CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194386_s0 (107631)

Formula C₈H₂₁NO₆P

MW 258.23

InChIKey SUHOQUVVVLNYQR-JMOBQQSTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.55

logP -0.8206

PSA 106.03

MR 57.2633

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.80276

PM7_Total_Energy_ev -3395.75407

PM7_Electronic_Energy_ev -20673.50601

PM7_Dipole_Debye 19.59825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.319

PM7_LUMO_Energy_ev -4.268

PM7_COSMO_Area_square_ang 279.24

PM7_COSMO_Volue_cubic_ang 308.8

PM7_Electron_Affinity_ev 4.268

PM7_Ionization_Energy_ev 12.319

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -8.2935

PM7_Electronigativity_ev 8.2935

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 8.54330421686747

OPENEYE_Name 2-[[(2~{R})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium

SMILES C[N+](C)(C)CCOP(=O)(O)OCC(CO)O

Canonical_SMILES OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O

InChI 1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/fC8H21NO6P/h12H/q+1

InChI_3D 1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,12,10,13,14,15,16/E:(1,2,3)(12,13)/F:1,2,3,4,5,6,7,8,9,11,12,13,10,14,15,16/E:(1,2,3)/CRV:9+1,13-1/rA:37cCCCCCCCCN+OOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s6s7;s1s2s3s4;;s6;s8;;s5;s7;d10s13s14s15;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s12;s13;/rC:;-1,1,0;1,1,0;0,2,0;0,3,0;4,5,0;2,5,0;3,5,0;0,1,0;-1,5,0;5,5,0;3,4,0;0,6,0;0,4,0;1,5,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;4,5.5,0;4,4.5,0;2,4.5,0;2,5.5,0;3,5.5,0;5.25,5.433,0;3.433,3.75,0;-.433,6.25,0;

Duplicates ChEBI194386_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194386_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194386_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194386_s0.sdf

Formula	C₈H₂₁NO₆P
MW	258.23
InChIKey	SUHOQUVVVLNYQR-JMOBQQSTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.55
logP	-0.8206
PSA	106.03
MR	57.2633
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.80276
PM7_Total_Energy_ev	-3395.75407
PM7_Electronic_Energy_ev	-20673.50601
PM7_Dipole_Debye	19.59825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.319
PM7_LUMO_Energy_ev	-4.268
PM7_COSMO_Area_square_ang	279.24
PM7_COSMO_Volue_cubic_ang	308.8
PM7_Electron_Affinity_ev	4.268
PM7_Ionization_Energy_ev	12.319
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-8.2935
PM7_Electronigativity_ev	8.2935
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	8.54330421686747
OPENEYE_Name	2-[[(2~{R})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILES	C[N+](C)(C)CCOP(=O)(O)OCC(CO)O
Canonical_SMILES	OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/fC8H21NO6P/h12H/q+1
InChI_3D	1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,12,10,13,14,15,16/E:(1,2,3)(12,13)/F:1,2,3,4,5,6,7,8,9,11,12,13,10,14,15,16/E:(1,2,3)/CRV:9+1,13-1/rA:37cCCCCCCCCN+OOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s6s7;s1s2s3s4;;s6;s8;;s5;s7;d10s13s14s15;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s11;s12;s13;/rC:;-1,1,0;1,1,0;0,2,0;0,3,0;4,5,0;2,5,0;3,5,0;0,1,0;-1,5,0;5,5,0;3,4,0;0,6,0;0,4,0;1,5,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;4,5.5,0;4,4.5,0;2,4.5,0;2,5.5,0;3,5.5,0;5.25,5.433,0;3.433,3.75,0;-.433,6.25,0;
Duplicates	ChEBI194386_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194386_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194386_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194386_s0.sdf