CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103297_p7 (3403)

Formula C₁₆H₂₄ClN₂O

MW 295.83

InChIKey IGOIMDYNTJNYKK-YSDWGTLSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

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 2.55

logP 3.0057

PSA 24.75

MR 88.4367

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.98787

PM7_Total_Energy_ev -3218.07728

PM7_Electronic_Energy_ev -24760.19966

PM7_Dipole_Debye 13.62286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.877

PM7_LUMO_Energy_ev -3.637

PM7_COSMO_Area_square_ang 329.78

PM7_COSMO_Volue_cubic_ang 376.72

PM7_Electron_Affinity_ev 3.637

PM7_Ionization_Energy_ev 11.877

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -7.757

PM7_Electronigativity_ev 7.757

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 7.302311771844661

OPENEYE_Name 2-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]-~{N},~{N}-dimethyl-acetamide

SMILES c1cc(ccc1C2CC[NH+](CC2CC(=O)N(C)C)C)Cl

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

InChI 1/C16H23ClN2O/c1-18(2)16(20)10-13-11-19(3)9-8-15(13)12-4-6-14(17)7-5-12/h4-7,13,15H,8-11H2,1-3H3/p+1/fC16H24ClN2O/h19H/q+1

InChI_3D 1S/C16H23ClN2O/c1-18(2)16(20)10-13-11-19(3)9-8-15(13)12-4-6-14(17)7-5-12/h4-7,13,15H,8-11H2,1-3H3/p+1/t13-,15+/m0/s1

AuxInfo 1/1/N:14,15,13,1,2,3,4,8,9,16,10,5,12,6,11,7,20,18,17,19/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s10s11;;;;s7s12;s9s10s13;s7s14s15;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;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;2.7639,-.1853,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;3.876,-1.5132,0;4.4699,.1139,0;2.5912,.7997,0;0,2.0104,0;3.7033,-.5282,0;1.9972,-.8273,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;4.3684,-1.4268,0;3.3835,-1.5995,0;3.9623,-2.0056,0;4.791,-.2695,0;4.1489,.4972,0;4.8533,.4349,0;3.0837,.8861,0;2.5049,1.2922,0;.3221,2.3928,0;

Duplicates CHEMBL103297_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103297_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103297_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103297_p7.sdf

Formula	C₁₆H₂₄ClN₂O
MW	295.83
InChIKey	IGOIMDYNTJNYKK-YSDWGTLSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
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	2.55
logP	3.0057
PSA	24.75
MR	88.4367
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.98787
PM7_Total_Energy_ev	-3218.07728
PM7_Electronic_Energy_ev	-24760.19966
PM7_Dipole_Debye	13.62286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.877
PM7_LUMO_Energy_ev	-3.637
PM7_COSMO_Area_square_ang	329.78
PM7_COSMO_Volue_cubic_ang	376.72
PM7_Electron_Affinity_ev	3.637
PM7_Ionization_Energy_ev	11.877
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-7.757
PM7_Electronigativity_ev	7.757
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	7.302311771844661
OPENEYE_Name	2-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc(ccc1C2CC[NH+](CC2CC(=O)N(C)C)C)Cl
Canonical_SMILES	C[N@H+]1CC[C@@H]([C@H](C1)CC(=O)N(C)C)c1ccc(cc1)Cl
InChI	1/C16H23ClN2O/c1-18(2)16(20)10-13-11-19(3)9-8-15(13)12-4-6-14(17)7-5-12/h4-7,13,15H,8-11H2,1-3H3/p+1/fC16H24ClN2O/h19H/q+1
InChI_3D	1S/C16H23ClN2O/c1-18(2)16(20)10-13-11-19(3)9-8-15(13)12-4-6-14(17)7-5-12/h4-7,13,15H,8-11H2,1-3H3/p+1/t13-,15+/m0/s1
AuxInfo	1/1/N:14,15,13,1,2,3,4,8,9,16,10,5,12,6,11,7,20,18,17,19/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s10s11;;;;s7s12;s9s10s13;s7s14s15;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;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;2.7639,-.1853,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;3.876,-1.5132,0;4.4699,.1139,0;2.5912,.7997,0;0,2.0104,0;3.7033,-.5282,0;1.9972,-.8273,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;4.3684,-1.4268,0;3.3835,-1.5995,0;3.9623,-2.0056,0;4.791,-.2695,0;4.1489,.4972,0;4.8533,.4349,0;3.0837,.8861,0;2.5049,1.2922,0;.3221,2.3928,0;
Duplicates	CHEMBL103297_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103297_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103297_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103297_p7.sdf