CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107570_s0_p7 (8078)

Formula C₉H₁₉N₄O

MW 199.28

InChIKey MRADEWHTWCHGDS-POQHGBJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP 1.071

PSA 84.38

MR 60.3365

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.404

PM7_Total_Energy_ev -2397.07614

PM7_Electronic_Energy_ev -15700.50373

PM7_Dipole_Debye 4.74803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.689

PM7_LUMO_Energy_ev -3.644

PM7_COSMO_Area_square_ang 234.78

PM7_COSMO_Volue_cubic_ang 252.46

PM7_Electron_Affinity_ev 3.644

PM7_Ionization_Energy_ev 12.689

PM7_Energy_Gap_ev 9.045

PM7_Global_Hardness_ev 4.5225

PM7_Global_Softness_ev 0.22111663902708678

PM7_Chemical_Potential_ev -8.1665

PM7_Electronigativity_ev 8.1665

PM7_Back_Donation_Energy_ev -1.130625

PM7_Electrophilicity_ev 7.373324737423991

OPENEYE_Name [amino-[(3~{R})-3-[2-(methylamino)-2-oxo-ethyl]-1-piperidyl]methylene]ammonium

SMILES C(=O)(CC1CCCN(C1)C(=[NH2+])N)NC

Canonical_SMILES CNC(=O)C[C@H]1CCCN(C1)C(=[NH2])N

InChI 1/C9H18N4O/c1-12-8(14)5-7-3-2-4-13(6-7)9(10)11/h7H,2-6H2,1H3,(H3,10,11)(H,12,14)/p+1/fC9H19N4O/h12H,10-11H2/q+1

InChI_3D 1S/C9H19N4O/c1-12-8(14)5-7-3-2-4-13(6-7)9(10)11/h7H,2-6,10-11H2,1H3,(H,12,14)/t7-/m1/s1

AuxInfo 1/1/N:8,3,4,5,9,6,7,1,2,10,12,13,11,14/E:(10,11)/F:m/E:m/rA:33cCCCCCCCCCN+NNNOHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;;s1s7;d2;s2s5s6;s2;s1s8;d1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s12;s12;s13;s10;/rC:3.5762,.9724,0;0,3.7604,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.9041,2.0845,0;2.5912,.7997,0;.866,4.2604,0;0,2.0104,0;-.866,4.2604,0;3.9191,1.9118,0;4.2182,.2057,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;4.8177,2.577,0;5.3966,2.1708,0;4.9904,1.592,0;2.6776,.3072,0;2.5049,1.2922,0;.866,4.7604,0;-1.299,4.0104,0;-.866,4.7604,0;3.5981,2.2951,0;1.299,4.0104,0;

Duplicates CHEMBL107570_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107570_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107570_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107570_s0_p7.sdf

Formula	C₉H₁₉N₄O
MW	199.28
InChIKey	MRADEWHTWCHGDS-POQHGBJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	1.071
PSA	84.38
MR	60.3365
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.404
PM7_Total_Energy_ev	-2397.07614
PM7_Electronic_Energy_ev	-15700.50373
PM7_Dipole_Debye	4.74803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.689
PM7_LUMO_Energy_ev	-3.644
PM7_COSMO_Area_square_ang	234.78
PM7_COSMO_Volue_cubic_ang	252.46
PM7_Electron_Affinity_ev	3.644
PM7_Ionization_Energy_ev	12.689
PM7_Energy_Gap_ev	9.045
PM7_Global_Hardness_ev	4.5225
PM7_Global_Softness_ev	0.22111663902708678
PM7_Chemical_Potential_ev	-8.1665
PM7_Electronigativity_ev	8.1665
PM7_Back_Donation_Energy_ev	-1.130625
PM7_Electrophilicity_ev	7.373324737423991
OPENEYE_Name	[amino-[(3~{R})-3-[2-(methylamino)-2-oxo-ethyl]-1-piperidyl]methylene]ammonium
SMILES	C(=O)(CC1CCCN(C1)C(=[NH2+])N)NC
Canonical_SMILES	CNC(=O)C[C@H]1CCCN(C1)C(=[NH2])N
InChI	1/C9H18N4O/c1-12-8(14)5-7-3-2-4-13(6-7)9(10)11/h7H,2-6H2,1H3,(H3,10,11)(H,12,14)/p+1/fC9H19N4O/h12H,10-11H2/q+1
InChI_3D	1S/C9H19N4O/c1-12-8(14)5-7-3-2-4-13(6-7)9(10)11/h7H,2-6,10-11H2,1H3,(H,12,14)/t7-/m1/s1
AuxInfo	1/1/N:8,3,4,5,9,6,7,1,2,10,12,13,11,14/E:(10,11)/F:m/E:m/rA:33cCCCCCCCCCN+NNNOHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;;s1s7;d2;s2s5s6;s2;s1s8;d1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s12;s12;s13;s10;/rC:3.5762,.9724,0;0,3.7604,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.9041,2.0845,0;2.5912,.7997,0;.866,4.2604,0;0,2.0104,0;-.866,4.2604,0;3.9191,1.9118,0;4.2182,.2057,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;4.8177,2.577,0;5.3966,2.1708,0;4.9904,1.592,0;2.6776,.3072,0;2.5049,1.2922,0;.866,4.7604,0;-1.299,4.0104,0;-.866,4.7604,0;3.5981,2.2951,0;1.299,4.0104,0;
Duplicates	CHEMBL107570_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107570_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107570_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107570_s0_p7.sdf