CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101656_p7 (1774)

Formula C₁₀H₂₃N₅O

MW 229.32

InChIKey GZARBUXJNLDHFQ-INIPIAHJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.23

logP -0.1744

PSA 123.84

MR 69.1086

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 309.96478

PM7_Total_Energy_ev -2750.20546

PM7_Electronic_Energy_ev -19664.18527

PM7_Dipole_Debye 18.2741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.091

PM7_LUMO_Energy_ev -6.915

PM7_COSMO_Area_square_ang 267.93

PM7_COSMO_Volue_cubic_ang 299.31

PM7_Electron_Affinity_ev 6.915

PM7_Ionization_Energy_ev 15.091

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -11.003

PM7_Electronigativity_ev 11.003

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 14.80748642367906

OPENEYE_Name [(1~{S})-3-azaniumyl-1-(piperidine-1-carbonyl)propyl]-(diaminomethylene)ammonium

SMILES C(=O)(C(CC[NH3+])[NH+]=C(N)N)N1CCCCC1

Canonical_SMILES [NH3+]CC[C@@H](C(=O)N1CCCCC1)[NH]=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)/p+2/fC10H23N5O/h11,14H,12-13H2/q+2

InChI_3D 1S/C10H22N5O/c11-5-4-8(14-10(12)13)9(16)15-6-2-1-3-7-15/h8,14H,1-7,11-13H2/p+1/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:39cCCCCCCCCCCN+NNNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s11;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;1.067,6.6085,0;.201,7.1085,0;-1.116,2.9614,0;.884,7.2915,0;

Duplicates CHEMBL101656_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101656_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101656_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101656_p7.sdf

Formula	C₁₀H₂₃N₅O
MW	229.32
InChIKey	GZARBUXJNLDHFQ-INIPIAHJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.23
logP	-0.1744
PSA	123.84
MR	69.1086
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	309.96478
PM7_Total_Energy_ev	-2750.20546
PM7_Electronic_Energy_ev	-19664.18527
PM7_Dipole_Debye	18.2741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.091
PM7_LUMO_Energy_ev	-6.915
PM7_COSMO_Area_square_ang	267.93
PM7_COSMO_Volue_cubic_ang	299.31
PM7_Electron_Affinity_ev	6.915
PM7_Ionization_Energy_ev	15.091
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-11.003
PM7_Electronigativity_ev	11.003
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	14.80748642367906
OPENEYE_Name	[(1~{S})-3-azaniumyl-1-(piperidine-1-carbonyl)propyl]-(diaminomethylene)ammonium
SMILES	C(=O)(C(CC[NH3+])[NH+]=C(N)N)N1CCCCC1
Canonical_SMILES	[NH3+]CC[C@@H](C(=O)N1CCCCC1)[NH]=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)/p+2/fC10H23N5O/h11,14H,12-13H2/q+2
InChI_3D	1S/C10H22N5O/c11-5-4-8(14-10(12)13)9(16)15-6-2-1-3-7-15/h8,14H,1-7,11-13H2/p+1/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:39cCCCCCCCCCCN+NNNN+OHHHHHHHHHHHHHHHHHHHHHHH/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;s11;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;1.067,6.6085,0;.201,7.1085,0;-1.116,2.9614,0;.884,7.2915,0;
Duplicates	CHEMBL101656_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101656_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101656_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101656_p7.sdf