CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187315 (101745)

Formula C₁₉H₃₈O₄

MW 330.51

InChIKey FHBRERJCIAVZRP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 19

Unbranched_Chain 13

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 3.8483

PSA 58.92

MR 97.4666

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.14203

PM7_Total_Energy_ev -4028.27004

PM7_Electronic_Energy_ev -33342.63817

PM7_Dipole_Debye 3.64387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev 1.27

PM7_COSMO_Area_square_ang 406.49

PM7_COSMO_Volue_cubic_ang 475.34

PM7_Electron_Affinity_ev -1.27

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 10.746

PM7_Global_Hardness_ev 5.373

PM7_Global_Softness_ev 0.18611576400521124

PM7_Chemical_Potential_ev -4.103

PM7_Electronigativity_ev 4.103

PM7_Back_Donation_Energy_ev -1.34325

PM7_Electrophilicity_ev 1.5665930578820026

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

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

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

InChI 1/C19H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(22-2)17-23-16-18(21)15-20/h12-13,18-21H,3-11,14-17H2,1-2H3

InChI_3D 1S/C19H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(22-2)17-23-16-18(21)15-20/h12-13,18-21H,3-11,14-17H2,1-2H3/b13-12-/t18-,19+/m0/s1

AuxInfo 1/0/N:3,4,7,9,11,13,14,12,10,8,5,1,2,6,15,17,16,19,18,20,21,22,23/rA:61cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s7;s8;s9;s10;s11;s12s13;;;;s6s16;s15s17;s15;s19;s4s18;s16s17;s1;s2;s3;s3;s3;s4;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;s17;s18;s19;s20;s21;/rC:;-.5,-.866,0;-5,8.6603,0;-2.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-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;-7.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-2.5,-.866,0;-6.5,-.866,0;-8.5,-.866,0;-6.5,.134,0;-2.5,-1.866,0;-4.5,-.866,0;.5,0,0;-.25,-1.299,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-2,-2.866,0;-3,-2.866,0;-2.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-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;-7.5,-1.366,0;-7.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-2.5,-.366,0;-6.5,-1.366,0;-8.75,-1.299,0;-6.933,.384,0;

Duplicates ChEBI187315

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187315.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187315.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187315.sdf

Formula	C₁₉H₃₈O₄
MW	330.51
InChIKey	FHBRERJCIAVZRP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	19
Unbranched_Chain	13
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	3.8483
PSA	58.92
MR	97.4666
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.14203
PM7_Total_Energy_ev	-4028.27004
PM7_Electronic_Energy_ev	-33342.63817
PM7_Dipole_Debye	3.64387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	1.27
PM7_COSMO_Area_square_ang	406.49
PM7_COSMO_Volue_cubic_ang	475.34
PM7_Electron_Affinity_ev	-1.27
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	10.746
PM7_Global_Hardness_ev	5.373
PM7_Global_Softness_ev	0.18611576400521124
PM7_Chemical_Potential_ev	-4.103
PM7_Electronigativity_ev	4.103
PM7_Back_Donation_Energy_ev	-1.34325
PM7_Electrophilicity_ev	1.5665930578820026
OPENEYE_Name	(2~{S})-3-[(~{Z},2~{R})-2-methoxypentadec-4-enoxy]propane-1,2-diol
SMILES	C(=CCC(COCC(CO)O)OC)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=CC[C@H](COC[C@H](CO)O)OC
InChI	1/C19H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(22-2)17-23-16-18(21)15-20/h12-13,18-21H,3-11,14-17H2,1-2H3
InChI_3D	1S/C19H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(22-2)17-23-16-18(21)15-20/h12-13,18-21H,3-11,14-17H2,1-2H3/b13-12-/t18-,19+/m0/s1
AuxInfo	1/0/N:3,4,7,9,11,13,14,12,10,8,5,1,2,6,15,17,16,19,18,20,21,22,23/rA:61cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s5;s7;s8;s9;s10;s11;s12s13;;;;s6s16;s15s17;s15;s19;s4s18;s16s17;s1;s2;s3;s3;s3;s4;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;s17;s18;s19;s20;s21;/rC:;-.5,-.866,0;-5,8.6603,0;-2.5,-2.866,0;-.5,.866,0;-1.5,-.866,0;-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;-7.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-2.5,-.866,0;-6.5,-.866,0;-8.5,-.866,0;-6.5,.134,0;-2.5,-1.866,0;-4.5,-.866,0;.5,0,0;-.25,-1.299,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-2,-2.866,0;-3,-2.866,0;-2.5,-3.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-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;-7.5,-1.366,0;-7.5,-.366,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-2.5,-.366,0;-6.5,-1.366,0;-8.75,-1.299,0;-6.933,.384,0;
Duplicates	ChEBI187315
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187315.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187315.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187315.sdf