CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189345_s0_p0 (103588)

Formula C₇H₁₈NO₆P

MW 243.2

InChIKey KYLYEZUDQSQIRP-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.7

logP -0.9652

PSA 109.27

MR 52.9779

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.90798

PM7_Total_Energy_ev -3238.77037

PM7_Electronic_Energy_ev -18611.86409

PM7_Dipole_Debye 2.56468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.255

PM7_COSMO_Area_square_ang 262.76

PM7_COSMO_Volue_cubic_ang 283.19

PM7_Electron_Affinity_ev 0.255

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -4.45

PM7_Electronigativity_ev 4.45

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 2.3602502979737783

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl] 2-(dimethylamino)ethyl hydrogen phosphate

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

Canonical_SMILES OC[C@@H](CO[P@@](=O)(OCCN(C)C)O)O

InChI 1/C7H18NO6P/c1-8(2)3-4-13-15(11,12)14-6-7(10)5-9/h7,9-10H,3-6H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C7H18NO6P/c1-8(2)3-4-13-15(11,12)14-6-7(10)5-9/h7,9-10H,3-6H2,1-2H3,(H,11,12)/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,11,9,12,13,14,15/E:(1,2)(11,12)/F:1,2,3,4,5,6,7,8,10,11,12,9,13,14,15/E:(1,2)/rA:33cCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5s6;s1s2s3;;s5;s7;;s4;s6;d9s12s13s14;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s11;s12;/rC:;-.866,1.5,0;.866,1.5,0;1.7321,2,0;5.4641,-.4641,0;4.4641,1.2679,0;4.9641,.4019,0;0,1,0;2.9641,3.866,0;5.9641,-1.3301,0;4.0981,-.0981,0;4.3301,3.5,0;2.5981,2.5,0;3.9641,2.134,0;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;5.8971,-.2141,0;5.0311,-.7141,0;4.0311,1.0179,0;4.8971,1.5179,0;5.3971,.6519,0;6.4641,-1.3301,0;4.0981,-.5981,0;4.3301,4,0;

Duplicates ChEBI189345_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189345_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189345_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189345_s0_p0.sdf

Formula	C₇H₁₈NO₆P
MW	243.2
InChIKey	KYLYEZUDQSQIRP-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.7
logP	-0.9652
PSA	109.27
MR	52.9779
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.90798
PM7_Total_Energy_ev	-3238.77037
PM7_Electronic_Energy_ev	-18611.86409
PM7_Dipole_Debye	2.56468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.255
PM7_COSMO_Area_square_ang	262.76
PM7_COSMO_Volue_cubic_ang	283.19
PM7_Electron_Affinity_ev	0.255
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-4.45
PM7_Electronigativity_ev	4.45
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	2.3602502979737783
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl] 2-(dimethylamino)ethyl hydrogen phosphate
SMILES	CN(C)CCOP(=O)(O)OCC(CO)O
Canonical_SMILES	OC[C@@H](CO[P@@](=O)(OCCN(C)C)O)O
InChI	1/C7H18NO6P/c1-8(2)3-4-13-15(11,12)14-6-7(10)5-9/h7,9-10H,3-6H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C7H18NO6P/c1-8(2)3-4-13-15(11,12)14-6-7(10)5-9/h7,9-10H,3-6H2,1-2H3,(H,11,12)/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,11,9,12,13,14,15/E:(1,2)(11,12)/F:1,2,3,4,5,6,7,8,10,11,12,9,13,14,15/E:(1,2)/rA:33cCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5s6;s1s2s3;;s5;s7;;s4;s6;d9s12s13s14;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s11;s12;/rC:;-.866,1.5,0;.866,1.5,0;1.7321,2,0;5.4641,-.4641,0;4.4641,1.2679,0;4.9641,.4019,0;0,1,0;2.9641,3.866,0;5.9641,-1.3301,0;4.0981,-.0981,0;4.3301,3.5,0;2.5981,2.5,0;3.9641,2.134,0;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;5.8971,-.2141,0;5.0311,-.7141,0;4.0311,1.0179,0;4.8971,1.5179,0;5.3971,.6519,0;6.4641,-1.3301,0;4.0981,-.5981,0;4.3301,4,0;
Duplicates	ChEBI189345_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189345_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189345_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189345_s0_p0.sdf