CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111370 (12378)

Formula C₁₅H₃₄O₆P₂

MW 372.38

InChIKey AROMOXSCAOFSNH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 5.8151

PSA 90.68

MR 95.886

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.05973

PM7_Total_Energy_ev -4428.11298

PM7_Electronic_Energy_ev -35618.95411

PM7_Dipole_Debye 2.19732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev 0.243

PM7_COSMO_Area_square_ang 400.24

PM7_COSMO_Volue_cubic_ang 475.94

PM7_Electron_Affinity_ev -0.243

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 9.223

PM7_Global_Hardness_ev 4.6115

PM7_Global_Softness_ev 0.21684918139434023

PM7_Chemical_Potential_ev -4.3685

PM7_Electronigativity_ev 4.3685

PM7_Back_Donation_Energy_ev -1.152875

PM7_Electrophilicity_ev 2.069152363656077

OPENEYE_Name 1,1-bis(diethoxyphosphoryl)heptane

SMILES CCCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC

Canonical_SMILES CCCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC

InChI 1/C15H34O6P2/c1-6-11-12-13-14-15(22(16,18-7-2)19-8-3)23(17,20-9-4)21-10-5/h15H,6-14H2,1-5H3

InChI_3D 1S/C15H34O6P2/c1-6-11-12-13-14-15(22(16,18-7-2)19-8-3)23(17,20-9-4)21-10-5/h15H,6-14H2,1-5H3

AuxInfo 1/0/N:1,2,3,4,5,6,11,12,13,14,7,8,9,10,15,16,17,18,19,20,21,22,23/E:(2,3,4,5)(7,8,9,10)(16,17)(18,19,20,21)(22,23)/rA:57nCCCCCCCCCCCCCCCOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s8;s9;s2;s3;s4;s5;s10;;;s11;s12;s13;s14;s15d16s18s19;s15d17s20s21;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;7,3,0;5,5,0;6,-2,0;9,1,0;0,1,0;1,1,0;2,1,0;3,1,0;4,1,0;7,2,0;5,4,0;6,-1,0;8,1,0;5,1,0;4,2,0;6,2,0;6,2,0;5,3,0;6,0,0;7,1,0;5,2,0;6,1,0;.5,0,0;0,-.5,0;-.5,0,0;7.5,3,0;6.5,3,0;7,3.5,0;4.5,5,0;5.5,5,0;5,5.5,0;6.5,-2,0;5.5,-2,0;6,-2.5,0;9,1.5,0;9,.5,0;9.5,1,0;0,1.5,0;-.5,1,0;1,.5,0;1,1.5,0;2,.5,0;2,1.5,0;3,1.5,0;3,.5,0;4,1.5,0;4,.5,0;7,1.5,0;7.5,2,0;5.5,4,0;4.5,4,0;5.5,-1,0;6.5,-1,0;8,.5,0;8,1.5,0;5,.5,0;

Duplicates CHEMBL111370

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111370.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111370.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111370.sdf

Formula	C₁₅H₃₄O₆P₂
MW	372.38
InChIKey	AROMOXSCAOFSNH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	5.8151
PSA	90.68
MR	95.886
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.05973
PM7_Total_Energy_ev	-4428.11298
PM7_Electronic_Energy_ev	-35618.95411
PM7_Dipole_Debye	2.19732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	0.243
PM7_COSMO_Area_square_ang	400.24
PM7_COSMO_Volue_cubic_ang	475.94
PM7_Electron_Affinity_ev	-0.243
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	9.223
PM7_Global_Hardness_ev	4.6115
PM7_Global_Softness_ev	0.21684918139434023
PM7_Chemical_Potential_ev	-4.3685
PM7_Electronigativity_ev	4.3685
PM7_Back_Donation_Energy_ev	-1.152875
PM7_Electrophilicity_ev	2.069152363656077
OPENEYE_Name	1,1-bis(diethoxyphosphoryl)heptane
SMILES	CCCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC
Canonical_SMILES	CCCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChI	1/C15H34O6P2/c1-6-11-12-13-14-15(22(16,18-7-2)19-8-3)23(17,20-9-4)21-10-5/h15H,6-14H2,1-5H3
InChI_3D	1S/C15H34O6P2/c1-6-11-12-13-14-15(22(16,18-7-2)19-8-3)23(17,20-9-4)21-10-5/h15H,6-14H2,1-5H3
AuxInfo	1/0/N:1,2,3,4,5,6,11,12,13,14,7,8,9,10,15,16,17,18,19,20,21,22,23/E:(2,3,4,5)(7,8,9,10)(16,17)(18,19,20,21)(22,23)/rA:57nCCCCCCCCCCCCCCCOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s8;s9;s2;s3;s4;s5;s10;;;s11;s12;s13;s14;s15d16s18s19;s15d17s20s21;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;7,3,0;5,5,0;6,-2,0;9,1,0;0,1,0;1,1,0;2,1,0;3,1,0;4,1,0;7,2,0;5,4,0;6,-1,0;8,1,0;5,1,0;4,2,0;6,2,0;6,2,0;5,3,0;6,0,0;7,1,0;5,2,0;6,1,0;.5,0,0;0,-.5,0;-.5,0,0;7.5,3,0;6.5,3,0;7,3.5,0;4.5,5,0;5.5,5,0;5,5.5,0;6.5,-2,0;5.5,-2,0;6,-2.5,0;9,1.5,0;9,.5,0;9.5,1,0;0,1.5,0;-.5,1,0;1,.5,0;1,1.5,0;2,.5,0;2,1.5,0;3,1.5,0;3,.5,0;4,1.5,0;4,.5,0;7,1.5,0;7.5,2,0;5.5,4,0;4.5,4,0;5.5,-1,0;6.5,-1,0;8,.5,0;8,1.5,0;5,.5,0;
Duplicates	CHEMBL111370
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111370.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111370.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111370.sdf