CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101641_p7 (1751)

Formula C₁₆H₂₄ClN₂O₂

MW 311.83

InChIKey PYDNWNYZFWADJB-WZWQBQJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

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 2.96

logP 3.6644

PSA 42.77

MR 89.8164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.02176

PM7_Total_Energy_ev -3513.38758

PM7_Electronic_Energy_ev -26492.67899

PM7_Dipole_Debye 17.88726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.088

PM7_LUMO_Energy_ev -3.878

PM7_COSMO_Area_square_ang 346.69

PM7_COSMO_Volue_cubic_ang 387.82

PM7_Electron_Affinity_ev 3.878

PM7_Ionization_Energy_ev 12.088

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -7.983

PM7_Electronigativity_ev 7.983

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 7.762276370280146

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

SMILES c1cc(ccc1C2CC[NH+](CC2COC(=O)NCC)C)Cl

Canonical_SMILES CCNC(=O)OC[C@H]1C[N@@H+](C)CC[C@@H]1c1ccc(cc1)Cl

InChI 1/C16H23ClN2O2/c1-3-18-16(20)21-11-13-10-19(2)9-8-15(13)12-4-6-14(17)7-5-12/h4-7,13,15H,3,8-11H2,1-2H3,(H,18,20)/p+1/fC16H24ClN2O2/h18-19H/q+1

InChI_3D 1S/C16H23ClN2O2/c1-3-18-16(20)21-11-13-10-19(2)9-8-15(13)12-4-6-14(17)7-5-12/h4-7,13,15H,3,8-11H2,1-2H3,(H,18,20)/p+1/t13-,15-/m1/s1

AuxInfo 1/1/N:13,14,16,1,2,3,4,8,9,10,15,5,12,6,11,7,21,18,17,19,20/E:(4,5)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s10s11;;;s12;s13;s9s10s14;s7s16;d7;s7s15;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s17;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;3.9191,1.9118,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;5.5899,3.9632,0;-1.1275,3.3488,0;2.5912,.7997,0;5.247,3.0238,0;0,2.0104,0;4.9041,2.0845,0;3.2771,2.6784,0;3.5762,.9724,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-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;5.1203,4.1347,0;5.7614,4.4329,0;6.0596,3.7917,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.5049,1.2922,0;2.6776,.3072,0;5.7167,2.8524,0;4.7773,3.1953,0;5.2251,1.7011,0;.3221,2.3928,0;

Duplicates CHEMBL101641_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101641_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101641_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101641_p7.sdf

Formula	C₁₆H₂₄ClN₂O₂
MW	311.83
InChIKey	PYDNWNYZFWADJB-WZWQBQJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
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	2.96
logP	3.6644
PSA	42.77
MR	89.8164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.02176
PM7_Total_Energy_ev	-3513.38758
PM7_Electronic_Energy_ev	-26492.67899
PM7_Dipole_Debye	17.88726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.088
PM7_LUMO_Energy_ev	-3.878
PM7_COSMO_Area_square_ang	346.69
PM7_COSMO_Volue_cubic_ang	387.82
PM7_Electron_Affinity_ev	3.878
PM7_Ionization_Energy_ev	12.088
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-7.983
PM7_Electronigativity_ev	7.983
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	7.762276370280146
OPENEYE_Name	[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]methyl ~{N}-ethylcarbamate
SMILES	c1cc(ccc1C2CC[NH+](CC2COC(=O)NCC)C)Cl
Canonical_SMILES	CCNC(=O)OC[C@H]1C[N@@H+](C)CC[C@@H]1c1ccc(cc1)Cl
InChI	1/C16H23ClN2O2/c1-3-18-16(20)21-11-13-10-19(2)9-8-15(13)12-4-6-14(17)7-5-12/h4-7,13,15H,3,8-11H2,1-2H3,(H,18,20)/p+1/fC16H24ClN2O2/h18-19H/q+1
InChI_3D	1S/C16H23ClN2O2/c1-3-18-16(20)21-11-13-10-19(2)9-8-15(13)12-4-6-14(17)7-5-12/h4-7,13,15H,3,8-11H2,1-2H3,(H,18,20)/p+1/t13-,15-/m1/s1
AuxInfo	1/1/N:13,14,16,1,2,3,4,8,9,10,15,5,12,6,11,7,21,18,17,19,20/E:(4,5)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s10s11;;;s12;s13;s9s10s14;s7s16;d7;s7s15;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s17;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;3.9191,1.9118,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;5.5899,3.9632,0;-1.1275,3.3488,0;2.5912,.7997,0;5.247,3.0238,0;0,2.0104,0;4.9041,2.0845,0;3.2771,2.6784,0;3.5762,.9724,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-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;5.1203,4.1347,0;5.7614,4.4329,0;6.0596,3.7917,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.5049,1.2922,0;2.6776,.3072,0;5.7167,2.8524,0;4.7773,3.1953,0;5.2251,1.7011,0;.3221,2.3928,0;
Duplicates	CHEMBL101641_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101641_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101641_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101641_p7.sdf