CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108279_s0_p7 (8845)

Formula C₁₂H₂₅N₂

MW 197.34

InChIKey OJPFBTWGXRGXAP-UMHCRXFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.4626

PSA 49.87

MR 68.3651

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.91198

PM7_Total_Energy_ev -2178.91758

PM7_Electronic_Energy_ev -15728.76389

PM7_Dipole_Debye 8.6912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.916

PM7_LUMO_Energy_ev -4.256

PM7_COSMO_Area_square_ang 258.34

PM7_COSMO_Volue_cubic_ang 286.64

PM7_Electron_Affinity_ev 4.256

PM7_Ionization_Energy_ev 13.916

PM7_Energy_Gap_ev 9.66

PM7_Global_Hardness_ev 4.83

PM7_Global_Softness_ev 0.2070393374741201

PM7_Chemical_Potential_ev -9.086

PM7_Electronigativity_ev 9.086

PM7_Back_Donation_Energy_ev -1.2075

PM7_Electrophilicity_ev 8.546107246376812

OPENEYE_Name (2~{R})-2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2~{H}-azepin-1-ium-7-amine

SMILES C1(=[NH+]C(CCCC1)CC(CC)CC)N

Canonical_SMILES CCC(C[C@H]1CCCCC(=[NH]1)N)CC

InChI 1/C12H24N2/c1-3-10(4-2)9-11-7-5-6-8-12(13)14-11/h10-11H,3-9H2,1-2H3,(H2,13,14)/p+1/fC12H25N2/h14H,13H2/q+1

InChI_3D 1S/C12H25N2/c1-3-10(4-2)9-11-7-5-6-8-12(13)14-11/h10-11,14H,3-9,13H2,1-2H3/t11-/m1/s1

AuxInfo 1/1/N:7,8,10,11,4,3,5,2,9,12,6,1,14,13/E:(1,2)(3,4)/F:m/E:m/rA:39cCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;;s6;s7;s8;s9s10s11;d1s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s13;/rC:-.3849,1.7722,0;-.6197,.7929,0;;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;3.4393,3.7332,0;5.4245,1.7185,0;2.4246,1.7406,0;3.4319,2.7332,0;4.4245,1.7259,0;3.4245,1.7333,0;.5218,2.194,0;-1.1591,2.4051,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;2.0942,.9819,0;1.9493,.3745,0;1.5401,2.2345,0;2.9393,3.7369,0;3.9393,3.7295,0;3.443,4.2332,0;5.4282,2.2185,0;5.4208,1.2185,0;5.9245,1.7149,0;2.4283,2.2406,0;2.4209,1.2406,0;3.9319,2.7296,0;2.9319,2.7369,0;4.4208,1.2259,0;4.4282,2.2259,0;3.4209,1.2333,0;-1.6267,2.2281,0;-1.0786,2.8986,0;.5277,2.694,0;

Duplicates CHEMBL108279_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108279_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108279_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108279_s0_p7.sdf

Formula	C₁₂H₂₅N₂
MW	197.34
InChIKey	OJPFBTWGXRGXAP-UMHCRXFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.4626
PSA	49.87
MR	68.3651
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.91198
PM7_Total_Energy_ev	-2178.91758
PM7_Electronic_Energy_ev	-15728.76389
PM7_Dipole_Debye	8.6912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.916
PM7_LUMO_Energy_ev	-4.256
PM7_COSMO_Area_square_ang	258.34
PM7_COSMO_Volue_cubic_ang	286.64
PM7_Electron_Affinity_ev	4.256
PM7_Ionization_Energy_ev	13.916
PM7_Energy_Gap_ev	9.66
PM7_Global_Hardness_ev	4.83
PM7_Global_Softness_ev	0.2070393374741201
PM7_Chemical_Potential_ev	-9.086
PM7_Electronigativity_ev	9.086
PM7_Back_Donation_Energy_ev	-1.2075
PM7_Electrophilicity_ev	8.546107246376812
OPENEYE_Name	(2~{R})-2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2~{H}-azepin-1-ium-7-amine
SMILES	C1(=[NH+]C(CCCC1)CC(CC)CC)N
Canonical_SMILES	CCC(C[C@H]1CCCCC(=[NH]1)N)CC
InChI	1/C12H24N2/c1-3-10(4-2)9-11-7-5-6-8-12(13)14-11/h10-11H,3-9H2,1-2H3,(H2,13,14)/p+1/fC12H25N2/h14H,13H2/q+1
InChI_3D	1S/C12H25N2/c1-3-10(4-2)9-11-7-5-6-8-12(13)14-11/h10-11,14H,3-9,13H2,1-2H3/t11-/m1/s1
AuxInfo	1/1/N:7,8,10,11,4,3,5,2,9,12,6,1,14,13/E:(1,2)(3,4)/F:m/E:m/rA:39cCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;;s6;s7;s8;s9s10s11;d1s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s13;/rC:-.3849,1.7722,0;-.6197,.7929,0;;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;3.4393,3.7332,0;5.4245,1.7185,0;2.4246,1.7406,0;3.4319,2.7332,0;4.4245,1.7259,0;3.4245,1.7333,0;.5218,2.194,0;-1.1591,2.4051,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;2.0942,.9819,0;1.9493,.3745,0;1.5401,2.2345,0;2.9393,3.7369,0;3.9393,3.7295,0;3.443,4.2332,0;5.4282,2.2185,0;5.4208,1.2185,0;5.9245,1.7149,0;2.4283,2.2406,0;2.4209,1.2406,0;3.9319,2.7296,0;2.9319,2.7369,0;4.4208,1.2259,0;4.4282,2.2259,0;3.4209,1.2333,0;-1.6267,2.2281,0;-1.0786,2.8986,0;.5277,2.694,0;
Duplicates	CHEMBL108279_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108279_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108279_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108279_s0_p7.sdf