CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101656_p0 (1773)

Formula C₁₀H₂₁N₅O

MW 227.31

InChIKey GZARBUXJNLDHFQ-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 -25.94171

PM7_Total_Energy_ev -2738.12488

PM7_Electronic_Energy_ev -18988.2711

PM7_Dipole_Debye 4.46166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev 1.434

PM7_COSMO_Area_square_ang 265.31

PM7_COSMO_Volue_cubic_ang 292.5

PM7_Electron_Affinity_ev -1.434

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 10.218

PM7_Global_Hardness_ev 5.109

PM7_Global_Softness_ev 0.19573302016050106

PM7_Chemical_Potential_ev -3.675

PM7_Electronigativity_ev 3.675

PM7_Back_Donation_Energy_ev -1.27725

PM7_Electrophilicity_ev 1.3217483852025838

OPENEYE_Name 2-[(1~{S})-3-amino-1-(piperidine-1-carbonyl)propyl]guanidine

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

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

InChI 1/C10H21N5O/c11-5-4-8(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/c11-5-4-8(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;d2s10;s1s6s7;s2;s2;s9;d1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s14;s14;s15;s15;/rC:0,3.7604,0;2.366,3.3944,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.366,5.1264,0;-.134,5.9925,0;.866,4.2604,0;1.366,3.3944,0;0,2.0104,0;2.866,4.2604,0;2.866,2.5283,0;-.634,6.8585,0;-.866,4.2604,0;.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;.799,5.3764,0;-.067,4.8764,0;-.567,5.7425,0;.299,6.2425,0;1.299,4.5104,0;2.616,4.6934,0;3.366,4.2604,0;3.366,2.5283,0;2.616,2.0953,0;-1.134,6.8585,0;-.384,7.2915,0;

Duplicates CHEMBL101656_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101656_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101656_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101656_p0.sdf

Formula	C₁₀H₂₁N₅O
MW	227.31
InChIKey	GZARBUXJNLDHFQ-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	-25.94171
PM7_Total_Energy_ev	-2738.12488
PM7_Electronic_Energy_ev	-18988.2711
PM7_Dipole_Debye	4.46166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	1.434
PM7_COSMO_Area_square_ang	265.31
PM7_COSMO_Volue_cubic_ang	292.5
PM7_Electron_Affinity_ev	-1.434
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	10.218
PM7_Global_Hardness_ev	5.109
PM7_Global_Softness_ev	0.19573302016050106
PM7_Chemical_Potential_ev	-3.675
PM7_Electronigativity_ev	3.675
PM7_Back_Donation_Energy_ev	-1.27725
PM7_Electrophilicity_ev	1.3217483852025838
OPENEYE_Name	2-[(1~{S})-3-amino-1-(piperidine-1-carbonyl)propyl]guanidine
SMILES	C(=O)(C(CCN)N=C(N)N)N1CCCCC1
Canonical_SMILES	NCC[C@@H](C(=O)N1CCCCC1)N=C(N)N
InChI	1/C10H21N5O/c11-5-4-8(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/c11-5-4-8(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;d2s10;s1s6s7;s2;s2;s9;d1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s14;s14;s15;s15;/rC:0,3.7604,0;2.366,3.3944,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.366,5.1264,0;-.134,5.9925,0;.866,4.2604,0;1.366,3.3944,0;0,2.0104,0;2.866,4.2604,0;2.866,2.5283,0;-.634,6.8585,0;-.866,4.2604,0;.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;.799,5.3764,0;-.067,4.8764,0;-.567,5.7425,0;.299,6.2425,0;1.299,4.5104,0;2.616,4.6934,0;3.366,4.2604,0;3.366,2.5283,0;2.616,2.0953,0;-1.134,6.8585,0;-.384,7.2915,0;
Duplicates	CHEMBL101656_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101656_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101656_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101656_p0.sdf