CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102906_p7_t0 (3018)

Formula C₁₃H₂₁N₂O

MW 221.32

InChIKey UGFBGIUUOZPRCX-CHPWCYKLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 3.4055

PSA 47.32

MR 70.3792

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.77692

PM7_Total_Energy_ev -2540.22288

PM7_Electronic_Energy_ev -16859.77766

PM7_Dipole_Debye 13.42809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.646

PM7_LUMO_Energy_ev -4.503

PM7_COSMO_Area_square_ang 284.11

PM7_COSMO_Volue_cubic_ang 302.53

PM7_Electron_Affinity_ev 4.503

PM7_Ionization_Energy_ev 12.646

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -8.5745

PM7_Electronigativity_ev 8.5745

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 9.028865313766426

OPENEYE_Name (~{E})-(4-butyl-~{N},2-dimethyl-anilino)methylene-hydroxy-ammonium

SMILES c1cc(c(cc1CCCC)C)N(C=[NH+]O)C

Canonical_SMILES CCCCc1ccc(c(c1)C)N(/C=[NH]/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/p+1/fC13H21N2O/h14H/q+1

InChI_3D 1S/C13H21N2O/c1-4-5-6-12-7-8-13(11(2)9-12)15(3)10-14-16/h7-10,14,16H,4-6H2,1-3H3/b14-10+

AuxInfo 1/1/N:9,8,10,12,13,11,1,2,3,7,5,4,6,14,15,16/F:m/rA:37nCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHH/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;s14;/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;.433,5.5104,0;

Duplicates CHEMBL102906_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p7_t0.sdf

Formula	C₁₃H₂₁N₂O
MW	221.32
InChIKey	UGFBGIUUOZPRCX-CHPWCYKLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	3.4055
PSA	47.32
MR	70.3792
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.77692
PM7_Total_Energy_ev	-2540.22288
PM7_Electronic_Energy_ev	-16859.77766
PM7_Dipole_Debye	13.42809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.646
PM7_LUMO_Energy_ev	-4.503
PM7_COSMO_Area_square_ang	284.11
PM7_COSMO_Volue_cubic_ang	302.53
PM7_Electron_Affinity_ev	4.503
PM7_Ionization_Energy_ev	12.646
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-8.5745
PM7_Electronigativity_ev	8.5745
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	9.028865313766426
OPENEYE_Name	(~{E})-(4-butyl-~{N},2-dimethyl-anilino)methylene-hydroxy-ammonium
SMILES	c1cc(c(cc1CCCC)C)N(C=[NH+]O)C
Canonical_SMILES	CCCCc1ccc(c(c1)C)N(/C=[NH]/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/p+1/fC13H21N2O/h14H/q+1
InChI_3D	1S/C13H21N2O/c1-4-5-6-12-7-8-13(11(2)9-12)15(3)10-14-16/h7-10,14,16H,4-6H2,1-3H3/b14-10+
AuxInfo	1/1/N:9,8,10,12,13,11,1,2,3,7,5,4,6,14,15,16/F:m/rA:37nCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHH/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;s14;/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;.433,5.5104,0;
Duplicates	CHEMBL102906_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102906_p7_t0.sdf