CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179576_s0 (95547)

Formula C₄H₈N₂O₂

MW 116.12

InChIKey XDZKGLWJXJTZJZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.03

logP -0.3277

PSA 52.9

MR 31.9388

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.88165

PM7_Total_Energy_ev -1560.12452

PM7_Electronic_Energy_ev -6747.23883

PM7_Dipole_Debye 4.95099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 143.08

PM7_COSMO_Volue_cubic_ang 135.55

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 9.272

PM7_Global_Hardness_ev 4.636

PM7_Global_Softness_ev 0.21570319240724764

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -1.159

PM7_Electrophilicity_ev 2.558956104400345

OPENEYE_Name (3~{S})-1-nitrosopyrrolidin-3-ol

SMILES C1CN(CC1O)N=O

Canonical_SMILES O=NN1CC[C@@H](C1)O

InChI 1/C4H8N2O2/c7-4-1-2-6(3-4)5-8/h4,7H,1-3H2

InChI_3D 1S/C4H8N2O2/c7-4-1-2-6(3-4)5-8/h4,7H,1-3H2/t4-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,8,7/rA:16cCCCCNNOOHHHHHHHH/rB:s1;;s1s3;;s2s3s5;d5;s4;s1;s1;s2;s2;s3;s3;s4;s8;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.4993,2.5426,0;.5008,1.5426,0;-.3675,3.0413,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.8664,-.8424,0;

Duplicates ChEBI179576_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179576_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179576_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179576_s0.sdf

Formula	C₄H₈N₂O₂
MW	116.12
InChIKey	XDZKGLWJXJTZJZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.03
logP	-0.3277
PSA	52.9
MR	31.9388
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.88165
PM7_Total_Energy_ev	-1560.12452
PM7_Electronic_Energy_ev	-6747.23883
PM7_Dipole_Debye	4.95099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	143.08
PM7_COSMO_Volue_cubic_ang	135.55
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	9.272
PM7_Global_Hardness_ev	4.636
PM7_Global_Softness_ev	0.21570319240724764
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-1.159
PM7_Electrophilicity_ev	2.558956104400345
OPENEYE_Name	(3~{S})-1-nitrosopyrrolidin-3-ol
SMILES	C1CN(CC1O)N=O
Canonical_SMILES	O=NN1CC[C@@H](C1)O
InChI	1/C4H8N2O2/c7-4-1-2-6(3-4)5-8/h4,7H,1-3H2
InChI_3D	1S/C4H8N2O2/c7-4-1-2-6(3-4)5-8/h4,7H,1-3H2/t4-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,8,7/rA:16cCCCCNNOOHHHHHHHH/rB:s1;;s1s3;;s2s3s5;d5;s4;s1;s1;s2;s2;s3;s3;s4;s8;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.4993,2.5426,0;.5008,1.5426,0;-.3675,3.0413,0;2.7127,-.3666,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.8664,-.8424,0;
Duplicates	ChEBI179576_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179576_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179576_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179576_s0.sdf