CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101230_p0 (1308)

Formula C₁₃H₂₂ClNO₇P₂

MW 401.72

InChIKey SWSUALNPDWCMMY-UCSXNXESNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 14

Unbranched_Chain 3

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 3.3

logP 1.596

PSA 158.15

MR 91.33

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.32238

PM7_Total_Energy_ev -4769.00185

PM7_Electronic_Energy_ev -34534.11142

PM7_Dipole_Debye 5.42755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 362.05

PM7_COSMO_Volue_cubic_ang 441.78

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 2.447860386585934

OPENEYE_Name [3-[3-(4-chlorophenyl)propyl-methyl-amino]-1-hydroxy-1-phosphono-propyl]phosphonic acid

SMILES c1cc(ccc1CCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O)Cl

Canonical_SMILES CN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCCc1ccc(cc1)Cl

InChI 1/C13H22ClNO7P2/c1-15(9-2-3-11-4-6-12(14)7-5-11)10-8-13(16,23(17,18)19)24(20,21)22/h4-7,16H,2-3,8-10H2,1H3,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H

InChI_3D 1S/C13H22ClNO7P2/c1-15(9-2-3-11-4-6-12(14)7-5-11)10-8-13(16,23(17,18)19)24(20,21)22/h4-7,16H,2-3,8-10H2,1H3,(H2,17,18,19)(H2,20,21,22)

AuxInfo 1/1/N:7,9,8,1,2,3,4,10,11,12,5,6,13,24,14,17,15,18,19,16,20,21,22,23/E:(4,5)(6,7)(17,18,19,20,21,22)(23,24)/gE:(1,2)/F:7,9,8,1,2,3,4,10,11,12,5,6,13,24,14,17,18,19,15,20,21,16,22,23/E:(4,5)(6,7)(17,18,20,21)(19,22)(23,24)/rA:46cCCCCCCCCCCCCCNOOOOOOOPPClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;;s9;s10;s10;s7s11s12;;;s13;;;;;s13d15s18s19;s13d16s20s21;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-4.5,0;0,-1,0;0,-2,0;1.7321,-5,0;0,-3,0;.866,-4.5,0;2.5981,-5.5,0;0,-4,0;2.9641,-6.866,0;2.9641,-6.866,0;3.0981,-4.634,0;1.2321,-5.866,0;1.5981,-7.2321,0;3.9641,-5.134,0;4.3301,-6.5,0;2.0981,-6.366,0;3.4641,-6,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-4.933,0;-1.116,-4.067,0;-1.299,-4.75,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;1.9821,-4.567,0;1.4821,-5.433,0;.5,-3,0;-.5,-3,0;.616,-4.933,0;1.116,-4.067,0;2.8481,-4.201,0;.799,-6.116,0;1.8481,-7.6651,0;4.4641,-5.134,0;4.3301,-7,0;

Duplicates CHEMBL101230_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101230_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101230_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101230_p0.sdf

Formula	C₁₃H₂₂ClNO₇P₂
MW	401.72
InChIKey	SWSUALNPDWCMMY-UCSXNXESNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	14
Unbranched_Chain	3
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	3.3
logP	1.596
PSA	158.15
MR	91.33
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.32238
PM7_Total_Energy_ev	-4769.00185
PM7_Electronic_Energy_ev	-34534.11142
PM7_Dipole_Debye	5.42755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	362.05
PM7_COSMO_Volue_cubic_ang	441.78
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	2.447860386585934
OPENEYE_Name	[3-[3-(4-chlorophenyl)propyl-methyl-amino]-1-hydroxy-1-phosphono-propyl]phosphonic acid
SMILES	c1cc(ccc1CCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O)Cl
Canonical_SMILES	CN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCCc1ccc(cc1)Cl
InChI	1/C13H22ClNO7P2/c1-15(9-2-3-11-4-6-12(14)7-5-11)10-8-13(16,23(17,18)19)24(20,21)22/h4-7,16H,2-3,8-10H2,1H3,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H
InChI_3D	1S/C13H22ClNO7P2/c1-15(9-2-3-11-4-6-12(14)7-5-11)10-8-13(16,23(17,18)19)24(20,21)22/h4-7,16H,2-3,8-10H2,1H3,(H2,17,18,19)(H2,20,21,22)
AuxInfo	1/1/N:7,9,8,1,2,3,4,10,11,12,5,6,13,24,14,17,15,18,19,16,20,21,22,23/E:(4,5)(6,7)(17,18,19,20,21,22)(23,24)/gE:(1,2)/F:7,9,8,1,2,3,4,10,11,12,5,6,13,24,14,17,18,19,15,20,21,16,22,23/E:(4,5)(6,7)(17,18,20,21)(19,22)(23,24)/rA:46cCCCCCCCCCCCCCNOOOOOOOPPClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;;s9;s10;s10;s7s11s12;;;s13;;;;;s13d15s18s19;s13d16s20s21;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-4.5,0;0,-1,0;0,-2,0;1.7321,-5,0;0,-3,0;.866,-4.5,0;2.5981,-5.5,0;0,-4,0;2.9641,-6.866,0;2.9641,-6.866,0;3.0981,-4.634,0;1.2321,-5.866,0;1.5981,-7.2321,0;3.9641,-5.134,0;4.3301,-6.5,0;2.0981,-6.366,0;3.4641,-6,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-4.933,0;-1.116,-4.067,0;-1.299,-4.75,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;1.9821,-4.567,0;1.4821,-5.433,0;.5,-3,0;-.5,-3,0;.616,-4.933,0;1.116,-4.067,0;2.8481,-4.201,0;.799,-6.116,0;1.8481,-7.6651,0;4.4641,-5.134,0;4.3301,-7,0;
Duplicates	CHEMBL101230_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101230_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101230_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101230_p0.sdf