CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102861_s0_p7 (2973)

Formula C₁₅H₂₂ClN₂O

MW 281.8

InChIKey DMWLTIQYONJIPM-TTWHWOIRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 3

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 2.22

logP 2.6156

PSA 24.75

MR 83.6297

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.66969

PM7_Total_Energy_ev -3067.65729

PM7_Electronic_Energy_ev -23422.3544

PM7_Dipole_Debye 15.10316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.113

PM7_LUMO_Energy_ev -3.807

PM7_COSMO_Area_square_ang 301.41

PM7_COSMO_Volue_cubic_ang 352.89

PM7_Electron_Affinity_ev 3.807

PM7_Ionization_Energy_ev 12.113

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -7.96

PM7_Electronigativity_ev 7.96

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 7.62841319528052

OPENEYE_Name (1~{R},3~{S},4~{S})-4-(4-chlorophenyl)-~{N},~{N},1-trimethyl-piperidin-1-ium-3-carboxamide

SMILES c1cc(ccc1C2CC[NH+](CC2C(=O)N(C)C)C)Cl

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

InChI 1/C15H21ClN2O/c1-17(2)15(19)14-10-18(3)9-8-13(14)11-4-6-12(16)7-5-11/h4-7,13-14H,8-10H2,1-3H3/p+1/fC15H22ClN2O/h18H/q+1

InChI_3D 1S/C15H21ClN2O/c1-17(2)15(19)14-10-18(3)9-8-13(14)11-4-6-12(16)7-5-11/h4-7,13-14H,8-10H2,1-3H3/p+1/t13-,14-/m1/s1

AuxInfo 1/1/N:14,15,13,1,2,3,4,8,9,10,5,6,11,12,7,19,17,16,18/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s7s10s11;;;;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;/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;1.4629,-1.1481,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;3.0916,-.5589,0;2.7875,-2.264,0;0,2.0104,0;2.4473,-1.3237,0;.8186,-1.9129,0;-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;1.36,.5838,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.7092,-.2367,0;3.4137,-.1765,0;3.474,-.881,0;2.3173,-2.4341,0;2.9576,-2.7342,0;3.2577,-2.0939,0;.3221,2.3928,0;

Duplicates CHEMBL102861_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102861_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102861_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102861_s0_p7.sdf

Formula	C₁₅H₂₂ClN₂O
MW	281.8
InChIKey	DMWLTIQYONJIPM-TTWHWOIRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	3
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	2.22
logP	2.6156
PSA	24.75
MR	83.6297
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.66969
PM7_Total_Energy_ev	-3067.65729
PM7_Electronic_Energy_ev	-23422.3544
PM7_Dipole_Debye	15.10316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.113
PM7_LUMO_Energy_ev	-3.807
PM7_COSMO_Area_square_ang	301.41
PM7_COSMO_Volue_cubic_ang	352.89
PM7_Electron_Affinity_ev	3.807
PM7_Ionization_Energy_ev	12.113
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-7.96
PM7_Electronigativity_ev	7.96
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	7.62841319528052
OPENEYE_Name	(1~{R},3~{S},4~{S})-4-(4-chlorophenyl)-~{N},~{N},1-trimethyl-piperidin-1-ium-3-carboxamide
SMILES	c1cc(ccc1C2CC[NH+](CC2C(=O)N(C)C)C)Cl
Canonical_SMILES	C[N@@H+]1CC[C@@H]([C@@H](C1)C(=O)N(C)C)c1ccc(cc1)Cl
InChI	1/C15H21ClN2O/c1-17(2)15(19)14-10-18(3)9-8-13(14)11-4-6-12(16)7-5-11/h4-7,13-14H,8-10H2,1-3H3/p+1/fC15H22ClN2O/h18H/q+1
InChI_3D	1S/C15H21ClN2O/c1-17(2)15(19)14-10-18(3)9-8-13(14)11-4-6-12(16)7-5-11/h4-7,13-14H,8-10H2,1-3H3/p+1/t13-,14-/m1/s1
AuxInfo	1/1/N:14,15,13,1,2,3,4,8,9,10,5,6,11,12,7,19,17,16,18/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5s8;s7s10s11;;;;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;/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;1.4629,-1.1481,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;-1.1275,3.3488,0;3.0916,-.5589,0;2.7875,-2.264,0;0,2.0104,0;2.4473,-1.3237,0;.8186,-1.9129,0;-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;1.36,.5838,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.7092,-.2367,0;3.4137,-.1765,0;3.474,-.881,0;2.3173,-2.4341,0;2.9576,-2.7342,0;3.2577,-2.0939,0;.3221,2.3928,0;
Duplicates	CHEMBL102861_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102861_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102861_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102861_s0_p7.sdf