CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16254 (5493)

Formula C₃₆H₆₀O₂

MW 524.87

InChIKey VYGQUTWHTHXGQB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 98

Rotat_Bonds 21

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 12.24

logP 11.5425

PSA 26.3

MR 171.707

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.0862

PM7_Total_Energy_ev -5823.97862

PM7_Electronic_Energy_ev -67444.95279

PM7_Dipole_Debye 3.68991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 586.01

PM7_COSMO_Volue_cubic_ang 796.09

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -4.395

PM7_Electronigativity_ev 4.395

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 2.3935594795539035

OPENEYE_Name [(2~{E},4~{Z},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate

SMILES C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CCOC(=O)CCCCCCCCCCCCCCC)C)C

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=CC=C(C=CC1=C(C)CCCC1(C)C)/C)C

InChI 1/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3

InChI_3D 1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+

AuxInfo 1/0/N:21,17,18,16,19,20,24,26,28,30,32,34,36,35,33,31,29,27,25,5,13,7,6,12,23,4,3,8,14,22,9,10,2,1,11,15,37,38/E:(5,6)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;;s2;s12;s13;s1s14;s2;s9;s10;s15;s15;;s8;s11;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34s35;d11;s11s22;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9268,-3.0075,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-8.6559,-5.01,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-7.795,-1.5088,0;-2.7195,.8296,0;-2.34,2.6473,0;4.3453,-12.4912,0;-7.7921,-3.5088,0;-7.7892,-5.5088,0;3.4786,-11.9924,0;-6.9224,-6.0075,0;2.6118,-11.4937,0;-6.0557,-6.5063,0;1.7451,-10.995,0;-5.1889,-7.005,0;.8783,-10.4962,0;-4.3222,-7.5038,0;.0116,-9.9975,0;-3.4554,-8.0025,0;-.8552,-9.4987,0;-2.5887,-8.5012,0;-1.7219,-9,0;-9.5212,-5.5113,0;-8.6574,-4.01,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.0637,-1.0063,0;-4.3316,-1.0038,0;-6.4934,-3.2569,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-8.0444,-1.9422,0;-7.5456,-1.0754,0;-8.2284,-1.2594,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;4.0959,-12.9246,0;4.5947,-12.0578,0;4.7787,-12.7406,0;-8.0427,-3.0761,0;-7.5415,-3.9414,0;-8.0386,-5.9422,0;-7.5398,-5.0754,0;3.7279,-11.5591,0;3.2292,-12.4258,0;-7.1718,-6.4409,0;-6.6731,-5.5742,0;2.8612,-11.0603,0;2.3624,-11.9271,0;-6.3051,-6.9397,0;-5.8063,-6.0729,0;1.9944,-10.5616,0;1.4957,-11.4283,0;-5.4383,-7.4384,0;-4.9396,-6.5716,0;1.1277,-10.0628,0;.6289,-10.9296,0;-4.5716,-7.9371,0;-4.0728,-7.0704,0;.2609,-9.5641,0;-.2378,-10.4308,0;-3.7048,-8.4359,0;-3.2061,-7.5691,0;-.6058,-9.0654,0;-1.1046,-9.9321,0;-2.8381,-8.9346,0;-2.3393,-8.0679,0;-1.4726,-8.5666,0;-1.9713,-9.4334,0;

Duplicates ChEBI16254;ChEBI17616;ChEBI138722;ChEBI138725

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16254.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16254.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16254.sdf

Formula	C₃₆H₆₀O₂
MW	524.87
InChIKey	VYGQUTWHTHXGQB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	98
Rotat_Bonds	21
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	12.24
logP	11.5425
PSA	26.3
MR	171.707
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.0862
PM7_Total_Energy_ev	-5823.97862
PM7_Electronic_Energy_ev	-67444.95279
PM7_Dipole_Debye	3.68991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	586.01
PM7_COSMO_Volue_cubic_ang	796.09
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-4.395
PM7_Electronigativity_ev	4.395
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	2.3935594795539035
OPENEYE_Name	[(2~{E},4~{Z},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CCOC(=O)CCCCCCCCCCCCCCC)C)C
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=CC=C(C=CC1=C(C)CCCC1(C)C)/C)C
InChI	1/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3
InChI_3D	1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+
AuxInfo	1/0/N:21,17,18,16,19,20,24,26,28,30,32,34,36,35,33,31,29,27,25,5,13,7,6,12,23,4,3,8,14,22,9,10,2,1,11,15,37,38/E:(5,6)/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;;s2;s12;s13;s1s14;s2;s9;s10;s15;s15;;s8;s11;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34s35;d11;s11s22;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9268,-3.0075,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-8.6559,-5.01,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-7.795,-1.5088,0;-2.7195,.8296,0;-2.34,2.6473,0;4.3453,-12.4912,0;-7.7921,-3.5088,0;-7.7892,-5.5088,0;3.4786,-11.9924,0;-6.9224,-6.0075,0;2.6118,-11.4937,0;-6.0557,-6.5063,0;1.7451,-10.995,0;-5.1889,-7.005,0;.8783,-10.4962,0;-4.3222,-7.5038,0;.0116,-9.9975,0;-3.4554,-8.0025,0;-.8552,-9.4987,0;-2.5887,-8.5012,0;-1.7219,-9,0;-9.5212,-5.5113,0;-8.6574,-4.01,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.0637,-1.0063,0;-4.3316,-1.0038,0;-6.4934,-3.2569,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-8.0444,-1.9422,0;-7.5456,-1.0754,0;-8.2284,-1.2594,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;4.0959,-12.9246,0;4.5947,-12.0578,0;4.7787,-12.7406,0;-8.0427,-3.0761,0;-7.5415,-3.9414,0;-8.0386,-5.9422,0;-7.5398,-5.0754,0;3.7279,-11.5591,0;3.2292,-12.4258,0;-7.1718,-6.4409,0;-6.6731,-5.5742,0;2.8612,-11.0603,0;2.3624,-11.9271,0;-6.3051,-6.9397,0;-5.8063,-6.0729,0;1.9944,-10.5616,0;1.4957,-11.4283,0;-5.4383,-7.4384,0;-4.9396,-6.5716,0;1.1277,-10.0628,0;.6289,-10.9296,0;-4.5716,-7.9371,0;-4.0728,-7.0704,0;.2609,-9.5641,0;-.2378,-10.4308,0;-3.7048,-8.4359,0;-3.2061,-7.5691,0;-.6058,-9.0654,0;-1.1046,-9.9321,0;-2.8381,-8.9346,0;-2.3393,-8.0679,0;-1.4726,-8.5666,0;-1.9713,-9.4334,0;
Duplicates	ChEBI16254;ChEBI17616;ChEBI138722;ChEBI138725
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16254.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16254.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16254.sdf