CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13561_p7 (11321)

Formula C₁₆H₁₉ClN

MW 260.79

InChIKey LRXXRIXDSAEIOR-SXROXLNRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 3.0346

PSA 16.61

MR 79.3854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.97304

PM7_Total_Energy_ev -2668.43544

PM7_Electronic_Energy_ev -18553.3763

PM7_Dipole_Debye 5.95844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.414

PM7_LUMO_Energy_ev -4.17

PM7_COSMO_Area_square_ang 298.43

PM7_COSMO_Volue_cubic_ang 335.84

PM7_Electron_Affinity_ev 4.17

PM7_Ionization_Energy_ev 12.414

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -8.292

PM7_Electronigativity_ev 8.292

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 8.340279475982532

OPENEYE_Name (2-chlorophenyl)methyl-[(1~{S})-1-methyl-2-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)CC(C)[NH2+]Cc2ccccc2Cl

Canonical_SMILES C[C@@H](Cc1ccccc1)[NH2+]Cc1ccccc1Cl

InChI 1/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-10,13,18H,11-12H2,1H3/p+1/fC16H19ClN/h18H/q+1

InChI_3D 1S/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-10,13,18H,11-12H2,1H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,8,9,14,15,16,10,11,12,18,17/E:(3,4)(7,8)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10;s11;s13s14;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.8721,7.5105,0;-1.0089,8.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-1.872,6.5104,0;-.1369,7.5155,0;0,2.0104,0;-1,6.0104,0;-.128,6.5104,0;-2,3.0104,0;0,3.0104,0;-1,5.0104,0;-1,3.0104,0;-1,4.0104,0;.7395,6.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3058,7.7592,0;-1.0111,8.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3046,6.2598,0;.2946,7.7681,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-.5,5.0104,0;-1.5,5.0104,0;-1,2.5104,0;-.5,4.0104,0;-1.5,4.0104,0;

Duplicates DB13561_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13561_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13561_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13561_p7.sdf

Formula	C₁₆H₁₉ClN
MW	260.79
InChIKey	LRXXRIXDSAEIOR-SXROXLNRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	3.0346
PSA	16.61
MR	79.3854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.97304
PM7_Total_Energy_ev	-2668.43544
PM7_Electronic_Energy_ev	-18553.3763
PM7_Dipole_Debye	5.95844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.414
PM7_LUMO_Energy_ev	-4.17
PM7_COSMO_Area_square_ang	298.43
PM7_COSMO_Volue_cubic_ang	335.84
PM7_Electron_Affinity_ev	4.17
PM7_Ionization_Energy_ev	12.414
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-8.292
PM7_Electronigativity_ev	8.292
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	8.340279475982532
OPENEYE_Name	(2-chlorophenyl)methyl-[(1~{S})-1-methyl-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C)[NH2+]Cc2ccccc2Cl
Canonical_SMILES	C[C@@H](Cc1ccccc1)[NH2+]Cc1ccccc1Cl
InChI	1/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-10,13,18H,11-12H2,1H3/p+1/fC16H19ClN/h18H/q+1
InChI_3D	1S/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-10,13,18H,11-12H2,1H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,8,9,14,15,16,10,11,12,18,17/E:(3,4)(7,8)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10;s11;s13s14;s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.8721,7.5105,0;-1.0089,8.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-1.872,6.5104,0;-.1369,7.5155,0;0,2.0104,0;-1,6.0104,0;-.128,6.5104,0;-2,3.0104,0;0,3.0104,0;-1,5.0104,0;-1,3.0104,0;-1,4.0104,0;.7395,6.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3058,7.7592,0;-1.0111,8.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3046,6.2598,0;.2946,7.7681,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-.5,5.0104,0;-1.5,5.0104,0;-1,2.5104,0;-.5,4.0104,0;-1.5,4.0104,0;
Duplicates	DB13561_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13561_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13561_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13561_p7.sdf