CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101401_p7 (1478)

Formula C₁₀H₂₃N₅O

MW 229.32

InChIKey QKNZZHHRLYHBSF-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 308.5224

PM7_Total_Energy_ev -2750.32707

PM7_Electronic_Energy_ev -19104.69785

PM7_Dipole_Debye 14.31772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.354

PM7_LUMO_Energy_ev -6.902

PM7_COSMO_Area_square_ang 274.77

PM7_COSMO_Volue_cubic_ang 297.27

PM7_Electron_Affinity_ev 6.902

PM7_Ionization_Energy_ev 15.354

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -11.128

PM7_Electronigativity_ev 11.128

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 14.651252247988642

OPENEYE_Name [(3~{S})-3-azaniumyl-4-oxo-4-(1-piperidyl)butyl]-(diaminomethylene)ammonium

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

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

InChI_3D 1S/C10H22N5O/c11-8(4-5-14-10(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;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;s11;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;-4.3301,3.5104,0;-5.1962,5.0104,0;-.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;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.116,3.0774,0;-3.8971,3.2604,0;-4.7631,3.2604,0;-5.6292,4.7604,0;-5.1962,5.5104,0;-.799,4.6264,0;-.116,4.8094,0;-3.4641,5.5104,0;.067,4.1264,0;

Duplicates CHEMBL101401_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101401_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101401_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101401_p7.sdf

Formula	C₁₀H₂₃N₅O
MW	229.32
InChIKey	QKNZZHHRLYHBSF-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	308.5224
PM7_Total_Energy_ev	-2750.32707
PM7_Electronic_Energy_ev	-19104.69785
PM7_Dipole_Debye	14.31772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.354
PM7_LUMO_Energy_ev	-6.902
PM7_COSMO_Area_square_ang	274.77
PM7_COSMO_Volue_cubic_ang	297.27
PM7_Electron_Affinity_ev	6.902
PM7_Ionization_Energy_ev	15.354
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-11.128
PM7_Electronigativity_ev	11.128
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	14.651252247988642
OPENEYE_Name	[(3~{S})-3-azaniumyl-4-oxo-4-(1-piperidyl)butyl]-(diaminomethylene)ammonium
SMILES	C(=O)(C(CC[NH+]=C(N)N)[NH3+])N1CCCCC1
Canonical_SMILES	[NH3+][C@H](C(=O)N1CCCCC1)CC[NH]=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)/p+2/fC10H23N5O/h11,14H,12-13H2/q+2
InChI_3D	1S/C10H22N5O/c11-8(4-5-14-10(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;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;s11;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;-4.3301,3.5104,0;-5.1962,5.0104,0;-.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;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.116,3.0774,0;-3.8971,3.2604,0;-4.7631,3.2604,0;-5.6292,4.7604,0;-5.1962,5.5104,0;-.799,4.6264,0;-.116,4.8094,0;-3.4641,5.5104,0;.067,4.1264,0;
Duplicates	CHEMBL101401_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101401_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101401_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101401_p7.sdf