CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185135_s0 (99798)

Formula C₆H₁₃NOP₂

MW 177.12

InChIKey LQIAZOCLNBBZQK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 0.623

PSA 47.49

MR 53.159

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.00932

PM7_Total_Energy_ev -1744.53151

PM7_Electronic_Energy_ev -8828.50077

PM7_Dipole_Debye 5.77391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 199.41

PM7_COSMO_Volue_cubic_ang 211.95

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 9.047

PM7_Global_Hardness_ev 4.5235

PM7_Global_Softness_ev 0.22106775726760253

PM7_Chemical_Potential_ev -5.0705

PM7_Electronigativity_ev 5.0705

PM7_Back_Donation_Energy_ev -1.130875

PM7_Electrophilicity_ev 2.841822731292141

OPENEYE_Name 1-[(1~{R})-1,2-bis(phosphanyl)ethyl]pyrrolidin-2-one

SMILES C1(=O)CCCN1C(CP)P

Canonical_SMILES PC[C@H](N1CCCC1=O)P

InChI 1/C6H13NOP2/c8-5-2-1-3-7(5)6(10)4-9/h6H,1-4,9-10H2

InChI_3D 1S/C6H13NOP2/c8-5-2-1-3-7(5)6(10)4-9/h6H,1-4,9-10H2/t6-/m1/s1

AuxInfo 1/0/N:3,2,4,5,1,6,7,8,9,10/rA:23cCCCCCCNOPPHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;s1s4s6;d1;s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s9;s9;s10;s10;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-.5019,3.2911,0;.4981,3.2926,0;.5008,1.5426,0;-1.2577,1.2604,0;-1.5019,3.2895,0;.4966,4.2926,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-.5026,3.7911,0;-.5011,2.7911,0;.9981,3.2934,0;-1.7525,3.7222,0;-1.7512,2.8561,0;.9292,4.5433,0;.0632,4.5419,0;

Duplicates ChEBI185135_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185135_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185135_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185135_s0.sdf

Formula	C₆H₁₃NOP₂
MW	177.12
InChIKey	LQIAZOCLNBBZQK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	0.623
PSA	47.49
MR	53.159
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.00932
PM7_Total_Energy_ev	-1744.53151
PM7_Electronic_Energy_ev	-8828.50077
PM7_Dipole_Debye	5.77391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	199.41
PM7_COSMO_Volue_cubic_ang	211.95
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	9.047
PM7_Global_Hardness_ev	4.5235
PM7_Global_Softness_ev	0.22106775726760253
PM7_Chemical_Potential_ev	-5.0705
PM7_Electronigativity_ev	5.0705
PM7_Back_Donation_Energy_ev	-1.130875
PM7_Electrophilicity_ev	2.841822731292141
OPENEYE_Name	1-[(1~{R})-1,2-bis(phosphanyl)ethyl]pyrrolidin-2-one
SMILES	C1(=O)CCCN1C(CP)P
Canonical_SMILES	PC[C@H](N1CCCC1=O)P
InChI	1/C6H13NOP2/c8-5-2-1-3-7(5)6(10)4-9/h6H,1-4,9-10H2
InChI_3D	1S/C6H13NOP2/c8-5-2-1-3-7(5)6(10)4-9/h6H,1-4,9-10H2/t6-/m1/s1
AuxInfo	1/0/N:3,2,4,5,1,6,7,8,9,10/rA:23cCCCCCCNOPPHHHHHHHHHHHHH/rB:s1;s2;s3;;s5;s1s4s6;d1;s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s9;s9;s10;s10;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-.5019,3.2911,0;.4981,3.2926,0;.5008,1.5426,0;-1.2577,1.2604,0;-1.5019,3.2895,0;.4966,4.2926,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-.5026,3.7911,0;-.5011,2.7911,0;.9981,3.2934,0;-1.7525,3.7222,0;-1.7512,2.8561,0;.9292,4.5433,0;.0632,4.5419,0;
Duplicates	ChEBI185135_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185135_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185135_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185135_s0.sdf