CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192215_s0 (105866)

Formula C₂₅H₅₀O₂

MW 382.67

InChIKey LVOIAUYYMRCVLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 18

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 7.93

logP 7.1397

PSA 40.46

MR 124.177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.30118

PM7_Total_Energy_ev -4338.87557

PM7_Electronic_Energy_ev -46056.99552

PM7_Dipole_Debye 2.50541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev 1.248

PM7_COSMO_Area_square_ang 416.95

PM7_COSMO_Volue_cubic_ang 602.65

PM7_Electron_Affinity_ev -1.248

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 10.629

PM7_Global_Hardness_ev 5.3145

PM7_Global_Softness_ev 0.1881644557343118

PM7_Chemical_Potential_ev -4.0665

PM7_Electronigativity_ev 4.0665

PM7_Back_Donation_Energy_ev -1.328625

PM7_Electrophilicity_ev 1.5557834462320068

OPENEYE_Name (~{E},6~{S},10~{R},13~{S},14~{R},18~{R})-2,6,10,14,18-pentamethylicos-15-ene-2,13-diol

SMILES C(=CC(C)C(CCC(C)CCCC(C)CCCC(C)(C)O)O)CC(C)CC

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

InChI 1/C25H50O2/c1-8-20(2)12-10-16-23(5)24(26)18-17-22(4)14-9-13-21(3)15-11-19-25(6,7)27/h10,16,20-24,26-27H,8-9,11-15,17-19H2,1-7H3

InChI_3D 1S/C25H50O2/c1-8-20(2)12-10-16-23(5)24(26)18-17-22(4)14-9-13-21(3)15-11-19-25(6,7)27/h10,16,20-24,26-27H,8-9,11-15,17-19H2,1-7H3/b16-10+/t20-,21+,22-,23-,24+/m1/s1

AuxInfo 1/0/N:3,5,6,7,4,8,9,11,12,1,13,10,14,15,16,2,17,18,19,21,22,23,20,24,25,26,27/E:(6,7)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s3;;;s12;s12;s13;;s17;s13;s2s4;s5s10s11;s6s14s16;s7s15s17;s18s20;s8s9s19;s24;s25;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;-.5,-.866,0;-2,3.4641,0;-2.5,-.866,0;-.134,2.2321,0;-2.5,-8.866,0;-2.5,-4.866,0;-6.5,-6.866,0;-7.5,-7.866,0;-.5,.866,0;-1.5,2.5981,0;-1.5,-6.866,0;-4.5,-7.866,0;-1.5,-7.866,0;-1.5,-5.866,0;-3.5,-7.866,0;-1.5,-3.866,0;-1.5,-2.866,0;-5.5,-7.866,0;-1.5,-.866,0;-1,1.7321,0;-2.5,-7.866,0;-1.5,-4.866,0;-1.5,-1.866,0;-6.5,-7.866,0;-.5,-1.866,0;-6.5,-8.866,0;.5,0,0;-.25,-1.299,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.25,3.8971,0;-2.5,-.366,0;-2.5,-1.366,0;-3,-.866,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-3,-8.866,0;-2,-8.866,0;-2.5,-9.366,0;-2.5,-4.366,0;-2.5,-5.366,0;-3,-4.866,0;-6,-6.866,0;-7,-6.866,0;-6.5,-6.366,0;-7.5,-7.366,0;-7.5,-8.366,0;-8,-7.866,0;-.067,1.116,0;-.933,.616,0;-1.067,2.8481,0;-1.933,2.3481,0;-1,-6.866,0;-2,-6.866,0;-4.5,-7.366,0;-4.5,-8.366,0;-1.5,-8.366,0;-1,-7.866,0;-1,-5.866,0;-2,-5.866,0;-3.5,-8.366,0;-3.5,-7.366,0;-2,-3.866,0;-1,-3.866,0;-1,-2.866,0;-2,-2.866,0;-5.5,-7.366,0;-5.5,-8.366,0;-1.5,-.366,0;-1.433,1.4821,0;-2.5,-7.366,0;-1,-4.866,0;-2,-1.866,0;-.25,-2.299,0;-6.933,-9.116,0;

Duplicates ChEBI192215_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192215_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192215_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192215_s0.sdf

