CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31997_p7 (9964)

Formula C₄H₁₁NO₄P

MW 168.11

InChIKey BLHVJAAEHMLMOI-KHXXFMPDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.23

logP -1.7598

PSA 81.01

MR 37.5678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.026

PM7_Total_Energy_ev -2185.25995

PM7_Electronic_Energy_ev -10358.88849

PM7_Dipole_Debye 15.06837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.567

PM7_LUMO_Energy_ev 4.217

PM7_COSMO_Area_square_ang 172.59

PM7_COSMO_Volue_cubic_ang 180.99

PM7_Electron_Affinity_ev -4.217

PM7_Ionization_Energy_ev 3.567

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev 0.325

PM7_Electronigativity_ev -0.325

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 0.013569501541623844

OPENEYE_Name 2-(dimethylammonio)ethyl phosphate

SMILES C[NH+](C)CCOP(=O)([O-])[O-]

Canonical_SMILES OP(=O)(OCC[NH+](C)C)O

InChI 1/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1/fC4H11NO4P/h5H/q-1

InChI_3D 1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(6,7,8)/F:m/E:m/rA:21nCCCCN+OO-O-OPHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;s4;d6s7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;0,6,0;1,5,0;-1,5,0;0,4,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;

Duplicates ChEBI31997_p7;ChEBI58641

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31997_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31997_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31997_p7.sdf

Formula	C₄H₁₁NO₄P
MW	168.11
InChIKey	BLHVJAAEHMLMOI-KHXXFMPDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.23
logP	-1.7598
PSA	81.01
MR	37.5678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.026
PM7_Total_Energy_ev	-2185.25995
PM7_Electronic_Energy_ev	-10358.88849
PM7_Dipole_Debye	15.06837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.567
PM7_LUMO_Energy_ev	4.217
PM7_COSMO_Area_square_ang	172.59
PM7_COSMO_Volue_cubic_ang	180.99
PM7_Electron_Affinity_ev	-4.217
PM7_Ionization_Energy_ev	3.567
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	0.325
PM7_Electronigativity_ev	-0.325
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	0.013569501541623844
OPENEYE_Name	2-(dimethylammonio)ethyl phosphate
SMILES	C[NH+](C)CCOP(=O)([O-])[O-]
Canonical_SMILES	OP(=O)(OCC[NH+](C)C)O
InChI	1/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1/fC4H11NO4P/h5H/q-1
InChI_3D	1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(6,7,8)/F:m/E:m/rA:21nCCCCN+OO-O-OPHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;s4;d6s7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;0,6,0;1,5,0;-1,5,0;0,4,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;
Duplicates	ChEBI31997_p7;ChEBI58641
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31997_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31997_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31997_p7.sdf