CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103805_p7 (3918)

Formula C₂₀H₂₄ClN₂O₂

MW 359.87

InChIKey NMJUFTXXNHJCGA-DVTAXFJKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.8491

PSA 42.77

MR 106.227

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.35071

PM7_Total_Energy_ev -4004.31468

PM7_Electronic_Energy_ev -31981.64203

PM7_Dipole_Debye 13.79528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.241

PM7_LUMO_Energy_ev -3.717

PM7_COSMO_Area_square_ang 383.31

PM7_COSMO_Volue_cubic_ang 436.27

PM7_Electron_Affinity_ev 3.717

PM7_Ionization_Energy_ev 11.241

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -7.479

PM7_Electronigativity_ev 7.479

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 7.4342691387559805

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

SMILES c1ccc(cc1)NC(=O)OCC2C[NH+](CCC2c3ccc(cc3)Cl)C

Canonical_SMILES C[N@H+]1CC[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)/p+1/fC20H24ClN2O2/h22-23H/q+1

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)/p+1/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:49cCCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.5049,1.2922,0;2.6776,.3072,0;5.2251,1.7011,0;.3221,2.3928,0;

Duplicates CHEMBL103805_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103805_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103805_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103805_p7.sdf

Formula	C₂₀H₂₄ClN₂O₂
MW	359.87
InChIKey	NMJUFTXXNHJCGA-DVTAXFJKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.8491
PSA	42.77
MR	106.227
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.35071
PM7_Total_Energy_ev	-4004.31468
PM7_Electronic_Energy_ev	-31981.64203
PM7_Dipole_Debye	13.79528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.241
PM7_LUMO_Energy_ev	-3.717
PM7_COSMO_Area_square_ang	383.31
PM7_COSMO_Volue_cubic_ang	436.27
PM7_Electron_Affinity_ev	3.717
PM7_Ionization_Energy_ev	11.241
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-7.479
PM7_Electronigativity_ev	7.479
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	7.4342691387559805
OPENEYE_Name	[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]methyl ~{N}-phenylcarbamate
SMILES	c1ccc(cc1)NC(=O)OCC2C[NH+](CCC2c3ccc(cc3)Cl)C
Canonical_SMILES	C[N@H+]1CC[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)/p+1/fC20H24ClN2O2/h22-23H/q+1
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)/p+1/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:49cCCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.5049,1.2922,0;2.6776,.3072,0;5.2251,1.7011,0;.3221,2.3928,0;
Duplicates	CHEMBL103805_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103805_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103805_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103805_p7.sdf