Formula	C₂₅H₅₀O₂
MW	382.67
InChIKey	LVOIAUYYMRCVLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	18
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	7.93
logP	7.1397
PSA	40.46
MR	124.177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.30118
PM7_Total_Energy_ev	-4338.87557
PM7_Electronic_Energy_ev	-46056.99552
PM7_Dipole_Debye	2.50541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	1.248
PM7_COSMO_Area_square_ang	416.95
PM7_COSMO_Volue_cubic_ang	602.65
PM7_Electron_Affinity_ev	-1.248
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	10.629
PM7_Global_Hardness_ev	5.3145
PM7_Global_Softness_ev	0.1881644557343118
PM7_Chemical_Potential_ev	-4.0665
PM7_Electronigativity_ev	4.0665
PM7_Back_Donation_Energy_ev	-1.328625
PM7_Electrophilicity_ev	1.5557834462320068
OPENEYE_Name	(~{E},6~{S},10~{R},13~{S},14~{R},18~{R})-2,6,10,14,18-pentamethylicos-15-ene-2,13-diol
SMILES	C(=CC(C)C(CCC(C)CCCC(C)CCCC(C)(C)O)O)CC(C)CC
Canonical_SMILES	CC[C@H](C/C=C/[C@H]([C@H](CC[C@@H](CCC[C@@H](CCCC(O)(C)C)C)C)O)C)C
InChI	1/C25H50O2/c1-8-20(2)12-10-16-23(5)24(26)18-17-22(4)14-9-13-21(3)15-11-19-25(6,7)27/h10,16,20-24,26-27H,8-9,11-15,17-19H2,1-7H3
InChI_3D	1S/C25H50O2/c1-8-20(2)12-10-16-23(5)24(26)18-17-22(4)14-9-13-21(3)15-11-19-25(6,7)27/h10,16,20-24,26-27H,8-9,11-15,17-19H2,1-7H3/b16-10+/t20-,21+,22-,23-,24+/m1/s1
AuxInfo	1/0/N:3,5,6,7,4,8,9,11,12,1,13,10,14,15,16,2,17,18,19,21,22,23,20,24,25,26,27/E:(6,7)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s3;;;s12;s12;s13;;s17;s13;s2s4;s5s10s11;s6s14s16;s7s15s17;s18s20;s8s9s19;s24;s25;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;-.5,-.866,0;-2,3.4641,0;-2.5,-.866,0;-.134,2.2321,0;-2.5,-8.866,0;-2.5,-4.866,0;-6.5,-6.866,0;-7.5,-7.866,0;-.5,.866,0;-1.5,2.5981,0;-1.5,-6.866,0;-4.5,-7.866,0;-1.5,-7.866,0;-1.5,-5.866,0;-3.5,-7.866,0;-1.5,-3.866,0;-1.5,-2.866,0;-5.5,-7.866,0;-1.5,-.866,0;-1,1.7321,0;-2.5,-7.866,0;-1.5,-4.866,0;-1.5,-1.866,0;-6.5,-7.866,0;-.5,-1.866,0;-6.5,-8.866,0;.5,0,0;-.25,-1.299,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.25,3.8971,0;-2.5,-.366,0;-2.5,-1.366,0;-3,-.866,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-3,-8.866,0;-2,-8.866,0;-2.5,-9.366,0;-2.5,-4.366,0;-2.5,-5.366,0;-3,-4.866,0;-6,-6.866,0;-7,-6.866,0;-6.5,-6.366,0;-7.5,-7.366,0;-7.5,-8.366,0;-8,-7.866,0;-.067,1.116,0;-.933,.616,0;-1.067,2.8481,0;-1.933,2.3481,0;-1,-6.866,0;-2,-6.866,0;-4.5,-7.366,0;-4.5,-8.366,0;-1.5,-8.366,0;-1,-7.866,0;-1,-5.866,0;-2,-5.866,0;-3.5,-8.366,0;-3.5,-7.366,0;-2,-3.866,0;-1,-3.866,0;-1,-2.866,0;-2,-2.866,0;-5.5,-7.366,0;-5.5,-8.366,0;-1.5,-.366,0;-1.433,1.4821,0;-2.5,-7.366,0;-1,-4.866,0;-2,-1.866,0;-.25,-2.299,0;-6.933,-9.116,0;
Duplicates	ChEBI192215_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192215_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192215_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192215_s0.sdf