CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16653 (5792)

Formula C₃₀H₅₀O

MW 426.72

InChIKey HUNLTIZKNQDZEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 10

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 8.72

logP 8.0248

PSA 20.23

MR 135.402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.20288

PM7_Total_Energy_ev -4656.13039

PM7_Electronic_Energy_ev -50337.23282

PM7_Dipole_Debye 1.3336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev 1.246

PM7_COSMO_Area_square_ang 465.3

PM7_COSMO_Volue_cubic_ang 604.22

PM7_Electron_Affinity_ev -1.246

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 10.884

PM7_Global_Hardness_ev 5.442

PM7_Global_Softness_ev 0.18375597206909225

PM7_Chemical_Potential_ev -4.196

PM7_Electronigativity_ev 4.196

PM7_Back_Donation_Energy_ev -1.3605

PM7_Electrophilicity_ev 1.6176420433664094

OPENEYE_Name (1~{S},3~{R},6~{S},7~{S},8~{S},11~{S},12~{S},15~{R},16~{R})-15-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-7,12,16-trimethyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

SMILES C=C(CCC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5C)O)C)C)C)C(C)C

Canonical_SMILES C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)C

InChI 1/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3

InChI_3D 1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1

AuxInfo 1/0/N:24,25,1,26,21,23,22,27,28,3,4,5,6,9,7,10,8,11,29,2,30,15,14,12,16,13,20,19,17,18,31/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s6;;s5;s8;;s3;s4;s5;s12;s6s15;s7s11s12;s8s11s13s17;s9s13;s10s14s19;s15;s19;s20;;;;s2;s27;s2s24s25;s14s26s28;s16;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;/rC:5.0218,6.2426,0;6.0163,6.138,0;2.6153,-.505,0;3.4871,-.0053,0;5.8974,2.0004,0;.005,1.0097,0;.8773,1.5129,0;2.6131,2.5063,0;5.3074,1.1885,0;3.4855,3.0054,0;1.7429,2.0061,0;1.7495,-.0047,0;3.4836,1.003,0;5.3075,2.8123,0;.867,-.5064,0;;1.7464,1,0;2.6161,1.5062,0;4.353,1.4987,0;4.353,2.5023,0;1.9837,-1.8538,0;4.5311,-.2422,0;3.4865,2.0031,0;7.4131,6.3591,0;5.7952,7.5348,0;4.1892,5.3246,0;6.423,5.2244,0;5.5094,4.8177,0;6.6042,6.9469,0;4.5958,4.4111,0;-.6068,-1.6414,0;4.8185,6.6994,0;4.7279,5.8381,0;2.9358,-.8887,0;2.2934,-.8876,0;3.9794,.0822,0;3.6577,-.4753,0;6.269,2.335,0;6.269,1.6658,0;-.4877,.9246,0;-.1651,1.4799,0;.5572,1.897,0;1.2012,1.8938,0;2.1208,2.4191,0;2.4429,2.9764,0;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3895,0;3.8079,3.3876,0;1.2502,2.0912,0;1.9122,2.4766,0;1.7477,-.5047,0;3.0508,.7527,0;5.7405,3.0623,0;.5435,-.8876,0;-.492,.0893,0;2.3686,-1.5348,0;1.5987,-2.1729,0;2.3027,-2.2388,0;5.0285,-.1913,0;4.0337,-.2931,0;4.582,-.7396,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;7.1192,5.9546,0;7.7071,6.7636,0;7.8176,6.0652,0;6.0891,7.9393,0;5.5013,7.1303,0;5.3907,7.8287,0;3.7324,5.1213,0;4.646,5.528,0;3.9858,5.7814,0;6.6263,4.7676,0;6.8798,5.4277,0;5.3061,5.2745,0;5.7127,4.3609,0;6.8981,7.3514,0;4.139,4.2077,0;-1.0996,-1.7258,0;

Duplicates ChEBI16653;ChEBI175435_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16653.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16653.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16653.sdf

