CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17672 (6537)

Formula CH₄NO₅P

MW 141.02

InChIKey FFQKYPRQEYGKAF-HUFPXAKNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP -0.1253

PSA 119.66

MR 22.2895

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.18763

PM7_Total_Energy_ev -2018.91091

PM7_Electronic_Energy_ev -7104.31839

PM7_Dipole_Debye 3.14153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.212

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 139.13

PM7_COSMO_Volue_cubic_ang 126.62

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 10.212

PM7_Energy_Gap_ev 9.118

PM7_Global_Hardness_ev 4.559

PM7_Global_Softness_ev 0.21934634788330773

PM7_Chemical_Potential_ev -5.653

PM7_Electronigativity_ev 5.653

PM7_Back_Donation_Energy_ev -1.13975

PM7_Electrophilicity_ev 3.5047608028076334

OPENEYE_Name phosphono carbamate

SMILES C(=O)(N)OP(=O)(O)O

Canonical_SMILES NC(=O)OP(=O)(O)O

InChI 1/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)/f/h4-5H,2H2

InChI_3D 1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(4,5,6)/F:1,2,3,5,6,4,7,8/E:(4,5)/rA:12nCNOOOOOPHHHH/rB:s1;d1;;;;s1;d4s5s6s7;s2;s2;s5;s6;/rC:;-.5,-.866,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-.25,-1.299,0;-1,-.866,0;1.299,1.4821,0;-1.299,1.9821,0;

Duplicates ChEBI17672

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17672.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17672.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17672.sdf

Formula	CH₄NO₅P
MW	141.02
InChIKey	FFQKYPRQEYGKAF-HUFPXAKNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	-0.1253
PSA	119.66
MR	22.2895
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.18763
PM7_Total_Energy_ev	-2018.91091
PM7_Electronic_Energy_ev	-7104.31839
PM7_Dipole_Debye	3.14153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.212
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	139.13
PM7_COSMO_Volue_cubic_ang	126.62
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	10.212
PM7_Energy_Gap_ev	9.118
PM7_Global_Hardness_ev	4.559
PM7_Global_Softness_ev	0.21934634788330773
PM7_Chemical_Potential_ev	-5.653
PM7_Electronigativity_ev	5.653
PM7_Back_Donation_Energy_ev	-1.13975
PM7_Electrophilicity_ev	3.5047608028076334
OPENEYE_Name	phosphono carbamate
SMILES	C(=O)(N)OP(=O)(O)O
Canonical_SMILES	NC(=O)OP(=O)(O)O
InChI	1/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)/f/h4-5H,2H2
InChI_3D	1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(4,5,6)/F:1,2,3,5,6,4,7,8/E:(4,5)/rA:12nCNOOOOOPHHHH/rB:s1;d1;;;;s1;d4s5s6s7;s2;s2;s5;s6;/rC:;-.5,-.866,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-.25,-1.299,0;-1,-.866,0;1.299,1.4821,0;-1.299,1.9821,0;
Duplicates	ChEBI17672
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17672.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17672.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17672.sdf