CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101401_p0 (1477)

Formula C₁₀H₂₁N₅O

MW 227.31

InChIKey QKNZZHHRLYHBSF-KGJHZMDYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.23

logP 1.0285

PSA 110.73

MR 66.8882

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.33922

PM7_Total_Energy_ev -2738.33368

PM7_Electronic_Energy_ev -18789.86633

PM7_Dipole_Debye 4.12619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev 1.61

PM7_COSMO_Area_square_ang 266.18

PM7_COSMO_Volue_cubic_ang 287.32

PM7_Electron_Affinity_ev -1.61

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 10.357

PM7_Global_Hardness_ev 5.1785

PM7_Global_Softness_ev 0.19310611180843873

PM7_Chemical_Potential_ev -3.5685

PM7_Electronigativity_ev 3.5685

PM7_Back_Donation_Energy_ev -1.294625

PM7_Electrophilicity_ev 1.229525176209327

OPENEYE_Name 2-[(3~{S})-3-amino-4-oxo-4-(1-piperidyl)butyl]guanidine

SMILES C(=O)(C(CCN=C(N)N)N)N1CCCCC1

Canonical_SMILES N[C@H](C(=O)N1CCCCC1)CCN=C(N)N

InChI 1/C10H21N5O/c11-8(4-5-14-10(12)13)9(16)15-6-2-1-3-7-15/h8H,1-7,11H2,(H4,12,13,14)/f/h12-13H2

InChI_3D 1S/C10H21N5O/c11-8(4-5-14-10(12)13)9(16)15-6-2-1-3-7-15/h8H,1-7,11H2,(H4,12,13,14)/t8-/m0/s1

AuxInfo 1/1/N:3,4,5,8,9,6,7,10,1,2,15,13,14,11,12,16/E:(2,3)(6,7)(12,13)/F:m/E:m/rA:37cCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s8;s1s8;d2s9;s1s6s7;s2;s2;s10;d1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s14;s14;s15;s15;/rC:0,3.0104,0;4.3301,4.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7321,4.0104,0;2.5981,4.5104,0;.866,3.5104,0;3.4641,5.0104,0;0,2.0104,0;5.1962,5.0104,0;4.3301,3.5104,0;.366,4.3764,0;-.866,3.5104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9821,3.5774,0;1.4821,4.4434,0;2.3481,4.9434,0;2.8481,4.0774,0;1.116,3.0774,0;5.1962,5.5104,0;5.6292,4.7604,0;4.7631,3.2604,0;3.8971,3.2604,0;-.134,4.3764,0;.616,4.8094,0;

Duplicates CHEMBL101401_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101401_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101401_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101401_p0.sdf

Formula	C₁₀H₂₁N₅O
MW	227.31
InChIKey	QKNZZHHRLYHBSF-KGJHZMDYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.23
logP	1.0285
PSA	110.73
MR	66.8882
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.33922
PM7_Total_Energy_ev	-2738.33368
PM7_Electronic_Energy_ev	-18789.86633
PM7_Dipole_Debye	4.12619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	1.61
PM7_COSMO_Area_square_ang	266.18
PM7_COSMO_Volue_cubic_ang	287.32
PM7_Electron_Affinity_ev	-1.61
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	10.357
PM7_Global_Hardness_ev	5.1785
PM7_Global_Softness_ev	0.19310611180843873
PM7_Chemical_Potential_ev	-3.5685
PM7_Electronigativity_ev	3.5685
PM7_Back_Donation_Energy_ev	-1.294625
PM7_Electrophilicity_ev	1.229525176209327
OPENEYE_Name	2-[(3~{S})-3-amino-4-oxo-4-(1-piperidyl)butyl]guanidine
SMILES	C(=O)(C(CCN=C(N)N)N)N1CCCCC1
Canonical_SMILES	N[C@H](C(=O)N1CCCCC1)CCN=C(N)N
InChI	1/C10H21N5O/c11-8(4-5-14-10(12)13)9(16)15-6-2-1-3-7-15/h8H,1-7,11H2,(H4,12,13,14)/f/h12-13H2
InChI_3D	1S/C10H21N5O/c11-8(4-5-14-10(12)13)9(16)15-6-2-1-3-7-15/h8H,1-7,11H2,(H4,12,13,14)/t8-/m0/s1
AuxInfo	1/1/N:3,4,5,8,9,6,7,10,1,2,15,13,14,11,12,16/E:(2,3)(6,7)(12,13)/F:m/E:m/rA:37cCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;s8;s1s8;d2s9;s1s6s7;s2;s2;s10;d1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s14;s14;s15;s15;/rC:0,3.0104,0;4.3301,4.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7321,4.0104,0;2.5981,4.5104,0;.866,3.5104,0;3.4641,5.0104,0;0,2.0104,0;5.1962,5.0104,0;4.3301,3.5104,0;.366,4.3764,0;-.866,3.5104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9821,3.5774,0;1.4821,4.4434,0;2.3481,4.9434,0;2.8481,4.0774,0;1.116,3.0774,0;5.1962,5.5104,0;5.6292,4.7604,0;4.7631,3.2604,0;3.8971,3.2604,0;-.134,4.3764,0;.616,4.8094,0;
Duplicates	CHEMBL101401_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101401_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101401_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101401_p0.sdf