Formula	C₃₀H₅₀O
MW	426.72
InChIKey	HUNLTIZKNQDZEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	10
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	8.72
logP	8.0248
PSA	20.23
MR	135.402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.20288
PM7_Total_Energy_ev	-4656.13039
PM7_Electronic_Energy_ev	-50337.23282
PM7_Dipole_Debye	1.3336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	1.246
PM7_COSMO_Area_square_ang	465.3
PM7_COSMO_Volue_cubic_ang	604.22
PM7_Electron_Affinity_ev	-1.246
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	10.884
PM7_Global_Hardness_ev	5.442
PM7_Global_Softness_ev	0.18375597206909225
PM7_Chemical_Potential_ev	-4.196
PM7_Electronigativity_ev	4.196
PM7_Back_Donation_Energy_ev	-1.3605
PM7_Electrophilicity_ev	1.6176420433664094
OPENEYE_Name	(1~{S},3~{R},6~{S},7~{S},8~{S},11~{S},12~{S},15~{R},16~{R})-15-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-7,12,16-trimethyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol
SMILES	C=C(CCC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5C)O)C)C)C)C(C)C
Canonical_SMILES	C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)C
InChI	1/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3
InChI_3D	1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1
AuxInfo	1/0/N:24,25,1,26,21,23,22,27,28,3,4,5,6,9,7,10,8,11,29,2,30,15,14,12,16,13,20,19,17,18,31/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s6;;s5;s8;;s3;s4;s5;s12;s6s15;s7s11s12;s8s11s13s17;s9s13;s10s14s19;s15;s19;s20;;;;s2;s27;s2s24s25;s14s26s28;s16;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;/rC:5.0218,6.2426,0;6.0163,6.138,0;2.6153,-.505,0;3.4871,-.0053,0;5.8974,2.0004,0;.005,1.0097,0;.8773,1.5129,0;2.6131,2.5063,0;5.3074,1.1885,0;3.4855,3.0054,0;1.7429,2.0061,0;1.7495,-.0047,0;3.4836,1.003,0;5.3075,2.8123,0;.867,-.5064,0;;1.7464,1,0;2.6161,1.5062,0;4.353,1.4987,0;4.353,2.5023,0;1.9837,-1.8538,0;4.5311,-.2422,0;3.4865,2.0031,0;7.4131,6.3591,0;5.7952,7.5348,0;4.1892,5.3246,0;6.423,5.2244,0;5.5094,4.8177,0;6.6042,6.9469,0;4.5958,4.4111,0;-.6068,-1.6414,0;4.8185,6.6994,0;4.7279,5.8381,0;2.9358,-.8887,0;2.2934,-.8876,0;3.9794,.0822,0;3.6577,-.4753,0;6.269,2.335,0;6.269,1.6658,0;-.4877,.9246,0;-.1651,1.4799,0;.5572,1.897,0;1.2012,1.8938,0;2.1208,2.4191,0;2.4429,2.9764,0;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3895,0;3.8079,3.3876,0;1.2502,2.0912,0;1.9122,2.4766,0;1.7477,-.5047,0;3.0508,.7527,0;5.7405,3.0623,0;.5435,-.8876,0;-.492,.0893,0;2.3686,-1.5348,0;1.5987,-2.1729,0;2.3027,-2.2388,0;5.0285,-.1913,0;4.0337,-.2931,0;4.582,-.7396,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;7.1192,5.9546,0;7.7071,6.7636,0;7.8176,6.0652,0;6.0891,7.9393,0;5.5013,7.1303,0;5.3907,7.8287,0;3.7324,5.1213,0;4.646,5.528,0;3.9858,5.7814,0;6.6263,4.7676,0;6.8798,5.4277,0;5.3061,5.2745,0;5.7127,4.3609,0;6.8981,7.3514,0;4.139,4.2077,0;-1.0996,-1.7258,0;
Duplicates	ChEBI16653;ChEBI175435_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16653.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16653.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16653.sdf