CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189221_s0 (103466)

Formula C₇H₁₆NO₇P

MW 257.18

InChIKey OZSOSOMDMHEXQY-MLRYSLRMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.45

logP -0.9998

PSA 135.13

MR 53.0836

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.61976

PM7_Total_Energy_ev -3507.67665

PM7_Electronic_Energy_ev -20875.80619

PM7_Dipole_Debye 6.08097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.632

PM7_LUMO_Energy_ev -0.299

PM7_COSMO_Area_square_ang 252.21

PM7_COSMO_Volue_cubic_ang 280.76

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev 9.632

PM7_Energy_Gap_ev 9.333

PM7_Global_Hardness_ev 4.6665

PM7_Global_Softness_ev 0.21429336762027215

PM7_Chemical_Potential_ev -4.9655

PM7_Electronigativity_ev 4.9655

PM7_Back_Donation_Energy_ev -1.166625

PM7_Electrophilicity_ev 2.64182902067931

OPENEYE_Name 2-acetamidoethyl [(2~{R})-2,3-dihydroxypropyl] hydrogen phosphate

SMILES C(=O)(C)NCCOP(=O)(O)OCC(CO)O

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

InChI 1/C7H16NO7P/c1-6(10)8-2-3-14-16(12,13)15-5-7(11)4-9/h7,9,11H,2-5H2,1H3,(H,8,10)(H,12,13)/f/h8,12H

InChI_3D 1S/C7H16NO7P/c1-6(10)8-2-3-14-16(12,13)15-5-7(11)4-9/h7,9,11H,2-5H2,1H3,(H,8,10)(H,12,13)/t7-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,11,9,12,10,13,14,15,16/E:(12,13)/F:2,3,4,5,6,1,7,8,11,9,12,13,10,14,15,16/rA:32cCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5s6;s1s3;d1;;s5;s7;;s4;s6;d10s13s14s15;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s11;s12;s13;/rC:;-.5,-.866,0;0,1.7321,0;.5,2.5981,0;4.9641,2.3301,0;3.2321,3.3301,0;4.0981,2.8301,0;-.5,.866,0;1,0,0;.634,4.8301,0;5.8301,1.8301,0;3.5981,1.9641,0;2,5.1962,0;1,3.4641,0;2.366,3.8301,0;1.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;5.2141,2.7631,0;4.7141,1.8971,0;2.9821,2.8971,0;3.4821,3.7631,0;4.3481,3.2631,0;-1,.866,0;6.2631,2.0801,0;3.8481,1.5311,0;1.75,5.6292,0;

Duplicates ChEBI189221_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189221_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189221_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189221_s0.sdf

Formula	C₇H₁₆NO₇P
MW	257.18
InChIKey	OZSOSOMDMHEXQY-MLRYSLRMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.45
logP	-0.9998
PSA	135.13
MR	53.0836
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.61976
PM7_Total_Energy_ev	-3507.67665
PM7_Electronic_Energy_ev	-20875.80619
PM7_Dipole_Debye	6.08097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.632
PM7_LUMO_Energy_ev	-0.299
PM7_COSMO_Area_square_ang	252.21
PM7_COSMO_Volue_cubic_ang	280.76
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	9.632
PM7_Energy_Gap_ev	9.333
PM7_Global_Hardness_ev	4.6665
PM7_Global_Softness_ev	0.21429336762027215
PM7_Chemical_Potential_ev	-4.9655
PM7_Electronigativity_ev	4.9655
PM7_Back_Donation_Energy_ev	-1.166625
PM7_Electrophilicity_ev	2.64182902067931
OPENEYE_Name	2-acetamidoethyl [(2~{R})-2,3-dihydroxypropyl] hydrogen phosphate
SMILES	C(=O)(C)NCCOP(=O)(O)OCC(CO)O
Canonical_SMILES	OC[C@H](CO[P@](=O)(OCCNC(=O)C)O)O
InChI	1/C7H16NO7P/c1-6(10)8-2-3-14-16(12,13)15-5-7(11)4-9/h7,9,11H,2-5H2,1H3,(H,8,10)(H,12,13)/f/h8,12H
InChI_3D	1S/C7H16NO7P/c1-6(10)8-2-3-14-16(12,13)15-5-7(11)4-9/h7,9,11H,2-5H2,1H3,(H,8,10)(H,12,13)/t7-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,11,9,12,10,13,14,15,16/E:(12,13)/F:2,3,4,5,6,1,7,8,11,9,12,13,10,14,15,16/rA:32cCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5s6;s1s3;d1;;s5;s7;;s4;s6;d10s13s14s15;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s11;s12;s13;/rC:;-.5,-.866,0;0,1.7321,0;.5,2.5981,0;4.9641,2.3301,0;3.2321,3.3301,0;4.0981,2.8301,0;-.5,.866,0;1,0,0;.634,4.8301,0;5.8301,1.8301,0;3.5981,1.9641,0;2,5.1962,0;1,3.4641,0;2.366,3.8301,0;1.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;5.2141,2.7631,0;4.7141,1.8971,0;2.9821,2.8971,0;3.4821,3.7631,0;4.3481,3.2631,0;-1,.866,0;6.2631,2.0801,0;3.8481,1.5311,0;1.75,5.6292,0;
Duplicates	ChEBI189221_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189221_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189221_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189221_s0.sdf