CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106359_p0 (6689)

Formula C₁₉H₃₁ClN₂

MW 322.92

InChIKey SLAKMAJONHWLOD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.95

logP 5.8013

PSA 29.26

MR 101.506

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.6788

PM7_Total_Energy_ev -3391.3598

PM7_Electronic_Energy_ev -28426.70243

PM7_Dipole_Debye 4.05674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 385.1

PM7_COSMO_Volue_cubic_ang 442.52

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 9.035

PM7_Global_Hardness_ev 4.5175

PM7_Global_Softness_ev 0.22136137244050913

PM7_Chemical_Potential_ev -4.7005

PM7_Electronigativity_ev 4.7005

PM7_Back_Donation_Energy_ev -1.129375

PM7_Electrophilicity_ev 2.44545658550083

OPENEYE_Name (~{S})-[(1~{S},2~{S})-1-(1-butylpentyl)azetidin-2-yl]-(3-chlorophenyl)methanamine

SMILES c1cc(cc(c1)Cl)C(C2CCN2C(CCCC)CCCC)N

Canonical_SMILES CCCCC(N1CC[C@H]1[C@H](c1cccc(c1)Cl)N)CCCC

InChI 1/C19H31ClN2/c1-3-5-10-17(11-6-4-2)22-13-12-18(22)19(21)15-8-7-9-16(20)14-15/h7-9,14,17-19H,3-6,10-13,21H2,1-2H3

InChI_3D 1S/C19H31ClN2/c1-3-5-10-17(11-6-4-2)22-13-12-18(22)19(21)15-8-7-9-16(20)14-15/h7-9,14,17-19H,3-6,10-13,21H2,1-2H3/t18-,19-/m0/s1

AuxInfo 1/0/N:10,11,12,13,14,15,1,2,3,16,17,7,8,4,5,6,19,9,18,22,21,20/E:(1,2)(3,4)(5,6)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;;;s10;s11;s12;s13;s14;s15;s5s9;s16s17;s8s9s19;s18;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;/rC:2.853,-3.2659,0;2.8537,-2.2659,0;1.9806,-3.7653,0;1.1186,-2.2596,0;1.991,-1.7602,0;1.109,-3.2647,0;;.0051,.9999,0;.9999,-.0051,0;-.5652,5.0687,0;5.0843,3.6257,0;.1383,4.358,0;4.3736,2.9222,0;.8418,3.6473,0;3.6629,2.2187,0;1.5452,2.9366,0;2.9522,1.5152,0;1.9999,-.0102,0;2.2487,2.2259,0;1.005,.9948,0;2.9999,-.0153,0;.2412,-3.7615,0;3.2854,-3.5168,0;3.2876,-2.0174,0;1.9803,-4.2653,0;.6873,-2.0067,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-.2099,5.4205,0;-.9206,4.717,0;-.917,5.4241,0;4.7326,3.981,0;5.4397,3.9774,0;5.4361,3.2703,0;-.2171,4.0063,0;.4936,4.7098,0;4.0219,3.2775,0;4.7254,2.5668,0;.4864,3.2956,0;1.1971,3.9991,0;3.3112,2.574,0;4.0147,1.8633,0;1.1899,2.5849,0;1.9006,3.2884,0;2.5969,1.1635,0;3.304,1.1599,0;2.0024,.4898,0;2.6041,2.5777,0;3.2521,.4164,0;3.2477,-.4496,0;

Duplicates CHEMBL106359_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106359_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106359_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106359_p0.sdf

Formula	C₁₉H₃₁ClN₂
MW	322.92
InChIKey	SLAKMAJONHWLOD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.95
logP	5.8013
PSA	29.26
MR	101.506
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.6788
PM7_Total_Energy_ev	-3391.3598
PM7_Electronic_Energy_ev	-28426.70243
PM7_Dipole_Debye	4.05674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	385.1
PM7_COSMO_Volue_cubic_ang	442.52
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	9.035
PM7_Global_Hardness_ev	4.5175
PM7_Global_Softness_ev	0.22136137244050913
PM7_Chemical_Potential_ev	-4.7005
PM7_Electronigativity_ev	4.7005
PM7_Back_Donation_Energy_ev	-1.129375
PM7_Electrophilicity_ev	2.44545658550083
OPENEYE_Name	(~{S})-[(1~{S},2~{S})-1-(1-butylpentyl)azetidin-2-yl]-(3-chlorophenyl)methanamine
SMILES	c1cc(cc(c1)Cl)C(C2CCN2C(CCCC)CCCC)N
Canonical_SMILES	CCCCC(N1CC[C@H]1[C@H](c1cccc(c1)Cl)N)CCCC
InChI	1/C19H31ClN2/c1-3-5-10-17(11-6-4-2)22-13-12-18(22)19(21)15-8-7-9-16(20)14-15/h7-9,14,17-19H,3-6,10-13,21H2,1-2H3
InChI_3D	1S/C19H31ClN2/c1-3-5-10-17(11-6-4-2)22-13-12-18(22)19(21)15-8-7-9-16(20)14-15/h7-9,14,17-19H,3-6,10-13,21H2,1-2H3/t18-,19-/m0/s1
AuxInfo	1/0/N:10,11,12,13,14,15,1,2,3,16,17,7,8,4,5,6,19,9,18,22,21,20/E:(1,2)(3,4)(5,6)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;;;s10;s11;s12;s13;s14;s15;s5s9;s16s17;s8s9s19;s18;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s21;/rC:2.853,-3.2659,0;2.8537,-2.2659,0;1.9806,-3.7653,0;1.1186,-2.2596,0;1.991,-1.7602,0;1.109,-3.2647,0;;.0051,.9999,0;.9999,-.0051,0;-.5652,5.0687,0;5.0843,3.6257,0;.1383,4.358,0;4.3736,2.9222,0;.8418,3.6473,0;3.6629,2.2187,0;1.5452,2.9366,0;2.9522,1.5152,0;1.9999,-.0102,0;2.2487,2.2259,0;1.005,.9948,0;2.9999,-.0153,0;.2412,-3.7615,0;3.2854,-3.5168,0;3.2876,-2.0174,0;1.9803,-4.2653,0;.6873,-2.0067,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-.2099,5.4205,0;-.9206,4.717,0;-.917,5.4241,0;4.7326,3.981,0;5.4397,3.9774,0;5.4361,3.2703,0;-.2171,4.0063,0;.4936,4.7098,0;4.0219,3.2775,0;4.7254,2.5668,0;.4864,3.2956,0;1.1971,3.9991,0;3.3112,2.574,0;4.0147,1.8633,0;1.1899,2.5849,0;1.9006,3.2884,0;2.5969,1.1635,0;3.304,1.1599,0;2.0024,.4898,0;2.6041,2.5777,0;3.2521,.4164,0;3.2477,-.4496,0;
Duplicates	CHEMBL106359_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106359_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106359_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106359_p0.sdf