CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108279_s0_p0 (8844)

Formula C₁₂H₂₄N₂

MW 196.34

InChIKey OJPFBTWGXRGXAP-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.2484

PSA 38.38

MR 67.4024

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.62478

PM7_Total_Energy_ev -2171.21681

PM7_Electronic_Energy_ev -15389.85506

PM7_Dipole_Debye 2.92779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev 1.701

PM7_COSMO_Area_square_ang 256.21

PM7_COSMO_Volue_cubic_ang 283.36

PM7_Electron_Affinity_ev -1.701

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 10.425

PM7_Global_Hardness_ev 5.2125

PM7_Global_Softness_ev 0.19184652278177458

PM7_Chemical_Potential_ev -3.5115

PM7_Electronigativity_ev 3.5115

PM7_Back_Donation_Energy_ev -1.303125

PM7_Electrophilicity_ev 1.1827944604316547

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

SMILES C1(=NC(CCCC1)CC(CC)CC)N

Canonical_SMILES CCC(C[C@H]1CCCCC(=N1)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)/f/h13H2

InChI_3D 1S/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)/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:38cCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.3849,1.7722,0;-.6197,.7929,0;;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;.114,4.8856,0;4.0058,3.9616,0;1.8289,3.4507,0;1.0869,4.6546,0;3.0328,4.1926,0;2.0599,4.4236,0;.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;1.9246,1.7443,0;-.0015,4.3992,0;.2295,5.3721,0;-.3725,5.0011,0;4.1213,4.4481,0;3.8903,3.4751,0;4.4922,3.8461,0;1.3424,3.5662,0;2.3153,3.3352,0;1.2024,5.1411,0;.9714,4.1681,0;2.9173,3.7061,0;3.1483,4.6791,0;2.1754,4.9101,0;-1.6267,2.2281,0;-1.0786,2.8986,0;

Duplicates CHEMBL108279_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108279_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108279_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108279_s0_p0.sdf

Formula	C₁₂H₂₄N₂
MW	196.34
InChIKey	OJPFBTWGXRGXAP-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.2484
PSA	38.38
MR	67.4024
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.62478
PM7_Total_Energy_ev	-2171.21681
PM7_Electronic_Energy_ev	-15389.85506
PM7_Dipole_Debye	2.92779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	1.701
PM7_COSMO_Area_square_ang	256.21
PM7_COSMO_Volue_cubic_ang	283.36
PM7_Electron_Affinity_ev	-1.701
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	10.425
PM7_Global_Hardness_ev	5.2125
PM7_Global_Softness_ev	0.19184652278177458
PM7_Chemical_Potential_ev	-3.5115
PM7_Electronigativity_ev	3.5115
PM7_Back_Donation_Energy_ev	-1.303125
PM7_Electrophilicity_ev	1.1827944604316547
OPENEYE_Name	(2~{R})-2-(2-ethylbutyl)-3,4,5,6-tetrahydro-2~{H}-azepin-7-amine
SMILES	C1(=NC(CCCC1)CC(CC)CC)N
Canonical_SMILES	CCC(C[C@H]1CCCCC(=N1)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)/f/h13H2
InChI_3D	1S/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)/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:38cCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.3849,1.7722,0;-.6197,.7929,0;;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;.114,4.8856,0;4.0058,3.9616,0;1.8289,3.4507,0;1.0869,4.6546,0;3.0328,4.1926,0;2.0599,4.4236,0;.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;1.9246,1.7443,0;-.0015,4.3992,0;.2295,5.3721,0;-.3725,5.0011,0;4.1213,4.4481,0;3.8903,3.4751,0;4.4922,3.8461,0;1.3424,3.5662,0;2.3153,3.3352,0;1.2024,5.1411,0;.9714,4.1681,0;2.9173,3.7061,0;3.1483,4.6791,0;2.1754,4.9101,0;-1.6267,2.2281,0;-1.0786,2.8986,0;
Duplicates	CHEMBL108279_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108279_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108279_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108279_s0_p0.sdf