CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186985 (101447)

Formula C₁₈H₃₆O₄

MW 316.48

InChIKey RPZTXVGKOKEMMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 19

Unbranched_Chain 13

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.1942

PSA 69.92

MR 92.7364

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.39074

PM7_Total_Energy_ev -3878.83098

PM7_Electronic_Energy_ev -30817.6688

PM7_Dipole_Debye 2.77654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.748

PM7_LUMO_Energy_ev 0.976

PM7_COSMO_Area_square_ang 388.47

PM7_COSMO_Volue_cubic_ang 459.77

PM7_Electron_Affinity_ev -0.976

PM7_Ionization_Energy_ev 9.748

PM7_Energy_Gap_ev 10.724

PM7_Global_Hardness_ev 5.362

PM7_Global_Softness_ev 0.18649757553151808

PM7_Chemical_Potential_ev -4.386

PM7_Electronigativity_ev 4.386

PM7_Back_Donation_Energy_ev -1.3405

PM7_Electrophilicity_ev 1.7938265572547556

OPENEYE_Name (2~{S})-3-[(~{Z},2~{R})-2-hydroxypentadec-4-enoxy]propane-1,2-diol

SMILES C(=CCC(COCC(CO)O)O)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCC/C=CC[C@H](COC[C@H](CO)O)O

InChI 1/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)15-22-16-18(21)14-19/h11-12,17-21H,2-10,13-16H2,1H3

InChI_3D 1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)15-22-16-18(21)14-19/h11-12,17-21H,2-10,13-16H2,1H3/b12-11-/t17-,18+/m1/s1

AuxInfo 1/0/N:3,6,8,10,12,13,11,9,7,4,1,2,5,14,15,16,17,18,19,20,21,22/rA:58cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11s12;;;;s5s15;s14s16;s14;s17;s18;s15s16;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:;-.5,-.866,0;-5,8.6603,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;-1,1.7321,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;3,-6.9282,0;1,-3.4641,0;2,-5.1962,0;.5,-2.5981,0;2.5,-6.0622,0;3.5,-7.7942,0;1.366,-2.0981,0;1.634,-6.5622,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;3.433,-6.6782,0;2.567,-7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;.067,-2.8481,0;2.933,-5.8122,0;4,-7.7942,0;1.366,-1.5981,0;1.634,-7.0622,0;

Duplicates ChEBI186985

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186985.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186985.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186985.sdf

Formula	C₁₈H₃₆O₄
MW	316.48
InChIKey	RPZTXVGKOKEMMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	19
Unbranched_Chain	13
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.1942
PSA	69.92
MR	92.7364
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.39074
PM7_Total_Energy_ev	-3878.83098
PM7_Electronic_Energy_ev	-30817.6688
PM7_Dipole_Debye	2.77654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.748
PM7_LUMO_Energy_ev	0.976
PM7_COSMO_Area_square_ang	388.47
PM7_COSMO_Volue_cubic_ang	459.77
PM7_Electron_Affinity_ev	-0.976
PM7_Ionization_Energy_ev	9.748
PM7_Energy_Gap_ev	10.724
PM7_Global_Hardness_ev	5.362
PM7_Global_Softness_ev	0.18649757553151808
PM7_Chemical_Potential_ev	-4.386
PM7_Electronigativity_ev	4.386
PM7_Back_Donation_Energy_ev	-1.3405
PM7_Electrophilicity_ev	1.7938265572547556
OPENEYE_Name	(2~{S})-3-[(~{Z},2~{R})-2-hydroxypentadec-4-enoxy]propane-1,2-diol
SMILES	C(=CCC(COCC(CO)O)O)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=CC[C@H](COC[C@H](CO)O)O
InChI	1/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)15-22-16-18(21)14-19/h11-12,17-21H,2-10,13-16H2,1H3
InChI_3D	1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)15-22-16-18(21)14-19/h11-12,17-21H,2-10,13-16H2,1H3/b12-11-/t17-,18+/m1/s1
AuxInfo	1/0/N:3,6,8,10,12,13,11,9,7,4,1,2,5,14,15,16,17,18,19,20,21,22/rA:58cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11s12;;;;s5s15;s14s16;s14;s17;s18;s15s16;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:;-.5,-.866,0;-5,8.6603,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;-1,1.7321,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;3,-6.9282,0;1,-3.4641,0;2,-5.1962,0;.5,-2.5981,0;2.5,-6.0622,0;3.5,-7.7942,0;1.366,-2.0981,0;1.634,-6.5622,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;3.433,-6.6782,0;2.567,-7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;.067,-2.8481,0;2.933,-5.8122,0;4,-7.7942,0;1.366,-1.5981,0;1.634,-7.0622,0;
Duplicates	ChEBI186985
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186985.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186985.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186985.sdf