CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106660_s0_p7 (7047)

Formula C₂₉H₃₃ClNO

MW 447.04

InChIKey OYZKUGKMWYXUJF-OOAKJMDDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.83

logP 7.2263

PSA 13.67

MR 138.093

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.45629

PM7_Total_Energy_ev -4749.37761

PM7_Electronic_Energy_ev -45217.59085

PM7_Dipole_Debye 12.69852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.614

PM7_LUMO_Energy_ev -3.313

PM7_COSMO_Area_square_ang 479.19

PM7_COSMO_Volue_cubic_ang 573.61

PM7_Electron_Affinity_ev 3.313

PM7_Ionization_Energy_ev 11.614

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -7.4635

PM7_Electronigativity_ev 7.4635

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 6.710496596795567

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

SMILES c1ccc(cc1)CCC[NH+]2C3CCC2CC(C3)OC(c4ccccc4)c5cccc(c5)Cl

Canonical_SMILES Clc1cccc(c1)[C@@H](c1ccccc1)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCCc1ccccc1

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/p+1/fC29H33ClNO/h31H/q+1

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/p+1/t26-,27+,28-,29-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-7.3022,6.6077,0;2.2427,-3.4052,0;-6.46,7.1469,0;-7.2622,5.6084,0;1.4641,-2.7776,0;3.1776,-3.0503,0;2.2501,2.1747,0;-5.5687,6.6821,0;-6.3709,5.1437,0;1.6221,-1.7848,0;3.3356,-2.0575,0;2.0972,1.1864,0;3.1883,2.5356,0;3.8112,.9162,0;-5.5196,5.6782,0;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;;-4.6329,5.2158,0;-3.7462,4.7535,0;-2.8595,4.2911,0;2.7158,-.4322,0;-1.9728,3.8288,0;1.7282,-.2751,0;4.9069,2.2672,0;-7.7456,6.8388,0;2.1641,-3.899,0;-6.4822,7.6464,0;-7.6844,5.3407,0;.9975,-2.9571,0;3.5654,-3.3658,0;1.8608,2.4885,0;-5.1476,6.9517,0;-6.3509,4.6441,0;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;-4.4017,5.6592,0;-4.8641,4.7725,0;-3.515,5.1968,0;-3.9774,4.3101,0;-2.6283,4.7345,0;-3.0907,3.8478,0;3.2096,-.5108,0;-1.5826,4.1415,0;

Duplicates CHEMBL106660_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106660_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106660_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106660_s0_p7.sdf

Formula	C₂₉H₃₃ClNO
MW	447.04
InChIKey	OYZKUGKMWYXUJF-OOAKJMDDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.83
logP	7.2263
PSA	13.67
MR	138.093
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.45629
PM7_Total_Energy_ev	-4749.37761
PM7_Electronic_Energy_ev	-45217.59085
PM7_Dipole_Debye	12.69852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.614
PM7_LUMO_Energy_ev	-3.313
PM7_COSMO_Area_square_ang	479.19
PM7_COSMO_Volue_cubic_ang	573.61
PM7_Electron_Affinity_ev	3.313
PM7_Ionization_Energy_ev	11.614
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-7.4635
PM7_Electronigativity_ev	7.4635
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	6.710496596795567
OPENEYE_Name	(1~{S},5~{R})-3-[(~{R})-(3-chlorophenyl)-phenyl-methoxy]-8-(3-phenylpropyl)-8-azoniabicyclo[3.2.1]octane
SMILES	c1ccc(cc1)CCC[NH+]2C3CCC2CC(C3)OC(c4ccccc4)c5cccc(c5)Cl
Canonical_SMILES	Clc1cccc(c1)[C@@H](c1ccccc1)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCCc1ccccc1
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/p+1/fC29H33ClNO/h31H/q+1
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/p+1/t26-,27+,28-,29-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-7.3022,6.6077,0;2.2427,-3.4052,0;-6.46,7.1469,0;-7.2622,5.6084,0;1.4641,-2.7776,0;3.1776,-3.0503,0;2.2501,2.1747,0;-5.5687,6.6821,0;-6.3709,5.1437,0;1.6221,-1.7848,0;3.3356,-2.0575,0;2.0972,1.1864,0;3.1883,2.5356,0;3.8112,.9162,0;-5.5196,5.6782,0;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;;-4.6329,5.2158,0;-3.7462,4.7535,0;-2.8595,4.2911,0;2.7158,-.4322,0;-1.9728,3.8288,0;1.7282,-.2751,0;4.9069,2.2672,0;-7.7456,6.8388,0;2.1641,-3.899,0;-6.4822,7.6464,0;-7.6844,5.3407,0;.9975,-2.9571,0;3.5654,-3.3658,0;1.8608,2.4885,0;-5.1476,6.9517,0;-6.3509,4.6441,0;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;-4.4017,5.6592,0;-4.8641,4.7725,0;-3.515,5.1968,0;-3.9774,4.3101,0;-2.6283,4.7345,0;-3.0907,3.8478,0;3.2096,-.5108,0;-1.5826,4.1415,0;
Duplicates	CHEMBL106660_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106660_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106660_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106660_s0_p7.sdf