CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106215_s0 (6535)

Formula C₁₅H₁₇O₃P

MW 276.27

InChIKey GKEBQWSROZOYSD-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.5382

PSA 67.34

MR 76.4961

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.65471

PM7_Total_Energy_ev -3135.55967

PM7_Electronic_Energy_ev -20451.99777

PM7_Dipole_Debye 1.63807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev 0.01

PM7_COSMO_Area_square_ang 298.36

PM7_COSMO_Volue_cubic_ang 335.83

PM7_Electron_Affinity_ev -0.01

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 9.386

PM7_Global_Hardness_ev 4.693

PM7_Global_Softness_ev 0.21308331557639038

PM7_Chemical_Potential_ev -4.683

PM7_Electronigativity_ev 4.683

PM7_Back_Donation_Energy_ev -1.17325

PM7_Electrophilicity_ev 2.336510654165779

OPENEYE_Name [(1~{S})-1,3-diphenylpropyl]phosphonic acid

SMILES c1ccc(cc1)CCC(c2ccccc2)P(=O)(O)O

Canonical_SMILES OP(=O)([C@H](c1ccccc1)CCc1ccccc1)O

InChI 1/C15H17O3P/c16-19(17,18)15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H2,16,17,18)/f/h16-17H

InChI_3D 1S/C15H17O3P/c16-19(17,18)15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H2,16,17,18)/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,19/E:(3,4)(5,6)(7,8)(9,10)(16,17,18)/F:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,17,18,16,19/E:(3,4)(5,6)(7,8)(9,10)(16,17)/rA:36cCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s13;s12s14;;;;s15d16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s17;s18;/rC:;-3.7604,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,5.8779,0;-3.2629,4.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,5.8779,0;-2.2577,4.1429,0;0,2.0104,0;-1.75,5.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;1,4.0104,0;1,6.0104,0;2,5.0104,0;1,5.0104,0;0,-.5,0;-4.2604,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,6.3105,0;-3.5135,3.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,6.3116,0;-2.009,3.7092,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;0,5.5104,0;1.433,6.2604,0;2.25,4.5774,0;

Duplicates CHEMBL106215_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106215_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106215_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106215_s0.sdf

Formula	C₁₅H₁₇O₃P
MW	276.27
InChIKey	GKEBQWSROZOYSD-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.5382
PSA	67.34
MR	76.4961
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.65471
PM7_Total_Energy_ev	-3135.55967
PM7_Electronic_Energy_ev	-20451.99777
PM7_Dipole_Debye	1.63807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	0.01
PM7_COSMO_Area_square_ang	298.36
PM7_COSMO_Volue_cubic_ang	335.83
PM7_Electron_Affinity_ev	-0.01
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	9.386
PM7_Global_Hardness_ev	4.693
PM7_Global_Softness_ev	0.21308331557639038
PM7_Chemical_Potential_ev	-4.683
PM7_Electronigativity_ev	4.683
PM7_Back_Donation_Energy_ev	-1.17325
PM7_Electrophilicity_ev	2.336510654165779
OPENEYE_Name	[(1~{S})-1,3-diphenylpropyl]phosphonic acid
SMILES	c1ccc(cc1)CCC(c2ccccc2)P(=O)(O)O
Canonical_SMILES	OP(=O)([C@H](c1ccccc1)CCc1ccccc1)O
InChI	1/C15H17O3P/c16-19(17,18)15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H2,16,17,18)/f/h16-17H
InChI_3D	1S/C15H17O3P/c16-19(17,18)15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H2,16,17,18)/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17,18,19/E:(3,4)(5,6)(7,8)(9,10)(16,17,18)/F:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,17,18,16,19/E:(3,4)(5,6)(7,8)(9,10)(16,17)/rA:36cCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s13;s12s14;;;;s15d16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s17;s18;/rC:;-3.7604,5.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,5.8779,0;-3.2629,4.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,5.8779,0;-2.2577,4.1429,0;0,2.0104,0;-1.75,5.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;1,4.0104,0;1,6.0104,0;2,5.0104,0;1,5.0104,0;0,-.5,0;-4.2604,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,6.3105,0;-3.5135,3.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,6.3116,0;-2.009,3.7092,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;0,5.5104,0;1.433,6.2604,0;2.25,4.5774,0;
Duplicates	CHEMBL106215_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106215_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106215_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106215_s0.sdf