CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189410 (103643)

Formula C₃₀H₅₀O

MW 426.72

InChIKey ANKPMKKGZZQDIC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

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 6.08

logP 9.2656

PSA 20.23

MR 142.742

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.55735

PM7_Total_Energy_ev -4655.7496

PM7_Electronic_Energy_ev -50923.29648

PM7_Dipole_Debye 2.12142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev 1.245

PM7_COSMO_Area_square_ang 456.06

PM7_COSMO_Volue_cubic_ang 655.27

PM7_Electron_Affinity_ev -1.245

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 10.076

PM7_Global_Hardness_ev 5.038

PM7_Global_Softness_ev 0.19849146486701072

PM7_Chemical_Potential_ev -3.793

PM7_Electronigativity_ev 3.793

PM7_Back_Donation_Energy_ev -1.2595

PM7_Electrophilicity_ev 1.427833366415244

OPENEYE_Name (1~{S},3~{R})-2,2-dimethyl-4-methylene-3-[(3~{E},7~{E},11~{E})-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexanol

SMILES C1(=C)CCC(C(C1CCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)(C)C)O

Canonical_SMILES C/C(=CCC/C=C(/CC[C@@H]1C(=C)CC[C@@H](C1(C)C)O)C)/CC/C=C(/CCC=C(C)C)C

InChI 1/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,28-29,31H,6,9-12,16-17,19-22H2,1-5,7-8H3

InChI_3D 1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,28-29,31H,6,9-12,16-17,19-22H2,1-5,7-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1

AuxInfo 1/0/N:16,17,18,20,19,2,21,22,23,24,25,26,3,4,5,28,27,6,29,11,30,12,7,8,10,9,1,13,14,15,31/E:(1,2)(7,8)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;w4;w5;w6;s1;s11;s1;s12;s13s14;s7;s7;s8;s9;s10;s15;s15;s4;s5s23;s3;s6;s8s26;s10s25;s9;s13s29;s14;s2;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:.8675,-.4975,0;.8675,-2.2475,0;1.7945,-10.3469,0;3.3871,-7.1122,0;2.3665,-4.2911,0;5.3922,-10.1088,0;1.1502,-11.1117,0;4.3716,-7.2877,0;3.0108,-3.5263,0;4.7479,-10.8736,0;;0,1.0052,0;1.735,0,0;.8675,1.5129,0;1.735,1.0052,0;1.4904,-12.0521,0;.1657,-10.9362,0;5.0158,-6.5229,0;3.9952,-3.7019,0;5.0881,-11.8139,0;2.34,2.6473,0;3.4578,.6979,0;3.0469,-6.1718,0;2.7067,-5.2315,0;2.779,-10.5225,0;5.052,-9.1684,0;4.7118,-8.2281,0;3.7634,-10.698,0;2.6706,-2.586,0;2.3304,-1.6456,0;-.26,2.8513,0;.4345,-2.4975,0;1.3005,-2.4975,0;1.6244,-9.8768,0;3.065,-7.4946,0;1.8743,-4.2033,0;5.8844,-10.1966,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.1896,1.8953,0;1.9606,-11.882,0;1.0202,-12.2222,0;1.6605,-12.5223,0;.078,-11.4284,0;.2535,-10.4439,0;-.3265,-10.8484,0;4.6334,-6.2008,0;5.3982,-6.8451,0;5.338,-6.1405,0;4.083,-3.2096,0;3.9074,-4.1941,0;4.4875,-3.7897,0;5.5583,-11.6438,0;4.6179,-11.984,0;5.2582,-12.2841,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;3.5456,1.1902,0;3.95,.6101,0;3.37,.2057,0;2.5767,-6.3419,0;3.5171,-6.0017,0;3.1769,-5.0614,0;2.2365,-5.4016,0;2.8667,-10.0302,0;2.6912,-11.0147,0;4.5818,-9.3385,0;5.5221,-8.9983,0;5.1819,-8.058,0;4.2416,-8.3982,0;3.6756,-11.1903,0;3.8512,-10.2058,0;2.2004,-2.7561,0;3.1407,-2.4159,0;2.8005,-1.4755,0;1.8602,-1.8157,0;-.0899,3.3214,0;

Duplicates ChEBI189410

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189410.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189410.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189410.sdf

