CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192992 (106458)

Formula C₃₀H₅₀O

MW 426.72

InChIKey UANGZUAQBZHROY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.91

logP 9.8414

PSA 9.23

MR 144.565

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.33452

PM7_Total_Energy_ev -4654.94214

PM7_Electronic_Energy_ev -50369.1223

PM7_Dipole_Debye 1.45436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev 1.083

PM7_COSMO_Area_square_ang 464.71

PM7_COSMO_Volue_cubic_ang 672.41

PM7_Electron_Affinity_ev -1.083

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 9.936

PM7_Global_Hardness_ev 4.968

PM7_Global_Softness_ev 0.20128824476650564

PM7_Chemical_Potential_ev -3.885

PM7_Electronigativity_ev 3.885

PM7_Back_Donation_Energy_ev -1.242

PM7_Electrophilicity_ev 1.519044384057971

OPENEYE_Name (2~{E},6~{E})-3,7,11-trimethyl-1-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]dodeca-2,6,10-triene

SMILES C(=C(C)C)CCC(=CCCC(=CCOCC=C(C)CCC=C(C)CCC=C(C)C)C)C

Canonical_SMILES C/C(=CCOC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/CC/C=C(/CCC=C(C)C)C

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

InChI_3D 1S/C30H50O/c1-25(2)13-9-15-27(5)17-11-19-29(7)21-23-31-24-22-30(8)20-12-18-28(6)16-10-14-26(3)4/h13-14,17-18,21-22H,9-12,15-16,19-20,23-24H2,1-8H3/b27-17+,28-18+,29-21+,30-22+

AuxInfo 1/0/N:13,14,15,16,17,18,19,20,21,22,23,24,1,2,27,28,3,4,29,30,5,6,25,26,7,8,9,10,11,12,31/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;w3;w4;w5;w6;s7;s7;s8;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s9s21;s10s22;s11s23;s12s24;s25s26;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;-1.5,12.9904,0;-1,3.4641,0;1,10.3923,0;-2,6.9282,0;2,6.9282,0;-.5,-.866,0;-2.5,12.9904,0;-1.5,2.5981,0;0,10.3923,0;-2.5,6.0622,0;2.5,7.7942,0;0,-1.7321,0;-1.5,-.866,0;-3,13.8564,0;-3,12.1244,0;-2.5,2.5981,0;-.5,9.5263,0;-3.5,6.0622,0;3.5,7.7942,0;-.5,.866,0;-1,12.1244,0;-1.5,4.3301,0;1.5,9.5263,0;-1,6.9282,0;1,6.9282,0;-1,1.7321,0;-.5,11.2583,0;-2,5.1962,0;2,8.6603,0;0,6.9282,0;.5,0,0;-1.25,13.4234,0;-.5,3.4641,0;1.25,10.8253,0;-2.25,7.3612,0;2.25,6.4952,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.567,14.1064,0;-3.433,13.6064,0;-3.25,14.2894,0;-3.433,12.3744,0;-2.567,11.8744,0;-3.25,11.6913,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,9.2763,0;-.933,9.7763,0;-.75,9.0933,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;3.5,7.2942,0;3.5,8.2942,0;4,7.7942,0;-.067,1.116,0;-.933,.616,0;-.567,12.3744,0;-1.433,11.8744,0;-1.067,4.5801,0;-1.933,4.0801,0;1.067,9.2763,0;1.933,9.7763,0;-1,6.4282,0;-1,7.4282,0;1,7.4282,0;1,6.4282,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,11.0083,0;-.067,11.5083,0;-1.567,5.4462,0;-2.433,4.9462,0;2.433,8.9103,0;1.567,8.4103,0;

Duplicates ChEBI192992

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192992.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192992.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192992.sdf

