2.5974,-4.2031,0;-1.7291,-2.4965,0;-2.1636,-3.2456,0;-.4317,-1.7472,0;1.3003,-1.7481,0;-1.0424,-4.9675,0;-1.362,-4.4094,0;1.0411,-3.0319,0;1.3626,-3.5876,0;-.1701,-.4702,0;-.4925,.0864,0;.3187,-5.3875,0;-.3234,-5.3843,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;3.1268,1.5668,0;1.0431,-4.9774,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;6.2814,-4.9408,0;6.1078,-3.956,0;6.687,-4.3616,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;4.3118,-5.288,0;4.1382,-4.3032,0;5.123,-4.1296,0;5.2966,-5.1144,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;-.1013,6.3666,0;
Duplicates	ChEBI188018
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188018.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188018.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188018.sdf