CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188186 (102543)

Formula C₂₇H₄₂O

MW 382.63

InChIKey JYGGSELSVHHQDI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.57

logP 7.5391

PSA 20.23

MR 124.567

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.47382

PM7_Total_Energy_ev -4178.96333

PM7_Electronic_Energy_ev -39908.05544

PM7_Dipole_Debye 2.70522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.397

PM7_LUMO_Energy_ev 0.269

PM7_COSMO_Area_square_ang 443.64

PM7_COSMO_Volue_cubic_ang 548.12

PM7_Electron_Affinity_ev -0.269

PM7_Ionization_Energy_ev 8.397

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.064

PM7_Electronigativity_ev 4.064

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 1.9058499884606508

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

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

Canonical_SMILES CC(=C)CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)CCC1=C)C

InChI 1/C27H42O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,21,24-26,28H,1,3,6-11,14-18H2,2,4-5H3

InChI_3D 1S/C27H42O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,21,24-26,28H,1,3,6-11,14-18H2,2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

AuxInfo 1/0/N:5,21,4,23,22,25,13,24,26,11,9,7,6,12,15,14,16,10,8,1,27,3,2,19,18,17,20,28/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;;w2;w3s6;d5;s1;s2;s3;s9;s11;;s14;s13;s3s14;s15;s10s12;s16s17s18;s8;s20;;s8;s24;s25;s18s23s26;s19;s4;s4;s5;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;-.639,6.6745,0;1.7332,-1.9984,0;.8674,-1.4979,0;.3555,6.5699,0;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;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;.8575,-4.5069,0;1.736,1.0058,0;.9434,7.3789,0;2.545,.4179,0;2.8957,3.3222,0;.7622,5.6563,0;1.1688,4.7427,0;1.5755,3.8291,0;1.9822,2.9156,0;-.8656,-4.2011,0;3.4628,-2.4994,0;3.8965,-3.249,0;-.9329,6.27,0;-.8423,7.1313,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.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;.6878,-4.9772,0;.5389,7.6728,0;1.3479,7.0849,0;1.2373,7.7833,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;.3054,5.453,0;1.219,5.8596,0;1.6256,4.9461,0;.7121,4.5394,0;2.0323,4.0325,0;1.1187,3.6258,0;1.5254,2.7122,0;-1.1874,-4.5838,0;

Duplicates ChEBI188186

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188186.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188186.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188186.sdf

Formula	C₂₇H₄₂O
MW	382.63
InChIKey	JYGGSELSVHHQDI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.57
logP	7.5391
PSA	20.23
MR	124.567
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.47382
PM7_Total_Energy_ev	-4178.96333
PM7_Electronic_Energy_ev	-39908.05544
PM7_Dipole_Debye	2.70522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.397
PM7_LUMO_Energy_ev	0.269
PM7_COSMO_Area_square_ang	443.64
PM7_COSMO_Volue_cubic_ang	548.12
PM7_Electron_Affinity_ev	-0.269
PM7_Ionization_Energy_ev	8.397
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.064
PM7_Electronigativity_ev	4.064
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	1.9058499884606508
OPENEYE_Name	(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-1,5-dimethylhex-5-enyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(=C)C)C)CC(CC1)O
Canonical_SMILES	CC(=C)CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)CCC1=C)C
InChI	1/C27H42O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,21,24-26,28H,1,3,6-11,14-18H2,2,4-5H3
InChI_3D	1S/C27H42O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,21,24-26,28H,1,3,6-11,14-18H2,2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
AuxInfo	1/0/N:5,21,4,23,22,25,13,24,26,11,9,7,6,12,15,14,16,10,8,1,27,3,2,19,18,17,20,28/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;;w2;w3s6;d5;s1;s2;s3;s9;s11;;s14;s13;s3s14;s15;s10s12;s16s17s18;s8;s20;;s8;s24;s25;s18s23s26;s19;s4;s4;s5;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;-.639,6.6745,0;1.7332,-1.9984,0;.8674,-1.4979,0;.3555,6.5699,0;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;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;.8575,-4.5069,0;1.736,1.0058,0;.9434,7.3789,0;2.545,.4179,0;2.8957,3.3222,0;.7622,5.6563,0;1.1688,4.7427,0;1.5755,3.8291,0;1.9822,2.9156,0;-.8656,-4.2011,0;3.4628,-2.4994,0;3.8965,-3.249,0;-.9329,6.27,0;-.8423,7.1313,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.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;.6878,-4.9772,0;.5389,7.6728,0;1.3479,7.0849,0;1.2373,7.7833,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;.3054,5.453,0;1.219,5.8596,0;1.6256,4.9461,0;.7121,4.5394,0;2.0323,4.0325,0;1.1187,3.6258,0;1.5254,2.7122,0;-1.1874,-4.5838,0;
Duplicates	ChEBI188186
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188186.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188186.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188186.sdf