CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30987_p0 (9032)

Formula C₃H₈NO₃P

MW 137.07

InChIKey WKCJTSHOKDLADL-JYEHRPOANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 0.3132

PSA 93.36

MR 28.1535

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.71285

PM7_Total_Energy_ev -1725.64302

PM7_Electronic_Energy_ev -6784.69607

PM7_Dipole_Debye 1.94324

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.277

PM7_LUMO_Energy_ev 0.075

PM7_COSMO_Area_square_ang 152.81

PM7_COSMO_Volue_cubic_ang 150.64

PM7_Electron_Affinity_ev -0.075

PM7_Ionization_Energy_ev 9.277

PM7_Energy_Gap_ev 9.352

PM7_Global_Hardness_ev 4.676

PM7_Global_Softness_ev 0.21385799828913601

PM7_Chemical_Potential_ev -4.601

PM7_Electronigativity_ev 4.601

PM7_Back_Donation_Energy_ev -1.169

PM7_Electrophilicity_ev 2.263601475620188

OPENEYE_Name (1-aminocyclopropyl)phosphonic acid

SMILES C1CC1(N)P(=O)(O)O

Canonical_SMILES NC1(CC1)P(=O)(O)O

InChI 1/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/f/h5-6H

InChI_3D 1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(5,6,7)/F:1,2,3,4,6,7,5,8/E:(1,2)(5,6)/rA:16nCCCNOOOPHHHHHHHH/rB:s1;s1s2;s3;;;;s3d5s6s7;s1;s1;s2;s2;s4;s4;s6;s7;/rC:;1,0,0;.5,.8682,0;-.2663,1.5107,0;1.1985,2.7589,0;2.4835,1.2263,0;2.6073,2.6351,0;1.841,1.9926,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-.7361,1.3395,0;-.1796,2.0031,0;2.9759,1.313,0;2.5206,3.1275,0;

Duplicates ChEBI30987_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30987_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30987_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30987_p0.sdf

Formula	C₃H₈NO₃P
MW	137.07
InChIKey	WKCJTSHOKDLADL-JYEHRPOANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	0.3132
PSA	93.36
MR	28.1535
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.71285
PM7_Total_Energy_ev	-1725.64302
PM7_Electronic_Energy_ev	-6784.69607
PM7_Dipole_Debye	1.94324
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.277
PM7_LUMO_Energy_ev	0.075
PM7_COSMO_Area_square_ang	152.81
PM7_COSMO_Volue_cubic_ang	150.64
PM7_Electron_Affinity_ev	-0.075
PM7_Ionization_Energy_ev	9.277
PM7_Energy_Gap_ev	9.352
PM7_Global_Hardness_ev	4.676
PM7_Global_Softness_ev	0.21385799828913601
PM7_Chemical_Potential_ev	-4.601
PM7_Electronigativity_ev	4.601
PM7_Back_Donation_Energy_ev	-1.169
PM7_Electrophilicity_ev	2.263601475620188
OPENEYE_Name	(1-aminocyclopropyl)phosphonic acid
SMILES	C1CC1(N)P(=O)(O)O
Canonical_SMILES	NC1(CC1)P(=O)(O)O
InChI	1/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/f/h5-6H
InChI_3D	1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(5,6,7)/F:1,2,3,4,6,7,5,8/E:(1,2)(5,6)/rA:16nCCCNOOOPHHHHHHHH/rB:s1;s1s2;s3;;;;s3d5s6s7;s1;s1;s2;s2;s4;s4;s6;s7;/rC:;1,0,0;.5,.8682,0;-.2663,1.5107,0;1.1985,2.7589,0;2.4835,1.2263,0;2.6073,2.6351,0;1.841,1.9926,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-.7361,1.3395,0;-.1796,2.0031,0;2.9759,1.313,0;2.5206,3.1275,0;
Duplicates	ChEBI30987_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30987_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30987_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30987_p0.sdf