CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189785_s0 (103928)

Formula C₁₁H₂₃O₇P

MW 298.27

InChIKey VOEQFNGSVZKIOT-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 1.3603

PSA 123.1

MR 69.5099

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.60882

PM7_Total_Energy_ev -3908.48372

PM7_Electronic_Energy_ev -23663.92982

PM7_Dipole_Debye 4.24195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.001

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 337.77

PM7_COSMO_Volue_cubic_ang 350.99

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 10.001

PM7_Energy_Gap_ev 9.848

PM7_Global_Hardness_ev 4.924

PM7_Global_Softness_ev 0.20308692120227456

PM7_Chemical_Potential_ev -5.077

PM7_Electronigativity_ev 5.077

PM7_Back_Donation_Energy_ev -1.231

PM7_Electrophilicity_ev 2.617377030869212

OPENEYE_Name [(2~{S})-2-hydroxy-3-phosphonooxy-propyl] octanoate

SMILES C(=O)(CCCCCCC)OCC(COP(=O)(O)O)O

Canonical_SMILES CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)O

InChI 1/C11H23O7P/c1-2-3-4-5-6-7-11(13)17-8-10(12)9-18-19(14,15)16/h10,12H,2-9H2,1H3,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C11H23O7P/c1-2-3-4-5-6-7-11(13)17-8-10(12)9-18-19(14,15)16/h10,12H,2-9H2,1H3,(H2,14,15,16)/t10-/m0/s1

AuxInfo 1/1/N:2,4,6,8,7,5,3,9,10,11,1,14,12,13,15,16,17,18,19/E:(14,15,16)/F:2,4,6,8,7,5,3,9,10,11,1,14,12,15,16,13,17,18,19/E:(14,15)/rA:42cCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;;;s9s10;d1;;s11;;;s1s9;s10;d13s15s16s18;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;/rC:;-5.6962,2.134,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;2.5,6.0622,0;-.366,3.0981,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;1.5,4.3301,0;2,5.1962,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;-.799,2.8481,0;3.299,4.9462,0;.701,5.4462,0;

Duplicates ChEBI189785_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189785_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189785_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189785_s0.sdf

Formula	C₁₁H₂₃O₇P
MW	298.27
InChIKey	VOEQFNGSVZKIOT-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	1.3603
PSA	123.1
MR	69.5099
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.60882
PM7_Total_Energy_ev	-3908.48372
PM7_Electronic_Energy_ev	-23663.92982
PM7_Dipole_Debye	4.24195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.001
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	337.77
PM7_COSMO_Volue_cubic_ang	350.99
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	10.001
PM7_Energy_Gap_ev	9.848
PM7_Global_Hardness_ev	4.924
PM7_Global_Softness_ev	0.20308692120227456
PM7_Chemical_Potential_ev	-5.077
PM7_Electronigativity_ev	5.077
PM7_Back_Donation_Energy_ev	-1.231
PM7_Electrophilicity_ev	2.617377030869212
OPENEYE_Name	[(2~{S})-2-hydroxy-3-phosphonooxy-propyl] octanoate
SMILES	C(=O)(CCCCCCC)OCC(COP(=O)(O)O)O
Canonical_SMILES	CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)O
InChI	1/C11H23O7P/c1-2-3-4-5-6-7-11(13)17-8-10(12)9-18-19(14,15)16/h10,12H,2-9H2,1H3,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C11H23O7P/c1-2-3-4-5-6-7-11(13)17-8-10(12)9-18-19(14,15)16/h10,12H,2-9H2,1H3,(H2,14,15,16)/t10-/m0/s1
AuxInfo	1/1/N:2,4,6,8,7,5,3,9,10,11,1,14,12,13,15,16,17,18,19/E:(14,15,16)/F:2,4,6,8,7,5,3,9,10,11,1,14,12,15,16,13,17,18,19/E:(14,15)/rA:42cCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;;;s9s10;d1;;s11;;;s1s9;s10;d13s15s16s18;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;s16;/rC:;-5.6962,2.134,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;2.5,6.0622,0;-.366,3.0981,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;1.5,4.3301,0;2,5.1962,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;-.799,2.8481,0;3.299,4.9462,0;.701,5.4462,0;
Duplicates	ChEBI189785_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189785_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189785_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189785_s0.sdf