CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19029_s0_p0 (7073)

Formula C₃H₁₀NO₄P

MW 155.09

InChIKey YBOLZUJJGUZUDC-JYEHRPOANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.25

logP 0.1432

PSA 102.59

MR 31.3145

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.96075

PM7_Total_Energy_ev -2049.60939

PM7_Electronic_Energy_ev -8709.92497

PM7_Dipole_Debye 2.78466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 171.24

PM7_COSMO_Volue_cubic_ang 169.24

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 9.149

PM7_Global_Hardness_ev 4.5745

PM7_Global_Softness_ev 0.21860312602470217

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -1.143625

PM7_Electrophilicity_ev 2.7670775221335666

OPENEYE_Name [(1~{S})-2-amino-1-methyl-ethyl] dihydrogen phosphate

SMILES CC(CN)OP(=O)(O)O

Canonical_SMILES NC[C@@H](OP(=O)(O)O)C

InChI 1/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/f/h5-6H

InChI_3D 1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(5,6,7)/F:1,2,3,4,6,7,5,8,9/E:(5,6)/rA:19cCCCNOOOOPHHHHHHHHHH/rB:;s1s2;s2;;;;s3;d5s6s7s8;s1;s1;s1;s2;s2;s3;s4;s4;s6;s7;/rC:;0,2,0;0,1,0;0,3,0;-3,1,0;-2,2,0;-2,0,0;-1,1,0;-2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-.433,3.25,0;.433,3.25,0;-2.433,2.25,0;-1.567,-.25,0;

Duplicates ChEBI19029_s0_p0;ChEBI28293_p0;ChEBI28390_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19029_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19029_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19029_s0_p0.sdf

Formula	C₃H₁₀NO₄P
MW	155.09
InChIKey	YBOLZUJJGUZUDC-JYEHRPOANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.25
logP	0.1432
PSA	102.59
MR	31.3145
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.96075
PM7_Total_Energy_ev	-2049.60939
PM7_Electronic_Energy_ev	-8709.92497
PM7_Dipole_Debye	2.78466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	171.24
PM7_COSMO_Volue_cubic_ang	169.24
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	9.149
PM7_Global_Hardness_ev	4.5745
PM7_Global_Softness_ev	0.21860312602470217
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-1.143625
PM7_Electrophilicity_ev	2.7670775221335666
OPENEYE_Name	[(1~{S})-2-amino-1-methyl-ethyl] dihydrogen phosphate
SMILES	CC(CN)OP(=O)(O)O
Canonical_SMILES	NC[C@@H](OP(=O)(O)O)C
InChI	1/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/f/h5-6H
InChI_3D	1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(5,6,7)/F:1,2,3,4,6,7,5,8,9/E:(5,6)/rA:19cCCCNOOOOPHHHHHHHHHH/rB:;s1s2;s2;;;;s3;d5s6s7s8;s1;s1;s1;s2;s2;s3;s4;s4;s6;s7;/rC:;0,2,0;0,1,0;0,3,0;-3,1,0;-2,2,0;-2,0,0;-1,1,0;-2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-.433,3.25,0;.433,3.25,0;-2.433,2.25,0;-1.567,-.25,0;
Duplicates	ChEBI19029_s0_p0;ChEBI28293_p0;ChEBI28390_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19029_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19029_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19029_s0_p0.sdf