CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44940_s0_t0 (13461)

Formula C₇H₇NO₅P

MW 216.11

InChIKey VJPXTXIEAOSJBR-GAHWJDKJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP 2.2034

PSA 106

MR 50.0008

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.74553

PM7_Total_Energy_ev -2794.15512

PM7_Electronic_Energy_ev -13459.43145

PM7_Dipole_Debye 4.83026

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.354

PM7_LUMO_Energy_ev 2.116

PM7_COSMO_Area_square_ang 217.22

PM7_COSMO_Volue_cubic_ang 219.82

PM7_Electron_Affinity_ev -2.116

PM7_Ionization_Energy_ev 5.354

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -1.619

PM7_Electronigativity_ev 1.619

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 0.35089170013386883

OPENEYE_Name methyl-(4-nitrophenoxy)phosphinate

SMILES c1cc(ccc1[N+](=O)[O-])OP(=O)(C)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)O[P@@](=O)(O)C

InChI 1/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)/p-1/fC7H7NO5P/q-1

InChI_3D 1S/C7H9NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)(H,11,12)

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,9,11,10,12,13,14/E:(2,3)(4,5)(9,10)(11,12)/F:m/E:m/CRV:8.5/rA:21cCCCCCCCN+O-O-OOOPHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;;d8;;s6;s7s10d12s13;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,4.7604,0;0,-1,0;.866,-1.5,0;-.366,5.1264,0;-.866,-1.5,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;

Duplicates ChEBI44940_s0_t0;ChEBI44940_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44940_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44940_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44940_s0_t0.sdf

Formula	C₇H₇NO₅P
MW	216.11
InChIKey	VJPXTXIEAOSJBR-GAHWJDKJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	2.2034
PSA	106
MR	50.0008
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.74553
PM7_Total_Energy_ev	-2794.15512
PM7_Electronic_Energy_ev	-13459.43145
PM7_Dipole_Debye	4.83026
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.354
PM7_LUMO_Energy_ev	2.116
PM7_COSMO_Area_square_ang	217.22
PM7_COSMO_Volue_cubic_ang	219.82
PM7_Electron_Affinity_ev	-2.116
PM7_Ionization_Energy_ev	5.354
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-1.619
PM7_Electronigativity_ev	1.619
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	0.35089170013386883
OPENEYE_Name	methyl-(4-nitrophenoxy)phosphinate
SMILES	c1cc(ccc1[N+](=O)[O-])OP(=O)(C)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)O[P@@](=O)(O)C
InChI	1/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)/p-1/fC7H7NO5P/q-1
InChI_3D	1S/C7H9NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)(H,11,12)
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,9,11,10,12,13,14/E:(2,3)(4,5)(9,10)(11,12)/F:m/E:m/CRV:8.5/rA:21cCCCCCCCN+O-O-OOOPHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;;d8;;s6;s7s10d12s13;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,4.7604,0;0,-1,0;.866,-1.5,0;-.366,5.1264,0;-.866,-1.5,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;
Duplicates	ChEBI44940_s0_t0;ChEBI44940_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44940_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44940_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44940_s0_t0.sdf