CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31997_p0 (9963)

Formula C₄H₁₂NO₄P

MW 169.12

InChIKey BLHVJAAEHMLMOI-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP -0.3427

PSA 79.81

MR 36.3101

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.61276

PM7_Total_Energy_ev -2199.15321

PM7_Electronic_Energy_ev -9851.55129

PM7_Dipole_Debye 2.11376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 194.75

PM7_COSMO_Volue_cubic_ang 191.54

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 8.699

PM7_Global_Hardness_ev 4.3495

PM7_Global_Softness_ev 0.22991148407862974

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -1.087375

PM7_Electrophilicity_ev 2.447822766984711

OPENEYE_Name 2-(dimethylamino)ethyl dihydrogen phosphate

SMILES CN(C)CCOP(=O)(O)O

Canonical_SMILES CN(CCOP(=O)(O)O)C

InChI 1/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/f/h6-7H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(6,7,8)/F:1,2,3,4,5,7,8,6,9,10/E:(1,2)(6,7)/rA:22nCCCCNOOOOPHHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;s4;d6s7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s7;s8;/rC:;-.866,1.5,0;.866,1.5,0;1.7321,2,0;0,1,0;4.3301,3.5,0;3.9641,2.134,0;2.9641,3.866,0;2.5981,2.5,0;3.4641,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;1.9821,1.567,0;4.4641,2.134,0;2.4641,3.866,0;

Duplicates ChEBI31997_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31997_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31997_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31997_p0.sdf

Formula	C₄H₁₂NO₄P
MW	169.12
InChIKey	BLHVJAAEHMLMOI-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	-0.3427
PSA	79.81
MR	36.3101
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.61276
PM7_Total_Energy_ev	-2199.15321
PM7_Electronic_Energy_ev	-9851.55129
PM7_Dipole_Debye	2.11376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	194.75
PM7_COSMO_Volue_cubic_ang	191.54
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	8.699
PM7_Global_Hardness_ev	4.3495
PM7_Global_Softness_ev	0.22991148407862974
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-1.087375
PM7_Electrophilicity_ev	2.447822766984711
OPENEYE_Name	2-(dimethylamino)ethyl dihydrogen phosphate
SMILES	CN(C)CCOP(=O)(O)O
Canonical_SMILES	CN(CCOP(=O)(O)O)C
InChI	1/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/f/h6-7H
InChI_3D	1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(6,7,8)/F:1,2,3,4,5,7,8,6,9,10/E:(1,2)(6,7)/rA:22nCCCCNOOOOPHHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;s4;d6s7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s7;s8;/rC:;-.866,1.5,0;.866,1.5,0;1.7321,2,0;0,1,0;4.3301,3.5,0;3.9641,2.134,0;2.9641,3.866,0;2.5981,2.5,0;3.4641,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;1.9821,1.567,0;4.4641,2.134,0;2.4641,3.866,0;
Duplicates	ChEBI31997_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31997_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31997_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31997_p0.sdf