CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102906_p0_t0 (3016)

Formula C₁₃H₂₀N₂O

MW 220.31

InChIKey UGFBGIUUOZPRCX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 3.1913

PSA 35.83

MR 69.4165

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.43236

PM7_Total_Energy_ev -2533.37163

PM7_Electronic_Energy_ev -16519.67782

PM7_Dipole_Debye 3.03095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.265

PM7_LUMO_Energy_ev -0.035

PM7_COSMO_Area_square_ang 282.03

PM7_COSMO_Volue_cubic_ang 299.82

PM7_Electron_Affinity_ev 0.035

PM7_Ionization_Energy_ev 8.265

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -4.15

PM7_Electronigativity_ev 4.15

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 2.092648845686513

OPENEYE_Name ~{N}-(4-butyl-2-methyl-phenyl)-~{N}'-hydroxy-~{N}-methyl-formamidine

SMILES c1cc(c(cc1CCCC)C)N(C=NO)C

Canonical_SMILES CCCCc1ccc(c(c1)C)N(/C=N/O)C

InChI 1/C13H20N2O/c1-4-5-6-12-7-8-13(11(2)9-12)15(3)10-14-16/h7-10,16H,4-6H2,1-3H3

InChI_3D 1S/C13H20N2O/c1-4-5-6-12-7-8-13(11(2)9-12)15(3)10-14-16/h7-10,16H,4-6H2,1-3H3/b14-10+

AuxInfo 1/0/N:9,8,10,12,13,11,1,2,3,7,5,4,6,14,15,16/rA:36nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s5;;;s4;s9;s11s12;w7;s6s7s10;s14;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;1.735,2.0001,0;-3,-1.75,0;-.866,4.2604,0;0,-1.75,0;-2,-1.75,0;-1,-1.75,0;.866,5.2604,0;0,3.7604,0;1.7321,5.7604,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.299,4.0104,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;-1.116,3.8274,0;-.616,4.6934,0;-1.299,4.5104,0;0,-2.25,0;.5,-1.75,0;-2,-1.25,0;-2,-2.25,0;-1,-2.25,0;-1,-1.25,0;1.7321,6.2604,0;

Duplicates CHEMBL102906_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p0_t0.sdf

Formula	C₁₃H₂₀N₂O
MW	220.31
InChIKey	UGFBGIUUOZPRCX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	3.1913
PSA	35.83
MR	69.4165
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.43236
PM7_Total_Energy_ev	-2533.37163
PM7_Electronic_Energy_ev	-16519.67782
PM7_Dipole_Debye	3.03095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.265
PM7_LUMO_Energy_ev	-0.035
PM7_COSMO_Area_square_ang	282.03
PM7_COSMO_Volue_cubic_ang	299.82
PM7_Electron_Affinity_ev	0.035
PM7_Ionization_Energy_ev	8.265
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-4.15
PM7_Electronigativity_ev	4.15
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	2.092648845686513
OPENEYE_Name	~{N}-(4-butyl-2-methyl-phenyl)-~{N}'-hydroxy-~{N}-methyl-formamidine
SMILES	c1cc(c(cc1CCCC)C)N(C=NO)C
Canonical_SMILES	CCCCc1ccc(c(c1)C)N(/C=N/O)C
InChI	1/C13H20N2O/c1-4-5-6-12-7-8-13(11(2)9-12)15(3)10-14-16/h7-10,16H,4-6H2,1-3H3
InChI_3D	1S/C13H20N2O/c1-4-5-6-12-7-8-13(11(2)9-12)15(3)10-14-16/h7-10,16H,4-6H2,1-3H3/b14-10+
AuxInfo	1/0/N:9,8,10,12,13,11,1,2,3,7,5,4,6,14,15,16/rA:36nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s5;;;s4;s9;s11s12;w7;s6s7s10;s14;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;1.735,2.0001,0;-3,-1.75,0;-.866,4.2604,0;0,-1.75,0;-2,-1.75,0;-1,-1.75,0;.866,5.2604,0;0,3.7604,0;1.7321,5.7604,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.299,4.0104,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;-1.116,3.8274,0;-.616,4.6934,0;-1.299,4.5104,0;0,-2.25,0;.5,-1.75,0;-2,-1.25,0;-2,-2.25,0;-1,-2.25,0;-1,-1.25,0;1.7321,6.2604,0;
Duplicates	CHEMBL102906_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p0_t0.sdf