CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192611_p0_t1 (2535017)

Formula C₈H₁₈N₃O₂

MW 188.25

InChIKey SGNYLEOOGFUPAU-IFFIIJIMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP -0.8154

PSA 62.97

MR 52.4634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.74544

PM7_Total_Energy_ev -2366.98208

PM7_Electronic_Energy_ev -14307.11494

PM7_Dipole_Debye 6.72299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.145

PM7_LUMO_Energy_ev -3.973

PM7_COSMO_Area_square_ang 231.71

PM7_COSMO_Volue_cubic_ang 248.84

PM7_Electron_Affinity_ev 3.973

PM7_Ionization_Energy_ev 13.145

PM7_Energy_Gap_ev 9.172

PM7_Global_Hardness_ev 4.586

PM7_Global_Softness_ev 0.21805494984736154

PM7_Chemical_Potential_ev -8.559

PM7_Electronigativity_ev 8.559

PM7_Back_Donation_Energy_ev -1.1465

PM7_Electrophilicity_ev 7.986969145224597

OPENEYE_Name diethyl-[2-[(2-nitrosoacetyl)amino]ethyl]ammonium

SMILES C(=O)(CN=O)NCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCNC(=O)CN=O)CC

InChI 1/C8H17N3O2/c1-3-11(4-2)6-5-9-8(12)7-10-13/h3-7H2,1-2H3,(H,9,12)/p+1/fC8H18N3O2/h9,11H/q+1

InChI_3D 1S/C8H17N3O2/c1-3-11(4-2)6-5-9-8(12)7-10-13/h3-7H2,1-2H3,(H,9,12)/p+1

AuxInfo 1/1/N:2,3,6,7,5,8,4,1,10,9,11,12,13/E:(1,2)(3,4)/F:m/E:m/rA:31nCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/rB:;;s1;;s2;s3;s5;s4;s1s5;s6s7s8;d1;d9;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;/rC:;-3.5,2.866,0;-5.5,.866,0;-.5,-.866,0;-1.5,.866,0;-3.5,1.866,0;-4.5,.866,0;-2.5,.866,0;-1,-1.7321,0;-.5,.866,0;-3.5,.866,0;1,0,0;-.5,-2.5981,0;-3,2.866,0;-4,2.866,0;-3.5,3.366,0;-5.5,.366,0;-5.5,1.366,0;-6,.866,0;-.067,-1.116,0;-.933,-.616,0;-1.5,.366,0;-1.5,1.366,0;-4,1.866,0;-3,1.866,0;-4.5,1.366,0;-4.5,.366,0;-2.5,1.366,0;-2.5,.366,0;-.25,1.299,0;-3.5,.366,0;

Duplicates CHEMBL5192611_p0_t1;CHEMBL5192611_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p0_t1.sdf

Formula	C₈H₁₈N₃O₂
MW	188.25
InChIKey	SGNYLEOOGFUPAU-IFFIIJIMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	-0.8154
PSA	62.97
MR	52.4634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.74544
PM7_Total_Energy_ev	-2366.98208
PM7_Electronic_Energy_ev	-14307.11494
PM7_Dipole_Debye	6.72299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.145
PM7_LUMO_Energy_ev	-3.973
PM7_COSMO_Area_square_ang	231.71
PM7_COSMO_Volue_cubic_ang	248.84
PM7_Electron_Affinity_ev	3.973
PM7_Ionization_Energy_ev	13.145
PM7_Energy_Gap_ev	9.172
PM7_Global_Hardness_ev	4.586
PM7_Global_Softness_ev	0.21805494984736154
PM7_Chemical_Potential_ev	-8.559
PM7_Electronigativity_ev	8.559
PM7_Back_Donation_Energy_ev	-1.1465
PM7_Electrophilicity_ev	7.986969145224597
OPENEYE_Name	diethyl-[2-[(2-nitrosoacetyl)amino]ethyl]ammonium
SMILES	C(=O)(CN=O)NCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCNC(=O)CN=O)CC
InChI	1/C8H17N3O2/c1-3-11(4-2)6-5-9-8(12)7-10-13/h3-7H2,1-2H3,(H,9,12)/p+1/fC8H18N3O2/h9,11H/q+1
InChI_3D	1S/C8H17N3O2/c1-3-11(4-2)6-5-9-8(12)7-10-13/h3-7H2,1-2H3,(H,9,12)/p+1
AuxInfo	1/1/N:2,3,6,7,5,8,4,1,10,9,11,12,13/E:(1,2)(3,4)/F:m/E:m/rA:31nCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/rB:;;s1;;s2;s3;s5;s4;s1s5;s6s7s8;d1;d9;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;/rC:;-3.5,2.866,0;-5.5,.866,0;-.5,-.866,0;-1.5,.866,0;-3.5,1.866,0;-4.5,.866,0;-2.5,.866,0;-1,-1.7321,0;-.5,.866,0;-3.5,.866,0;1,0,0;-.5,-2.5981,0;-3,2.866,0;-4,2.866,0;-3.5,3.366,0;-5.5,.366,0;-5.5,1.366,0;-6,.866,0;-.067,-1.116,0;-.933,-.616,0;-1.5,.366,0;-1.5,1.366,0;-4,1.866,0;-3,1.866,0;-4.5,1.366,0;-4.5,.366,0;-2.5,1.366,0;-2.5,.366,0;-.25,1.299,0;-3.5,.366,0;
Duplicates	CHEMBL5192611_p0_t1;CHEMBL5192611_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192611_p0_t1.sdf