CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102185_p0 (2341)

Formula C₁₅H₂₇NO₇P₂

MW 395.33

InChIKey OKFIRBCEMYAXRP-LQMWNUAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 1.7228

PSA 158.15

MR 95.934

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.29991

PM7_Total_Energy_ev -4815.31827

PM7_Electronic_Energy_ev -35143.30361

PM7_Dipole_Debye 3.63922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -0.202

PM7_COSMO_Area_square_ang 400.41

PM7_COSMO_Volue_cubic_ang 463.32

PM7_Electron_Affinity_ev 0.202

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -4.476

PM7_Electronigativity_ev 4.476

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 2.3437735142723444

OPENEYE_Name [1-hydroxy-3-[methyl(5-phenylpentyl)amino]-1-phosphono-propyl]phosphonic acid

SMILES c1ccc(cc1)CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES CN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCCCCc1ccccc1

InChI 1/C15H27NO7P2/c1-16(12-7-3-6-10-14-8-4-2-5-9-14)13-11-15(17,24(18,19)20)25(21,22)23/h2,4-5,8-9,17H,3,6-7,10-13H2,1H3,(H2,18,19,20)(H2,21,22,23)/f/h18-19,21-22H

InChI_3D 1S/C15H27NO7P2/c1-16(12-7-3-6-10-14-8-4-2-5-9-14)13-11-15(17,24(18,19)20)25(21,22)23/h2,4-5,8-9,17H,3,6-7,10-13H2,1H3,(H2,18,19,20)(H2,21,22,23)

AuxInfo 1/1/N:7,1,10,2,3,9,11,4,5,8,12,13,14,6,15,16,19,17,20,21,18,22,23,24,25/E:(4,5)(8,9)(18,19,20,21,22,23)(24,25)/gE:(1,2)/F:7,1,10,2,3,9,11,4,5,8,12,13,14,6,15,16,19,20,21,17,22,23,18,24,25/E:(4,5)(8,9)(18,19,21,22)(20,23)(24,25)/rA:52cCCCCCCCCCCCCCCCNOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;s10;;s11;s12;s12;s7s13s14;;;s15;;;;;s15d17s20s21;s15d18s22s23;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,8.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;-1.7321,9.0104,0;0,7.0104,0;-.866,8.5104,0;-2.5981,9.5104,0;0,8.0104,0;-2.9641,10.8764,0;-2.9641,10.8764,0;-3.0981,8.6444,0;-1.2321,9.8764,0;-1.5981,11.2424,0;-3.9641,9.1444,0;-4.3301,10.5104,0;-2.0981,10.3764,0;-3.4641,10.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,8.9434,0;1.116,8.0774,0;1.299,8.7604,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-1.9821,8.5774,0;-1.4821,9.4434,0;-.5,7.0104,0;.5,7.0104,0;-.616,8.9434,0;-1.116,8.0774,0;-2.8481,8.2114,0;-.799,10.1264,0;-1.8481,11.6755,0;-4.4641,9.1444,0;-4.3301,11.0104,0;

Duplicates CHEMBL102185_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102185_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102185_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102185_p0.sdf

Formula	C₁₅H₂₇NO₇P₂
MW	395.33
InChIKey	OKFIRBCEMYAXRP-LQMWNUAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	1.7228
PSA	158.15
MR	95.934
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.29991
PM7_Total_Energy_ev	-4815.31827
PM7_Electronic_Energy_ev	-35143.30361
PM7_Dipole_Debye	3.63922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-0.202
PM7_COSMO_Area_square_ang	400.41
PM7_COSMO_Volue_cubic_ang	463.32
PM7_Electron_Affinity_ev	0.202
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-4.476
PM7_Electronigativity_ev	4.476
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	2.3437735142723444
OPENEYE_Name	[1-hydroxy-3-[methyl(5-phenylpentyl)amino]-1-phosphono-propyl]phosphonic acid
SMILES	c1ccc(cc1)CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	CN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCCCCc1ccccc1
InChI	1/C15H27NO7P2/c1-16(12-7-3-6-10-14-8-4-2-5-9-14)13-11-15(17,24(18,19)20)25(21,22)23/h2,4-5,8-9,17H,3,6-7,10-13H2,1H3,(H2,18,19,20)(H2,21,22,23)/f/h18-19,21-22H
InChI_3D	1S/C15H27NO7P2/c1-16(12-7-3-6-10-14-8-4-2-5-9-14)13-11-15(17,24(18,19)20)25(21,22)23/h2,4-5,8-9,17H,3,6-7,10-13H2,1H3,(H2,18,19,20)(H2,21,22,23)
AuxInfo	1/1/N:7,1,10,2,3,9,11,4,5,8,12,13,14,6,15,16,19,17,20,21,18,22,23,24,25/E:(4,5)(8,9)(18,19,20,21,22,23)(24,25)/gE:(1,2)/F:7,1,10,2,3,9,11,4,5,8,12,13,14,6,15,16,19,20,21,17,22,23,18,24,25/E:(4,5)(8,9)(18,19,21,22)(20,23)(24,25)/rA:52cCCCCCCCCCCCCCCCNOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;s10;;s11;s12;s12;s7s13s14;;;s15;;;;;s15d17s20s21;s15d18s22s23;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,8.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;-1.7321,9.0104,0;0,7.0104,0;-.866,8.5104,0;-2.5981,9.5104,0;0,8.0104,0;-2.9641,10.8764,0;-2.9641,10.8764,0;-3.0981,8.6444,0;-1.2321,9.8764,0;-1.5981,11.2424,0;-3.9641,9.1444,0;-4.3301,10.5104,0;-2.0981,10.3764,0;-3.4641,10.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.616,8.9434,0;1.116,8.0774,0;1.299,8.7604,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-1.9821,8.5774,0;-1.4821,9.4434,0;-.5,7.0104,0;.5,7.0104,0;-.616,8.9434,0;-1.116,8.0774,0;-2.8481,8.2114,0;-.799,10.1264,0;-1.8481,11.6755,0;-4.4641,9.1444,0;-4.3301,11.0104,0;
Duplicates	CHEMBL102185_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102185_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102185_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102185_p0.sdf