CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30989_p0 (9034)

Formula C₃H₆NO₃P

MW 135.06

InChIKey WKCJTSHOKDLADL-ITSBNECMNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.79

logP 0.3132

PSA 93.36

MR 28.1535

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.36153

PM7_Total_Energy_ev -1696.61135

PM7_Electronic_Energy_ev -6385.2819

PM7_Dipole_Debye 5.70067

PM7_Point_Group Cs

PM7_HOMO_Energy_ev 0.98

PM7_LUMO_Energy_ev 10.259

PM7_COSMO_Area_square_ang 144.42

PM7_COSMO_Volue_cubic_ang 142.87

PM7_Electron_Affinity_ev -10.259

PM7_Ionization_Energy_ev -0.98

PM7_Energy_Gap_ev 9.279

PM7_Global_Hardness_ev 4.6395

PM7_Global_Softness_ev 0.21554046772281496

PM7_Chemical_Potential_ev 5.6195

PM7_Electronigativity_ev -5.6195

PM7_Back_Donation_Energy_ev -1.159875

PM7_Electrophilicity_ev 3.403252532600496

OPENEYE_Name 1-phosphonatocyclopropanamine

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)/p-2/fC3H6NO3P/q-2

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:m/E:m/rA:14nCCCNO-O-OPHHHHHH/rB:s1;s1s2;s3;;;;s3s5s6d7;s1;s1;s2;s2;s4;s4;/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;

Duplicates ChEBI30989_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30989_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30989_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30989_p0.sdf

Formula	C₃H₆NO₃P
MW	135.06
InChIKey	WKCJTSHOKDLADL-ITSBNECMNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.79
logP	0.3132
PSA	93.36
MR	28.1535
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.36153
PM7_Total_Energy_ev	-1696.61135
PM7_Electronic_Energy_ev	-6385.2819
PM7_Dipole_Debye	5.70067
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	0.98
PM7_LUMO_Energy_ev	10.259
PM7_COSMO_Area_square_ang	144.42
PM7_COSMO_Volue_cubic_ang	142.87
PM7_Electron_Affinity_ev	-10.259
PM7_Ionization_Energy_ev	-0.98
PM7_Energy_Gap_ev	9.279
PM7_Global_Hardness_ev	4.6395
PM7_Global_Softness_ev	0.21554046772281496
PM7_Chemical_Potential_ev	5.6195
PM7_Electronigativity_ev	-5.6195
PM7_Back_Donation_Energy_ev	-1.159875
PM7_Electrophilicity_ev	3.403252532600496
OPENEYE_Name	1-phosphonatocyclopropanamine
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)/p-2/fC3H6NO3P/q-2
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:m/E:m/rA:14nCCCNO-O-OPHHHHHH/rB:s1;s1s2;s3;;;;s3s5s6d7;s1;s1;s2;s2;s4;s4;/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;
Duplicates	ChEBI30989_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30989_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30989_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30989_p0.sdf