CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102483_p7 (2629)

Formula C₂₀H₂₃ClNO₂

MW 344.86

InChIKey NAONLHOWHFCPOB-FGMAVMHHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 4.3844

PSA 30.74

MR 101.72

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.1074

PM7_Total_Energy_ev -3804.17513

PM7_Electronic_Energy_ev -30500.92515

PM7_Dipole_Debye 18.47383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.022

PM7_LUMO_Energy_ev -3.882

PM7_COSMO_Area_square_ang 364

PM7_COSMO_Volue_cubic_ang 427.11

PM7_Electron_Affinity_ev 3.882

PM7_Ionization_Energy_ev 12.022

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -7.952

PM7_Electronigativity_ev 7.952

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 7.768342014742014

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

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

Canonical_SMILES C[N@H+]1CC[C@@H]([C@H](C1)COC(=O)c1ccccc1)c1ccc(cc1)Cl

InChI 1/C20H22ClNO2/c1-22-12-11-19(15-7-9-18(21)10-8-15)17(13-22)14-24-20(23)16-5-3-2-4-6-16/h2-10,17,19H,11-14H2,1H3/p+1/fC20H23ClNO2/h22H/q+1

InChI_3D 1S/C20H22ClNO2/c1-22-12-11-19(15-7-9-18(21)10-8-15)17(13-22)14-24-20(23)16-5-3-2-4-6-16/h2-10,17,19H,11-14H2,1H3/p+1/t17-,19-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,14,15,16,20,11,10,18,12,17,13,24,21,22,23/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;s14;;s11s14;s16s17;;s18;s15s16s19;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;s21;/rC:6.8843,2.4317,0;6.5441,1.4913,0;6.2444,3.2002,0;5.554,1.3177,0;5.2543,3.0266,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;4.9041,2.0845,0;-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;-1.1275,3.3488,0;2.5912,.7997,0;0,2.0104,0;3.2771,2.6784,0;3.5762,.9724,0;-3.0564,-3.6496,0;7.3768,2.518,0;6.8656,1.1084,0;6.4166,3.6696,0;5.3839,.8475,0;4.9345,3.4109,0;-.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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.5049,1.2922,0;2.6776,.3072,0;.3221,2.3928,0;

Duplicates CHEMBL102483_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102483_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102483_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102483_p7.sdf

Formula	C₂₀H₂₃ClNO₂
MW	344.86
InChIKey	NAONLHOWHFCPOB-FGMAVMHHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	4.3844
PSA	30.74
MR	101.72
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.1074
PM7_Total_Energy_ev	-3804.17513
PM7_Electronic_Energy_ev	-30500.92515
PM7_Dipole_Debye	18.47383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.022
PM7_LUMO_Energy_ev	-3.882
PM7_COSMO_Area_square_ang	364
PM7_COSMO_Volue_cubic_ang	427.11
PM7_Electron_Affinity_ev	3.882
PM7_Ionization_Energy_ev	12.022
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-7.952
PM7_Electronigativity_ev	7.952
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	7.768342014742014
OPENEYE_Name	[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]methyl benzoate
SMILES	c1ccc(cc1)C(=O)OCC2C[NH+](CCC2c3ccc(cc3)Cl)C
Canonical_SMILES	C[N@H+]1CC[C@@H]([C@H](C1)COC(=O)c1ccccc1)c1ccc(cc1)Cl
InChI	1/C20H22ClNO2/c1-22-12-11-19(15-7-9-18(21)10-8-15)17(13-22)14-24-20(23)16-5-3-2-4-6-16/h2-10,17,19H,11-14H2,1H3/p+1/fC20H23ClNO2/h22H/q+1
InChI_3D	1S/C20H22ClNO2/c1-22-12-11-19(15-7-9-18(21)10-8-15)17(13-22)14-24-20(23)16-5-3-2-4-6-16/h2-10,17,19H,11-14H2,1H3/p+1/t17-,19-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,14,15,16,20,11,10,18,12,17,13,24,21,22,23/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;s14;;s11s14;s16s17;;s18;s15s16s19;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;s21;/rC:6.8843,2.4317,0;6.5441,1.4913,0;6.2444,3.2002,0;5.554,1.3177,0;5.2543,3.0266,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;4.9041,2.0845,0;-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;-1.1275,3.3488,0;2.5912,.7997,0;0,2.0104,0;3.2771,2.6784,0;3.5762,.9724,0;-3.0564,-3.6496,0;7.3768,2.518,0;6.8656,1.1084,0;6.4166,3.6696,0;5.3839,.8475,0;4.9345,3.4109,0;-.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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.5049,1.2922,0;2.6776,.3072,0;.3221,2.3928,0;
Duplicates	CHEMBL102483_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102483_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102483_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102483_p7.sdf