CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183403_s0 (98218)

Formula C₆H₁₁N₃O₂

MW 157.17

InChIKey NYCBGDUPPBUSPC-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP -0.0775

PSA 84.22

MR 41.4678

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.13661

PM7_Total_Energy_ev -2034.96495

PM7_Electronic_Energy_ev -10696.53506

PM7_Dipole_Debye 4.62478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev 0.683

PM7_COSMO_Area_square_ang 180.08

PM7_COSMO_Volue_cubic_ang 183.15

PM7_Electron_Affinity_ev -0.683

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 10.346

PM7_Global_Hardness_ev 5.173

PM7_Global_Softness_ev 0.19331142470520007

PM7_Chemical_Potential_ev -4.49

PM7_Electronigativity_ev 4.49

PM7_Back_Donation_Energy_ev -1.29325

PM7_Electrophilicity_ev 1.948588826599652

OPENEYE_Name (3~{R})-2-oxopiperidine-3-carbohydrazide

SMILES C1(=O)C(CCCN1)C(=O)NN

Canonical_SMILES NNC(=O)[C@@H]1CCCNC1=O

InChI 1/C6H11N3O2/c7-9-6(11)4-2-1-3-8-5(4)10/h4H,1-3,7H2,(H,8,10)(H,9,11)/f/h8-9H

InChI_3D 1S/C6H11N3O2/c7-9-6(11)4-2-1-3-8-5(4)10/h4H,1-3,7H2,(H,8,10)(H,9,11)/t4-/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,8,7,9,10,11/F:m/rA:22cCCCCCCNNNOOHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s1s5;;s2s8;d1;d2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;/rC:-.8675,1.5027,0;-1.4629,-1.1481,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;0,2.0104,0;-2.7875,-2.264,0;-2.4473,-1.3237,0;-1.735,2.0001,0;-.8186,-1.9129,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;0,2.5104,0;-2.4654,-2.6464,0;-3.2798,-2.3518,0;-2.7695,-.9413,0;

Duplicates ChEBI183403_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183403_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183403_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183403_s0.sdf

Formula	C₆H₁₁N₃O₂
MW	157.17
InChIKey	NYCBGDUPPBUSPC-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	-0.0775
PSA	84.22
MR	41.4678
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.13661
PM7_Total_Energy_ev	-2034.96495
PM7_Electronic_Energy_ev	-10696.53506
PM7_Dipole_Debye	4.62478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	0.683
PM7_COSMO_Area_square_ang	180.08
PM7_COSMO_Volue_cubic_ang	183.15
PM7_Electron_Affinity_ev	-0.683
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	10.346
PM7_Global_Hardness_ev	5.173
PM7_Global_Softness_ev	0.19331142470520007
PM7_Chemical_Potential_ev	-4.49
PM7_Electronigativity_ev	4.49
PM7_Back_Donation_Energy_ev	-1.29325
PM7_Electrophilicity_ev	1.948588826599652
OPENEYE_Name	(3~{R})-2-oxopiperidine-3-carbohydrazide
SMILES	C1(=O)C(CCCN1)C(=O)NN
Canonical_SMILES	NNC(=O)[C@@H]1CCCNC1=O
InChI	1/C6H11N3O2/c7-9-6(11)4-2-1-3-8-5(4)10/h4H,1-3,7H2,(H,8,10)(H,9,11)/f/h8-9H
InChI_3D	1S/C6H11N3O2/c7-9-6(11)4-2-1-3-8-5(4)10/h4H,1-3,7H2,(H,8,10)(H,9,11)/t4-/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,8,7,9,10,11/F:m/rA:22cCCCCCCNNNOOHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s1s5;;s2s8;d1;d2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;/rC:-.8675,1.5027,0;-1.4629,-1.1481,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;0,2.0104,0;-2.7875,-2.264,0;-2.4473,-1.3237,0;-1.735,2.0001,0;-.8186,-1.9129,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;0,2.5104,0;-2.4654,-2.6464,0;-3.2798,-2.3518,0;-2.7695,-.9413,0;
Duplicates	ChEBI183403_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183403_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183403_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183403_s0.sdf