CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104567_p0 (4748)

Formula C₂₂H₂₆ClN

MW 339.91

InChIKey KCICRXGLELYHLS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.09

logP 5.477

PSA 3.24

MR 106.751

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.57343

PM7_Total_Energy_ev -3506.14834

PM7_Electronic_Energy_ev -30099.97253

PM7_Dipole_Debye 4.33647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 365.94

PM7_COSMO_Volue_cubic_ang 435.87

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.841

PM7_Global_Hardness_ev 4.4205

PM7_Global_Softness_ev 0.22621875353466803

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -1.105125

PM7_Electrophilicity_ev 2.3175208969573577

OPENEYE_Name (1~{R},2~{S},3~{S},5~{S},8~{S})-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethyl)-8-azabicyclo[3.2.1]octane

SMILES c1ccc(cc1)CCC2C(CC3CCC2N3C)c4ccc(cc4)Cl

Canonical_SMILES CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(cc1)Cl)CCc1ccccc1

InChI 1/C22H26ClN/c1-24-19-12-14-22(24)20(13-7-16-5-3-2-4-6-16)21(15-19)17-8-10-18(23)11-9-17/h2-6,8-11,19-22H,7,12-15H2,1H3

InChI_3D 1S/C22H26ClN/c1-24-19-12-14-22(24)20(13-7-16-5-3-2-4-6-16)21(15-19)17-8-10-18(23)11-9-17/h2-6,8-11,19-22H,7,12-15H2,1H3/t19-,20-,21+,22+/m0/s1

AuxInfo 1/0/N:20,1,2,3,6,7,21,4,5,8,9,13,22,14,15,11,10,12,18,17,16,19,24,23/E:(3,4)(5,6)(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s13;;s10s15;s16;s13s15;s14s17;;s11;s17s21;s18s19s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;/rC:-1.7501,-4.6982,0;-2.5257,-4.0669,0;-.8135,-4.3475,0;1.6152,.6213,0;1.3425,-1.0921,0;-2.3631,-3.0749,0;-.6509,-3.3556,0;2.6079,.4634,0;2.3352,-1.2501,0;.9876,-.1572,0;-1.4249,-2.7142,0;2.973,-.4732,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-1.2632,-1.7274,0;-1.1014,-.7406,0;-1.9728,3.8288,0;3.9606,-.6303,0;-1.8309,-5.1916,0;-2.9932,-4.2443,0;-.4271,-4.6648,0;1.4357,1.088,0;1.027,-1.48,0;-2.7509,-2.7593,0;-.1827,-3.1803,0;2.9217,.8526,0;2.5127,-1.7175,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;-1.7566,-1.6465,0;-.7698,-1.8083,0;-.608,-.8214,0;-1.5949,-.6597,0;

Duplicates CHEMBL104567_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104567_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104567_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104567_p0.sdf

Formula	C₂₂H₂₆ClN
MW	339.91
InChIKey	KCICRXGLELYHLS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.09
logP	5.477
PSA	3.24
MR	106.751
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.57343
PM7_Total_Energy_ev	-3506.14834
PM7_Electronic_Energy_ev	-30099.97253
PM7_Dipole_Debye	4.33647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	365.94
PM7_COSMO_Volue_cubic_ang	435.87
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.841
PM7_Global_Hardness_ev	4.4205
PM7_Global_Softness_ev	0.22621875353466803
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-1.105125
PM7_Electrophilicity_ev	2.3175208969573577
OPENEYE_Name	(1~{R},2~{S},3~{S},5~{S},8~{S})-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethyl)-8-azabicyclo[3.2.1]octane
SMILES	c1ccc(cc1)CCC2C(CC3CCC2N3C)c4ccc(cc4)Cl
Canonical_SMILES	CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(cc1)Cl)CCc1ccccc1
InChI	1/C22H26ClN/c1-24-19-12-14-22(24)20(13-7-16-5-3-2-4-6-16)21(15-19)17-8-10-18(23)11-9-17/h2-6,8-11,19-22H,7,12-15H2,1H3
InChI_3D	1S/C22H26ClN/c1-24-19-12-14-22(24)20(13-7-16-5-3-2-4-6-16)21(15-19)17-8-10-18(23)11-9-17/h2-6,8-11,19-22H,7,12-15H2,1H3/t19-,20-,21+,22+/m0/s1
AuxInfo	1/0/N:20,1,2,3,6,7,21,4,5,8,9,13,22,14,15,11,10,12,18,17,16,19,24,23/E:(3,4)(5,6)(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s13;;s10s15;s16;s13s15;s14s17;;s11;s17s21;s18s19s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;/rC:-1.7501,-4.6982,0;-2.5257,-4.0669,0;-.8135,-4.3475,0;1.6152,.6213,0;1.3425,-1.0921,0;-2.3631,-3.0749,0;-.6509,-3.3556,0;2.6079,.4634,0;2.3352,-1.2501,0;.9876,-.1572,0;-1.4249,-2.7142,0;2.973,-.4732,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-1.2632,-1.7274,0;-1.1014,-.7406,0;-1.9728,3.8288,0;3.9606,-.6303,0;-1.8309,-5.1916,0;-2.9932,-4.2443,0;-.4271,-4.6648,0;1.4357,1.088,0;1.027,-1.48,0;-2.7509,-2.7593,0;-.1827,-3.1803,0;2.9217,.8526,0;2.5127,-1.7175,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;-1.7566,-1.6465,0;-.7698,-1.8083,0;-.608,-.8214,0;-1.5949,-.6597,0;
Duplicates	CHEMBL104567_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104567_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104567_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104567_p0.sdf