CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103805_p0 (3917)

Formula C₂₀H₂₃ClN₂O₂

MW 358.87

InChIKey NMJUFTXXNHJCGA-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

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 4.2

logP 4.6349

PSA 41.57

MR 105.265

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.53198

PM7_Total_Energy_ev -3996.99232

PM7_Electronic_Energy_ev -31228.10036

PM7_Dipole_Debye 4.31904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -0.269

PM7_COSMO_Area_square_ang 385.76

PM7_COSMO_Volue_cubic_ang 434.16

PM7_Electron_Affinity_ev 0.269

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.5835

PM7_Electronigativity_ev 4.5835

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.4346357920964192

OPENEYE_Name [(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-3-piperidyl]methyl ~{N}-phenylcarbamate

SMILES c1ccc(cc1)NC(=O)OCC2CN(CCC2c3ccc(cc3)Cl)C

Canonical_SMILES CN1CC[C@@H]([C@H](C1)COC(=O)Nc1ccccc1)c1ccc(cc1)Cl

InChI 1/C20H23ClN2O2/c1-23-12-11-19(15-7-9-17(21)10-8-15)16(13-23)14-25-20(24)22-18-5-3-2-4-6-18/h2-10,16,19H,11-14H2,1H3,(H,22,24)/f/h22H

InChI_3D 1S/C20H23ClN2O2/c1-23-12-11-19(15-7-9-17(21)10-8-15)16(13-23)14-25-20(24)22-18-5-3-2-4-6-18/h2-10,16,19H,11-14H2,1H3,(H,22,24)/t16-,19-/m1/s1

AuxInfo 1/1/N:19,1,2,3,6,7,4,5,8,9,14,15,16,20,10,18,12,11,17,13,25,22,21,23,24/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s14;s16s17;;s18;s15s16s19;s11s13;d13;s13s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s22;/rC:5.9364,4.9123,0;6.5807,4.1475,0;4.9509,4.7425,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;6.236,3.2033,0;4.6062,3.7982,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;5.247,3.0238,0;-2.4144,-2.883,0;3.9191,1.9118,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,3.0104,0;2.5912,.7997,0;0,2.0104,0;4.9041,2.0845,0;3.2771,2.6784,0;3.5762,.9724,0;-3.0564,-3.6496,0;6.1079,5.382,0;7.0731,4.2346,0;4.6305,5.1263,0;-.2853,-2.3657,0;-2.2789,-.6962,0;6.5582,2.8209,0;4.1135,3.7133,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.5049,1.2922,0;2.6776,.3072,0;5.2251,1.7011,0;

Duplicates CHEMBL103805_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103805_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103805_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103805_p0.sdf

Formula	C₂₀H₂₃ClN₂O₂
MW	358.87
InChIKey	NMJUFTXXNHJCGA-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
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	4.2
logP	4.6349
PSA	41.57
MR	105.265
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.53198
PM7_Total_Energy_ev	-3996.99232
PM7_Electronic_Energy_ev	-31228.10036
PM7_Dipole_Debye	4.31904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-0.269
PM7_COSMO_Area_square_ang	385.76
PM7_COSMO_Volue_cubic_ang	434.16
PM7_Electron_Affinity_ev	0.269
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.5835
PM7_Electronigativity_ev	4.5835
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.4346357920964192
OPENEYE_Name	[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-3-piperidyl]methyl ~{N}-phenylcarbamate
SMILES	c1ccc(cc1)NC(=O)OCC2CN(CCC2c3ccc(cc3)Cl)C
Canonical_SMILES	CN1CC[C@@H]([C@H](C1)COC(=O)Nc1ccccc1)c1ccc(cc1)Cl
InChI	1/C20H23ClN2O2/c1-23-12-11-19(15-7-9-17(21)10-8-15)16(13-23)14-25-20(24)22-18-5-3-2-4-6-18/h2-10,16,19H,11-14H2,1H3,(H,22,24)/f/h22H
InChI_3D	1S/C20H23ClN2O2/c1-23-12-11-19(15-7-9-17(21)10-8-15)16(13-23)14-25-20(24)22-18-5-3-2-4-6-18/h2-10,16,19H,11-14H2,1H3,(H,22,24)/t16-,19-/m1/s1
AuxInfo	1/1/N:19,1,2,3,6,7,4,5,8,9,14,15,16,20,10,18,12,11,17,13,25,22,21,23,24/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s14;s16s17;;s18;s15s16s19;s11s13;d13;s13s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s22;/rC:5.9364,4.9123,0;6.5807,4.1475,0;4.9509,4.7425,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;6.236,3.2033,0;4.6062,3.7982,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;5.247,3.0238,0;-2.4144,-2.883,0;3.9191,1.9118,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,3.0104,0;2.5912,.7997,0;0,2.0104,0;4.9041,2.0845,0;3.2771,2.6784,0;3.5762,.9724,0;-3.0564,-3.6496,0;6.1079,5.382,0;7.0731,4.2346,0;4.6305,5.1263,0;-.2853,-2.3657,0;-2.2789,-.6962,0;6.5582,2.8209,0;4.1135,3.7133,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;1.0376,.0273,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.5049,1.2922,0;2.6776,.3072,0;5.2251,1.7011,0;
Duplicates	CHEMBL103805_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103805_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103805_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103805_p0.sdf