CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101569_p0 (1661)

Formula C₁₆H₂₁ClN₂O₂

MW 308.81

InChIKey URRSLVJQSFUFPU-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.0324

PSA 41.57

MR 87.1722

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.04636

PM7_Total_Energy_ev -3478.52697

PM7_Electronic_Energy_ev -26101.52769

PM7_Dipole_Debye 3.91882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 321.41

PM7_COSMO_Volue_cubic_ang 370.99

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -4.894

PM7_Electronigativity_ev 4.894

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 2.8746082573211713

OPENEYE_Name 5-chloro-2-methoxy-~{N}-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide

SMILES c1cc(cc(c1OC)C(=O)NC2CC3CCC(C2)N3C)Cl

Canonical_SMILES COc1ccc(cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C)Cl

InChI 1/C16H21ClN2O2/c1-19-12-4-5-13(19)9-11(8-12)18-16(20)14-7-10(17)3-6-15(14)21-2/h3,6-7,11-13H,4-5,8-9H2,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C16H21ClN2O2/c1-19-12-4-5-13(19)9-11(8-12)18-16(20)14-7-10(17)3-6-15(14)21-2/h3,6-7,11-13H,4-5,8-9H2,1-2H3,(H,18,20)/t11-,12-,13+

AuxInfo 1/1/N:15,16,2,8,9,1,3,10,11,6,14,12,13,4,5,7,21,18,17,19,20/E:(4,5)(8,9)(12,13)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;;;s8s10;s9s11;s10s11;;;s12s13s15;s7s14;d7;s5s16;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;/rC:4.2244,1.0852,0;4.5853,.147,0;2.9659,-.4759,0;2.605,.4623,0;3.2361,1.2381,0;3.9579,-.6383,0;1.6175,.6195,0;-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;3.5059,2.949,0;-1.9728,3.8288,0;.9876,-.1572,0;1.2598,1.5533,0;2.8771,2.1714,0;4.3169,-1.5716,0;4.5382,1.4745,0;5.0794,.0706,0;2.6504,-.8637,0;-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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;3.8946,2.6346,0;3.1171,3.2634,0;3.8202,3.3378,0;1.1664,-.6241,0;

Duplicates CHEMBL101569_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101569_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101569_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101569_p0.sdf

Formula	C₁₆H₂₁ClN₂O₂
MW	308.81
InChIKey	URRSLVJQSFUFPU-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.0324
PSA	41.57
MR	87.1722
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.04636
PM7_Total_Energy_ev	-3478.52697
PM7_Electronic_Energy_ev	-26101.52769
PM7_Dipole_Debye	3.91882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	321.41
PM7_COSMO_Volue_cubic_ang	370.99
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-4.894
PM7_Electronigativity_ev	4.894
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	2.8746082573211713
OPENEYE_Name	5-chloro-2-methoxy-~{N}-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILES	c1cc(cc(c1OC)C(=O)NC2CC3CCC(C2)N3C)Cl
Canonical_SMILES	COc1ccc(cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C)Cl
InChI	1/C16H21ClN2O2/c1-19-12-4-5-13(19)9-11(8-12)18-16(20)14-7-10(17)3-6-15(14)21-2/h3,6-7,11-13H,4-5,8-9H2,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C16H21ClN2O2/c1-19-12-4-5-13(19)9-11(8-12)18-16(20)14-7-10(17)3-6-15(14)21-2/h3,6-7,11-13H,4-5,8-9H2,1-2H3,(H,18,20)/t11-,12-,13+
AuxInfo	1/1/N:15,16,2,8,9,1,3,10,11,6,14,12,13,4,5,7,21,18,17,19,20/E:(4,5)(8,9)(12,13)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;;;s8s10;s9s11;s10s11;;;s12s13s15;s7s14;d7;s5s16;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;/rC:4.2244,1.0852,0;4.5853,.147,0;2.9659,-.4759,0;2.605,.4623,0;3.2361,1.2381,0;3.9579,-.6383,0;1.6175,.6195,0;-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;3.5059,2.949,0;-1.9728,3.8288,0;.9876,-.1572,0;1.2598,1.5533,0;2.8771,2.1714,0;4.3169,-1.5716,0;4.5382,1.4745,0;5.0794,.0706,0;2.6504,-.8637,0;-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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;3.8946,2.6346,0;3.1171,3.2634,0;3.8202,3.3378,0;1.1664,-.6241,0;
Duplicates	CHEMBL101569_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101569_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101569_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101569_p0.sdf