Formula	C₃₀H₅₀O
MW	426.72
InChIKey	ANKPMKKGZZQDIC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
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	6.08
logP	9.2656
PSA	20.23
MR	142.742
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.55735
PM7_Total_Energy_ev	-4655.7496
PM7_Electronic_Energy_ev	-50923.29648
PM7_Dipole_Debye	2.12142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	1.245
PM7_COSMO_Area_square_ang	456.06
PM7_COSMO_Volue_cubic_ang	655.27
PM7_Electron_Affinity_ev	-1.245
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	10.076
PM7_Global_Hardness_ev	5.038
PM7_Global_Softness_ev	0.19849146486701072
PM7_Chemical_Potential_ev	-3.793
PM7_Electronigativity_ev	3.793
PM7_Back_Donation_Energy_ev	-1.2595
PM7_Electrophilicity_ev	1.427833366415244
OPENEYE_Name	(1~{S},3~{R})-2,2-dimethyl-4-methylene-3-[(3~{E},7~{E},11~{E})-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexanol
SMILES	C1(=C)CCC(C(C1CCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)(C)C)O
Canonical_SMILES	C/C(=CCC/C=C(/CC[C@@H]1C(=C)CC[C@@H](C1(C)C)O)C)/CC/C=C(/CCC=C(C)C)C
InChI	1/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,28-29,31H,6,9-12,16-17,19-22H2,1-5,7-8H3
InChI_3D	1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,28-29,31H,6,9-12,16-17,19-22H2,1-5,7-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1
AuxInfo	1/0/N:16,17,18,20,19,2,21,22,23,24,25,26,3,4,5,28,27,6,29,11,30,12,7,8,10,9,1,13,14,15,31/E:(1,2)(7,8)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;w4;w5;w6;s1;s11;s1;s12;s13s14;s7;s7;s8;s9;s10;s15;s15;s4;s5s23;s3;s6;s8s26;s10s25;s9;s13s29;s14;s2;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:.8675,-.4975,0;.8675,-2.2475,0;1.7945,-10.3469,0;3.3871,-7.1122,0;2.3665,-4.2911,0;5.3922,-10.1088,0;1.1502,-11.1117,0;4.3716,-7.2877,0;3.0108,-3.5263,0;4.7479,-10.8736,0;;0,1.0052,0;1.735,0,0;.8675,1.5129,0;1.735,1.0052,0;1.4904,-12.0521,0;.1657,-10.9362,0;5.0158,-6.5229,0;3.9952,-3.7019,0;5.0881,-11.8139,0;2.34,2.6473,0;3.4578,.6979,0;3.0469,-6.1718,0;2.7067,-5.2315,0;2.779,-10.5225,0;5.052,-9.1684,0;4.7118,-8.2281,0;3.7634,-10.698,0;2.6706,-2.586,0;2.3304,-1.6456,0;-.26,2.8513,0;.4345,-2.4975,0;1.3005,-2.4975,0;1.6244,-9.8768,0;3.065,-7.4946,0;1.8743,-4.2033,0;5.8844,-10.1966,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.1896,1.8953,0;1.9606,-11.882,0;1.0202,-12.2222,0;1.6605,-12.5223,0;.078,-11.4284,0;.2535,-10.4439,0;-.3265,-10.8484,0;4.6334,-6.2008,0;5.3982,-6.8451,0;5.338,-6.1405,0;4.083,-3.2096,0;3.9074,-4.1941,0;4.4875,-3.7897,0;5.5583,-11.6438,0;4.6179,-11.984,0;5.2582,-12.2841,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;3.5456,1.1902,0;3.95,.6101,0;3.37,.2057,0;2.5767,-6.3419,0;3.5171,-6.0017,0;3.1769,-5.0614,0;2.2365,-5.4016,0;2.8667,-10.0302,0;2.6912,-11.0147,0;4.5818,-9.3385,0;5.5221,-8.9983,0;5.1819,-8.058,0;4.2416,-8.3982,0;3.6756,-11.1903,0;3.8512,-10.2058,0;2.2004,-2.7561,0;3.1407,-2.4159,0;2.8005,-1.4755,0;1.8602,-1.8157,0;-.0899,3.3214,0;
Duplicates	ChEBI189410
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189410.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189410.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189410.sdf