CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107570_s0_p0 (8077)

Formula C₉H₁₈N₄O

MW 198.27

InChIKey MRADEWHTWCHGDS-DNLIQDCSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP 0.8568

PSA 82.21

MR 59.3738

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.56293

PM7_Total_Energy_ev -2388.70403

PM7_Electronic_Energy_ev -15233.83387

PM7_Dipole_Debye 7.64503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev 1.318

PM7_COSMO_Area_square_ang 235.82

PM7_COSMO_Volue_cubic_ang 254

PM7_Electron_Affinity_ev -1.318

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 9.824

PM7_Global_Hardness_ev 4.912

PM7_Global_Softness_ev 0.20358306188925082

PM7_Chemical_Potential_ev -3.594

PM7_Electronigativity_ev 3.594

PM7_Back_Donation_Energy_ev -1.228

PM7_Electrophilicity_ev 1.3148245114006514

OPENEYE_Name 2-[(3~{R})-1-carbamimidoyl-3-piperidyl]-~{N}-methyl-acetamide

SMILES C(=O)(CC1CCCN(C1)C(=N)N)NC

Canonical_SMILES CNC(=O)C[C@H]1CCCN(C1)C(=N)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)/f/h10,12H,11H2

InChI_3D 1S/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)/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/rA:32cCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;;s1s7;w2;s2s5s6;s2;s1s8;d1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s12;s12;s13;/rC:3.5762,.9724,0;0,3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.9041,2.0845,0;2.5912,.7997,0;-.866,3.5104,0;0,2.0104,0;.866,3.5104,0;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;-.866,4.0104,0;.866,4.0104,0;1.299,3.2604,0;3.5981,2.2951,0;

Duplicates CHEMBL107570_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107570_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107570_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107570_s0_p0.sdf

Formula	C₉H₁₈N₄O
MW	198.27
InChIKey	MRADEWHTWCHGDS-DNLIQDCSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	0.8568
PSA	82.21
MR	59.3738
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.56293
PM7_Total_Energy_ev	-2388.70403
PM7_Electronic_Energy_ev	-15233.83387
PM7_Dipole_Debye	7.64503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	1.318
PM7_COSMO_Area_square_ang	235.82
PM7_COSMO_Volue_cubic_ang	254
PM7_Electron_Affinity_ev	-1.318
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	9.824
PM7_Global_Hardness_ev	4.912
PM7_Global_Softness_ev	0.20358306188925082
PM7_Chemical_Potential_ev	-3.594
PM7_Electronigativity_ev	3.594
PM7_Back_Donation_Energy_ev	-1.228
PM7_Electrophilicity_ev	1.3148245114006514
OPENEYE_Name	2-[(3~{R})-1-carbamimidoyl-3-piperidyl]-~{N}-methyl-acetamide
SMILES	C(=O)(CC1CCCN(C1)C(=N)N)NC
Canonical_SMILES	CNC(=O)C[C@H]1CCCN(C1)C(=N)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)/f/h10,12H,11H2
InChI_3D	1S/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)/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/rA:32cCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;;s1s7;w2;s2s5s6;s2;s1s8;d1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s12;s12;s13;/rC:3.5762,.9724,0;0,3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.9041,2.0845,0;2.5912,.7997,0;-.866,3.5104,0;0,2.0104,0;.866,3.5104,0;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;-.866,4.0104,0;.866,4.0104,0;1.299,3.2604,0;3.5981,2.2951,0;
Duplicates	CHEMBL107570_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107570_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107570_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107570_s0_p0.sdf