CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100154_s0 (169)

Formula C₈H₁₄N₂O₅P₂

MW 280.16

InChIKey VSTKZMZIQPQQSU-WZXCJNMENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 1.2364

PSA 139.37

MR 64.1281

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.58783

PM7_Total_Energy_ev -3374.79617

PM7_Electronic_Energy_ev -19974.90602

PM7_Dipole_Debye 3.98957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -0.207

PM7_COSMO_Area_square_ang 265.76

PM7_COSMO_Volue_cubic_ang 300.84

PM7_Electron_Affinity_ev 0.207

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -4.3905

PM7_Electronigativity_ev 4.3905

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 2.303871190390821

OPENEYE_Name [(~{R})-[hydroxy(methyl)phosphoryl]-[(3-methyl-2-pyridyl)amino]methyl]phosphonic acid

SMILES c1cc(c(nc1)NC(P(=O)(C)O)P(=O)(O)O)C

Canonical_SMILES Cc1cccnc1N[C@@H](P(=O)(O)O)[P@@](=O)(O)C

InChI 1/C8H14N2O5P2/c1-6-4-3-5-9-7(6)10-8(16(2,11)12)17(13,14)15/h3-5,8H,1-2H3,(H,9,10)(H,11,12)(H2,13,14,15)/f/h10-11,13-14H

InChI_3D 1S/C8H14N2O5P2/c1-6-4-3-5-9-7(6)10-8(16(2,11)12)17(13,14)15/h3-5,8H,1-2H3,(H,9,10)(H,11,12)(H2,13,14,15)/t8-/m1/s1

AuxInfo 1/1/N:6,7,1,2,3,4,5,8,9,10,11,13,12,14,15,16,17/E:(11,12)(13,14,15)/F:6,7,1,2,3,4,5,8,9,10,13,11,14,15,12,16,17/E:(13,14)/rA:31cCCCCCCCCNNOOOOOPPHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;;;d3s5;s5s8;;;;;;s7s8d11s13;s8d12s14s15;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s10;s13;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;.3886,3.3791,0;2.3886,3.3732,0;0,2.0104,0;2.3856,2.3732,0;1.3856,2.3762,0;3.3915,4.3703,0;1.3915,4.3762,0;3.3856,2.3703,0;4.3886,3.3673,0;1.3886,3.3762,0;3.3886,3.3703,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.3871,2.8791,0;.3901,3.8791,0;-.1114,3.3806,0;2.39,3.8732,0;2.8179,2.1219,0;1.8253,4.6249,0;3.8179,2.119,0;4.6398,3.7996,0;

Duplicates CHEMBL100154_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100154_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100154_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100154_s0.sdf

Formula	C₈H₁₄N₂O₅P₂
MW	280.16
InChIKey	VSTKZMZIQPQQSU-WZXCJNMENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	1.2364
PSA	139.37
MR	64.1281
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.58783
PM7_Total_Energy_ev	-3374.79617
PM7_Electronic_Energy_ev	-19974.90602
PM7_Dipole_Debye	3.98957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-0.207
PM7_COSMO_Area_square_ang	265.76
PM7_COSMO_Volue_cubic_ang	300.84
PM7_Electron_Affinity_ev	0.207
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-4.3905
PM7_Electronigativity_ev	4.3905
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	2.303871190390821
OPENEYE_Name	[(~{R})-[hydroxy(methyl)phosphoryl]-[(3-methyl-2-pyridyl)amino]methyl]phosphonic acid
SMILES	c1cc(c(nc1)NC(P(=O)(C)O)P(=O)(O)O)C
Canonical_SMILES	Cc1cccnc1N[C@@H](P(=O)(O)O)[P@@](=O)(O)C
InChI	1/C8H14N2O5P2/c1-6-4-3-5-9-7(6)10-8(16(2,11)12)17(13,14)15/h3-5,8H,1-2H3,(H,9,10)(H,11,12)(H2,13,14,15)/f/h10-11,13-14H
InChI_3D	1S/C8H14N2O5P2/c1-6-4-3-5-9-7(6)10-8(16(2,11)12)17(13,14)15/h3-5,8H,1-2H3,(H,9,10)(H,11,12)(H2,13,14,15)/t8-/m1/s1
AuxInfo	1/1/N:6,7,1,2,3,4,5,8,9,10,11,13,12,14,15,16,17/E:(11,12)(13,14,15)/F:6,7,1,2,3,4,5,8,9,10,13,11,14,15,12,16,17/E:(13,14)/rA:31cCCCCCCCCNNOOOOOPPHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;;;d3s5;s5s8;;;;;;s7s8d11s13;s8d12s14s15;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s10;s13;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;.3886,3.3791,0;2.3886,3.3732,0;0,2.0104,0;2.3856,2.3732,0;1.3856,2.3762,0;3.3915,4.3703,0;1.3915,4.3762,0;3.3856,2.3703,0;4.3886,3.3673,0;1.3886,3.3762,0;3.3886,3.3703,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.3871,2.8791,0;.3901,3.8791,0;-.1114,3.3806,0;2.39,3.8732,0;2.8179,2.1219,0;1.8253,4.6249,0;3.8179,2.119,0;4.6398,3.7996,0;
Duplicates	CHEMBL100154_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100154_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100154_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100154_s0.sdf