CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185398_s0 (100031)

Formula C₂₈H₄₆O₂

MW 414.67

InChIKey HVIKBKNRBBKHKC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.61

logP 7.124

PSA 40.46

MR 130.788

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.86689

PM7_Total_Energy_ev -4651.95784

PM7_Electronic_Energy_ev -45936.68046

PM7_Dipole_Debye 3.20447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.418

PM7_LUMO_Energy_ev 0.239

PM7_COSMO_Area_square_ang 469

PM7_COSMO_Volue_cubic_ang 582.2

PM7_Electron_Affinity_ev -0.239

PM7_Ionization_Energy_ev 8.418

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.0895

PM7_Electronigativity_ev 4.0895

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 1.9318482441954488

OPENEYE_Name (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{S})-1-[(1~{S})-5-hydroxy-1,5-dimethyl-hexyl]-3~{a},7~{a}-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylene-cyclohexanol

SMILES C1(=C)C(=CC=C2CCCC3(C2(CCC3C(C)CCCC(C)(C)O)C)C)CC(CC1)O

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

InChI 1/C28H46O2/c1-20-11-14-24(29)19-22(20)12-13-23-10-8-17-28(6)25(15-18-27(23,28)5)21(2)9-7-16-26(3,4)30/h12-13,21,24-25,29-30H,1,7-11,14-19H2,2-6H3

InChI_3D 1S/C28H46O2/c1-20-11-14-24(29)19-22(20)12-13-23-10-8-17-28(6)25(15-18-27(23,28)5)21(2)9-7-16-26(3,4)30/h12-13,21,24-25,29-30H,1,7-11,14-19H2,2-6H3/b22-12-,23-13+/t21-,24-,25+,27-,28-/m0/s1

AuxInfo 1/0/N:4,21,22,23,19,20,24,11,25,9,7,5,6,10,12,26,14,13,8,1,27,2,3,16,15,28,17,18,29,30/E:(3,4)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s12;s8s10;s3s13;s14s15s17;s17;s18;;;;;s24;s24;s15s21s25;s22s23s26;s16;s28;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;/rC:-.8655,-4.2482,0;.0001,-3.7474,0;.868,-.4979,0;-1.7305,-3.7465,0;.0007,-2.7474,0;.867,-2.2479,0;-.8704,-5.2482,0;.8697,-4.2518,0;;-.0009,-5.7526,0;0,1.0058,0;3.2858,.5022,0;2.6938,-.3126,0;.868,1.5137,0;2.6938,1.3168,0;.8736,-5.2569,0;1.736,-.0013,0;1.736,1.0058,0;1.9154,-1.7421,0;.8685,.5083,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;2.597,-4.9531,0;-.558,6.1632,0;-1.7295,-3.2465,0;-2.164,-3.9956,0;-.4322,-2.4972,0;1.2999,-2.4981,0;-1.0428,-5.7175,0;-1.3624,-5.1594,0;1.0407,-3.7819,0;1.3622,-4.3376,0;-.1701,-.4702,0;-.4925,.0864,0;.3182,-6.1375,0;-.3238,-6.1343,0;-.4922,.918,0;-.1728,1.475,0;3.6573,.8368,0;3.6574,.1676,0;3.1268,-.5626,0;2.4904,-.7694,0;.5459,1.8961,0;1.1901,1.8961,0;3.1268,1.5668,0;1.0427,-5.7274,0;1.4181,-1.7933,0;2.4128,-1.6908,0;1.9667,-2.2394,0;.6198,.9421,0;1.1173,.0746,0;.4348,.2596,0;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;.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;2.9184,-5.3361,0;-.9625,6.4572,0;

Duplicates ChEBI185398_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185398_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185398_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185398_s0.sdf

Formula	C₂₈H₄₆O₂
MW	414.67
InChIKey	HVIKBKNRBBKHKC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.61
logP	7.124
PSA	40.46
MR	130.788
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.86689
PM7_Total_Energy_ev	-4651.95784
PM7_Electronic_Energy_ev	-45936.68046
PM7_Dipole_Debye	3.20447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.418
PM7_LUMO_Energy_ev	0.239
PM7_COSMO_Area_square_ang	469
PM7_COSMO_Volue_cubic_ang	582.2
PM7_Electron_Affinity_ev	-0.239
PM7_Ionization_Energy_ev	8.418
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.0895
PM7_Electronigativity_ev	4.0895
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	1.9318482441954488
OPENEYE_Name	(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{S})-1-[(1~{S})-5-hydroxy-1,5-dimethyl-hexyl]-3~{a},7~{a}-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylene-cyclohexanol
SMILES	C1(=C)C(=CC=C2CCCC3(C2(CCC3C(C)CCCC(C)(C)O)C)C)CC(CC1)O
Canonical_SMILES	O[C@H]1CCC(=C)/C(=CC=C2/CCC[C@@]3([C@@]2(C)CC[C@@H]3[C@H](CCCC(O)(C)C)C)C)/C1
InChI	1/C28H46O2/c1-20-11-14-24(29)19-22(20)12-13-23-10-8-17-28(6)25(15-18-27(23,28)5)21(2)9-7-16-26(3,4)30/h12-13,21,24-25,29-30H,1,7-11,14-19H2,2-6H3
InChI_3D	1S/C28H46O2/c1-20-11-14-24(29)19-22(20)12-13-23-10-8-17-28(6)25(15-18-27(23,28)5)21(2)9-7-16-26(3,4)30/h12-13,21,24-25,29-30H,1,7-11,14-19H2,2-6H3/b22-12-,23-13+/t21-,24-,25+,27-,28-/m0/s1
AuxInfo	1/0/N:4,21,22,23,19,20,24,11,25,9,7,5,6,10,12,26,14,13,8,1,27,2,3,16,15,28,17,18,29,30/E:(3,4)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s12;s8s10;s3s13;s14s15s17;s17;s18;;;;;s24;s24;s15s21s25;s22s23s26;s16;s28;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;/rC:-.8655,-4.2482,0;.0001,-3.7474,0;.868,-.4979,0;-1.7305,-3.7465,0;.0007,-2.7474,0;.867,-2.2479,0;-.8704,-5.2482,0;.8697,-4.2518,0;;-.0009,-5.7526,0;0,1.0058,0;3.2858,.5022,0;2.6938,-.3126,0;.868,1.5137,0;2.6938,1.3168,0;.8736,-5.2569,0;1.736,-.0013,0;1.736,1.0058,0;1.9154,-1.7421,0;.8685,.5083,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;2.597,-4.9531,0;-.558,6.1632,0;-1.7295,-3.2465,0;-2.164,-3.9956,0;-.4322,-2.4972,0;1.2999,-2.4981,0;-1.0428,-5.7175,0;-1.3624,-5.1594,0;1.0407,-3.7819,0;1.3622,-4.3376,0;-.1701,-.4702,0;-.4925,.0864,0;.3182,-6.1375,0;-.3238,-6.1343,0;-.4922,.918,0;-.1728,1.475,0;3.6573,.8368,0;3.6574,.1676,0;3.1268,-.5626,0;2.4904,-.7694,0;.5459,1.8961,0;1.1901,1.8961,0;3.1268,1.5668,0;1.0427,-5.7274,0;1.4181,-1.7933,0;2.4128,-1.6908,0;1.9667,-2.2394,0;.6198,.9421,0;1.1173,.0746,0;.4348,.2596,0;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;.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;2.9184,-5.3361,0;-.9625,6.4572,0;
Duplicates	ChEBI185398_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185398_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185398_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185398_s0.sdf