CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106660_s0_p0 (7046)

Formula C₂₉H₃₂ClNO

MW 446.03

InChIKey OYZKUGKMWYXUJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.83

logP 7.0121

PSA 12.47

MR 137.13

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.51345

PM7_Total_Energy_ev -4741.78037

PM7_Electronic_Energy_ev -44731.13346

PM7_Dipole_Debye 4.01151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -0.269

PM7_COSMO_Area_square_ang 475.95

PM7_COSMO_Volue_cubic_ang 569.5

PM7_Electron_Affinity_ev 0.269

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 8.632

PM7_Global_Hardness_ev 4.316

PM7_Global_Softness_ev 0.23169601482854496

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -1.079

PM7_Electrophilicity_ev 2.4353828776645043

OPENEYE_Name (1~{S},5~{R})-3-[(~{R})-(3-chlorophenyl)-phenyl-methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane

SMILES c1ccc(cc1)CCCN2C3CCC2CC(C3)OC(c4ccccc4)c5cccc(c5)Cl

Canonical_SMILES Clc1cccc(c1)[C@@H](c1ccccc1)O[C@@H]1C[C@H]2CC[C@@H](C1)N2CCCc1ccccc1

InChI 1/C29H32ClNO/c30-25-15-7-14-24(19-25)29(23-12-5-2-6-13-23)32-28-20-26-16-17-27(21-28)31(26)18-8-11-22-9-3-1-4-10-22/h1-7,9-10,12-15,19,26-29H,8,11,16-18,20-21H2

InChI_3D 1S/C29H32ClNO/c30-25-15-7-14-24(19-25)29(23-12-5-2-6-13-23)32-28-20-26-16-17-27(21-28)31(26)18-8-11-22-9-3-1-4-10-22/h1-7,9-10,12-15,19,26-29H,8,11,16-18,20-21H2/t26-,27+,28-,29-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,27,8,9,26,10,11,12,13,19,20,28,14,21,22,15,16,17,18,23,24,25,29,32,30,31/E:(3,4)(5,6)(9,10)(12,13)(16,17)(20,21)(26,27)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;s19;;;s19s21;s20s22;s21s22;s15;s26;s27;s16s17;s23s24s28;s25s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;/rC:-2.5575,9.8107,0;2.2427,-3.4052,0;-1.6458,9.3999,0;-3.3725,9.2312,0;1.4641,-2.7776,0;3.1776,-3.0503,0;2.2501,2.1747,0;-1.548,8.3995,0;-3.2747,8.2307,0;1.6221,-1.7848,0;3.3356,-2.0575,0;2.0972,1.1864,0;3.1883,2.5356,0;3.8112,.9162,0;-2.362,7.8098,0;2.5586,-1.4198,0;2.873,.5553,0;3.9736,1.9082,0;-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;;-2.2647,6.8146,0;-2.1674,5.8193,0;-2.0701,4.8241,0;2.7158,-.4322,0;-1.9728,3.8288,0;1.7282,-.2751,0;4.9069,2.2672,0;-2.6062,10.3083,0;2.1641,-3.899,0;-1.2395,9.6915,0;-3.8275,9.4385,0;.9975,-2.9571,0;3.5654,-3.3658,0;1.8608,2.4885,0;-1.0921,8.1942,0;-3.6822,7.941,0;1.2329,-1.471,0;3.803,-1.8801,0;1.6305,1.0069,0;3.2647,3.0297,0;4.199,.6007,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-1.767,6.8632,0;-2.7623,6.7659,0;-1.6697,5.868,0;-2.665,5.7707,0;-1.5725,4.8727,0;-2.5677,4.7754,0;3.2096,-.5108,0;

Duplicates CHEMBL106660_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106660_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106660_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106660_s0_p0.sdf

Formula	C₂₉H₃₂ClNO
MW	446.03
InChIKey	OYZKUGKMWYXUJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.83
logP	7.0121
PSA	12.47
MR	137.13
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.51345
PM7_Total_Energy_ev	-4741.78037
PM7_Electronic_Energy_ev	-44731.13346
PM7_Dipole_Debye	4.01151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-0.269
PM7_COSMO_Area_square_ang	475.95
PM7_COSMO_Volue_cubic_ang	569.5
PM7_Electron_Affinity_ev	0.269
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	8.632
PM7_Global_Hardness_ev	4.316
PM7_Global_Softness_ev	0.23169601482854496
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-1.079
PM7_Electrophilicity_ev	2.4353828776645043
OPENEYE_Name	(1~{S},5~{R})-3-[(~{R})-(3-chlorophenyl)-phenyl-methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane
SMILES	c1ccc(cc1)CCCN2C3CCC2CC(C3)OC(c4ccccc4)c5cccc(c5)Cl
Canonical_SMILES	Clc1cccc(c1)[C@@H](c1ccccc1)O[C@@H]1C[C@H]2CC[C@@H](C1)N2CCCc1ccccc1
InChI	1/C29H32ClNO/c30-25-15-7-14-24(19-25)29(23-12-5-2-6-13-23)32-28-20-26-16-17-27(21-28)31(26)18-8-11-22-9-3-1-4-10-22/h1-7,9-10,12-15,19,26-29H,8,11,16-18,20-21H2
InChI_3D	1S/C29H32ClNO/c30-25-15-7-14-24(19-25)29(23-12-5-2-6-13-23)32-28-20-26-16-17-27(21-28)31(26)18-8-11-22-9-3-1-4-10-22/h1-7,9-10,12-15,19,26-29H,8,11,16-18,20-21H2/t26-,27+,28-,29-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,27,8,9,26,10,11,12,13,19,20,28,14,21,22,15,16,17,18,23,24,25,29,32,30,31/E:(3,4)(5,6)(9,10)(12,13)(16,17)(20,21)(26,27)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;s19;;;s19s21;s20s22;s21s22;s15;s26;s27;s16s17;s23s24s28;s25s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;/rC:-2.5575,9.8107,0;2.2427,-3.4052,0;-1.6458,9.3999,0;-3.3725,9.2312,0;1.4641,-2.7776,0;3.1776,-3.0503,0;2.2501,2.1747,0;-1.548,8.3995,0;-3.2747,8.2307,0;1.6221,-1.7848,0;3.3356,-2.0575,0;2.0972,1.1864,0;3.1883,2.5356,0;3.8112,.9162,0;-2.362,7.8098,0;2.5586,-1.4198,0;2.873,.5553,0;3.9736,1.9082,0;-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;;-2.2647,6.8146,0;-2.1674,5.8193,0;-2.0701,4.8241,0;2.7158,-.4322,0;-1.9728,3.8288,0;1.7282,-.2751,0;4.9069,2.2672,0;-2.6062,10.3083,0;2.1641,-3.899,0;-1.2395,9.6915,0;-3.8275,9.4385,0;.9975,-2.9571,0;3.5654,-3.3658,0;1.8608,2.4885,0;-1.0921,8.1942,0;-3.6822,7.941,0;1.2329,-1.471,0;3.803,-1.8801,0;1.6305,1.0069,0;3.2647,3.0297,0;4.199,.6007,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-1.767,6.8632,0;-2.7623,6.7659,0;-1.6697,5.868,0;-2.665,5.7707,0;-1.5725,4.8727,0;-2.5677,4.7754,0;3.2096,-.5108,0;
Duplicates	CHEMBL106660_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106660_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106660_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106660_s0_p0.sdf