CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29664_s0_p0 (8763)

Formula C₆H₁₅NO₇P₂

MW 275.13

InChIKey BAIYWTZQRMCJBV-VLCVSVQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP 1.0995

PSA 166.77

MR 56.1708

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.51392

PM7_Total_Energy_ev -3548.05481

PM7_Electronic_Energy_ev -20381.40006

PM7_Dipole_Debye 5.99427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 254.51

PM7_COSMO_Volue_cubic_ang 289.09

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -5.171

PM7_Electronigativity_ev 5.171

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 3.3847140506329114

OPENEYE_Name (2~{R})-3-[[(1~{S})-1-aminoethyl]-phosphonooxy-phosphoryl]-2-methyl-propanoic acid

SMILES C(=O)(C(C)CP(=O)(C(C)N)OP(=O)(O)O)O

Canonical_SMILES C[C@H](C(=O)O)C[P@@](=O)([C@H](N)C)OP(=O)(O)O

InChI 1/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/f/h8,11-12H

InChI_3D 1S/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-,15-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,11,9,10,12,13,14,15,16/E:(8,9)(11,12,13)/F:2,3,4,5,6,1,7,11,8,9,12,13,10,14,15,16/E:(11,12)/rA:31cCCCCCCNOOOOOOOPPHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3;s6;d1;;;s1;;;;s4s6d9s14;d10s12s13s14;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s11;s12;s13;/rC:;.366,-1.366,0;-3.9641,1.134,0;-1.366,-.366,0;-.5,-.866,0;-3.0981,.634,0;-2.5981,1.5,0;1,0,0;-1.7321,1,0;-3.7321,-2.4641,0;-.5,.866,0;-2.366,-2.0981,0;-4.0981,-1.0981,0;-2.7321,-.7321,0;-2.2321,.134,0;-3.2321,-1.5981,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-4.2141,.701,0;-3.7141,1.567,0;-4.3971,1.384,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-3.3481,.201,0;-2.0981,1.5,0;-2.8481,1.933,0;-.25,1.299,0;-2.366,-2.5981,0;-4.0981,-.5981,0;

Duplicates ChEBI29664_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29664_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29664_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29664_s0_p0.sdf

Formula	C₆H₁₅NO₇P₂
MW	275.13
InChIKey	BAIYWTZQRMCJBV-VLCVSVQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	1.0995
PSA	166.77
MR	56.1708
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.51392
PM7_Total_Energy_ev	-3548.05481
PM7_Electronic_Energy_ev	-20381.40006
PM7_Dipole_Debye	5.99427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	254.51
PM7_COSMO_Volue_cubic_ang	289.09
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-5.171
PM7_Electronigativity_ev	5.171
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	3.3847140506329114
OPENEYE_Name	(2~{R})-3-[[(1~{S})-1-aminoethyl]-phosphonooxy-phosphoryl]-2-methyl-propanoic acid
SMILES	C(=O)(C(C)CP(=O)(C(C)N)OP(=O)(O)O)O
Canonical_SMILES	C[C@H](C(=O)O)C[P@@](=O)([C@H](N)C)OP(=O)(O)O
InChI	1/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/f/h8,11-12H
InChI_3D	1S/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-,15-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,11,9,10,12,13,14,15,16/E:(8,9)(11,12,13)/F:2,3,4,5,6,1,7,11,8,9,12,13,10,14,15,16/E:(11,12)/rA:31cCCCCCCNOOOOOOOPPHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s3;s6;d1;;;s1;;;;s4s6d9s14;d10s12s13s14;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s11;s12;s13;/rC:;.366,-1.366,0;-3.9641,1.134,0;-1.366,-.366,0;-.5,-.866,0;-3.0981,.634,0;-2.5981,1.5,0;1,0,0;-1.7321,1,0;-3.7321,-2.4641,0;-.5,.866,0;-2.366,-2.0981,0;-4.0981,-1.0981,0;-2.7321,-.7321,0;-2.2321,.134,0;-3.2321,-1.5981,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-4.2141,.701,0;-3.7141,1.567,0;-4.3971,1.384,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-3.3481,.201,0;-2.0981,1.5,0;-2.8481,1.933,0;-.25,1.299,0;-2.366,-2.5981,0;-4.0981,-.5981,0;
Duplicates	ChEBI29664_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29664_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29664_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29664_s0_p0.sdf