Formula	C₃₀H₅₀O
MW	426.72
InChIKey	UANGZUAQBZHROY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.91
logP	9.8414
PSA	9.23
MR	144.565
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.33452
PM7_Total_Energy_ev	-4654.94214
PM7_Electronic_Energy_ev	-50369.1223
PM7_Dipole_Debye	1.45436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	1.083
PM7_COSMO_Area_square_ang	464.71
PM7_COSMO_Volue_cubic_ang	672.41
PM7_Electron_Affinity_ev	-1.083
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	9.936
PM7_Global_Hardness_ev	4.968
PM7_Global_Softness_ev	0.20128824476650564
PM7_Chemical_Potential_ev	-3.885
PM7_Electronigativity_ev	3.885
PM7_Back_Donation_Energy_ev	-1.242
PM7_Electrophilicity_ev	1.519044384057971
OPENEYE_Name	(2~{E},6~{E})-3,7,11-trimethyl-1-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]dodeca-2,6,10-triene
SMILES	C(=C(C)C)CCC(=CCCC(=CCOCC=C(C)CCC=C(C)CCC=C(C)C)C)C
Canonical_SMILES	C/C(=CCOC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/CC/C=C(/CCC=C(C)C)C
InChI	1/C30H50O/c1-25(2)13-9-15-27(5)17-11-19-29(7)21-23-31-24-22-30(8)20-12-18-28(6)16-10-14-26(3)4/h13-14,17-18,21-22H,9-12,15-16,19-20,23-24H2,1-8H3
InChI_3D	1S/C30H50O/c1-25(2)13-9-15-27(5)17-11-19-29(7)21-23-31-24-22-30(8)20-12-18-28(6)16-10-14-26(3)4/h13-14,17-18,21-22H,9-12,15-16,19-20,23-24H2,1-8H3/b27-17+,28-18+,29-21+,30-22+
AuxInfo	1/0/N:13,14,15,16,17,18,19,20,21,22,23,24,1,2,27,28,3,4,29,30,5,6,25,26,7,8,9,10,11,12,31/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2;w3;w4;w5;w6;s7;s7;s8;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s9s21;s10s22;s11s23;s12s24;s25s26;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:;-1.5,12.9904,0;-1,3.4641,0;1,10.3923,0;-2,6.9282,0;2,6.9282,0;-.5,-.866,0;-2.5,12.9904,0;-1.5,2.5981,0;0,10.3923,0;-2.5,6.0622,0;2.5,7.7942,0;0,-1.7321,0;-1.5,-.866,0;-3,13.8564,0;-3,12.1244,0;-2.5,2.5981,0;-.5,9.5263,0;-3.5,6.0622,0;3.5,7.7942,0;-.5,.866,0;-1,12.1244,0;-1.5,4.3301,0;1.5,9.5263,0;-1,6.9282,0;1,6.9282,0;-1,1.7321,0;-.5,11.2583,0;-2,5.1962,0;2,8.6603,0;0,6.9282,0;.5,0,0;-1.25,13.4234,0;-.5,3.4641,0;1.25,10.8253,0;-2.25,7.3612,0;2.25,6.4952,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.567,14.1064,0;-3.433,13.6064,0;-3.25,14.2894,0;-3.433,12.3744,0;-2.567,11.8744,0;-3.25,11.6913,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,9.2763,0;-.933,9.7763,0;-.75,9.0933,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;3.5,7.2942,0;3.5,8.2942,0;4,7.7942,0;-.067,1.116,0;-.933,.616,0;-.567,12.3744,0;-1.433,11.8744,0;-1.067,4.5801,0;-1.933,4.0801,0;1.067,9.2763,0;1.933,9.7763,0;-1,6.4282,0;-1,7.4282,0;1,7.4282,0;1,6.4282,0;-1.433,1.4821,0;-.567,1.9821,0;-.933,11.0083,0;-.067,11.5083,0;-1.567,5.4462,0;-2.433,4.9462,0;2.433,8.9103,0;1.567,8.4103,0;
Duplicates	ChEBI192992
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192992.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192992.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192992.sdf