CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11642_p7 (9344)

Formula C₁₇H₂₇ClNO

MW 296.86

InChIKey NNACHAUCXXVJSP-VMQAJNAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 4.3173

PSA 13.67

MR 91.2327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.67915

PM7_Total_Energy_ev -3194.98358

PM7_Electronic_Energy_ev -22578.80351

PM7_Dipole_Debye 28.53896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.952

PM7_LUMO_Energy_ev -3.83

PM7_COSMO_Area_square_ang 361.37

PM7_COSMO_Volue_cubic_ang 387.97

PM7_Electron_Affinity_ev 3.83

PM7_Ionization_Energy_ev 10.952

PM7_Energy_Gap_ev 7.122

PM7_Global_Hardness_ev 3.561

PM7_Global_Softness_ev 0.2808199943836001

PM7_Chemical_Potential_ev -7.391

PM7_Electronigativity_ev 7.391

PM7_Back_Donation_Energy_ev -0.89025

PM7_Electrophilicity_ev 7.670160207806796

OPENEYE_Name 1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidin-1-ium

SMILES c1cc(ccc1CCCOCCC[NH+]2CCCCC2)Cl

Canonical_SMILES Clc1ccc(cc1)CCCOCCC[NH+]1CCCCC1

InChI 1/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2/p+1/fC17H27ClNO/h19H/q+1

InChI_3D 1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2/p+1

AuxInfo 1/1/N:7,8,9,13,14,12,1,2,3,4,10,11,15,16,17,5,6,20,18,19/E:(2,3)(7,8)(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s5;s12;;s14;s13;s14;s10s11s15;s16s17;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-6.6215,8.5238,0;-5.2947,9.6416,0;-7.2692,9.2925,0;-5.9423,10.4104,0;-5.6376,8.7022,0;-6.9329,10.2397,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.9933,7.9374,0;-4.349,7.1727,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.7047,6.4079,0;-2.4161,4.8783,0;0,2.0104,0;-3.0604,5.6431,0;-7.5771,11.0045,0;-6.791,8.0533,0;-4.8023,9.7287,0;-7.7612,9.2033,0;-5.7708,10.88,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.6109,8.2596,0;-5.3757,7.6153,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.3223,6.73,0;-4.0871,6.0857,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.3221,2.3928,0;

Duplicates DB11642_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11642_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11642_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11642_p7.sdf

Formula	C₁₇H₂₇ClNO
MW	296.86
InChIKey	NNACHAUCXXVJSP-VMQAJNAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	4.3173
PSA	13.67
MR	91.2327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.67915
PM7_Total_Energy_ev	-3194.98358
PM7_Electronic_Energy_ev	-22578.80351
PM7_Dipole_Debye	28.53896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.952
PM7_LUMO_Energy_ev	-3.83
PM7_COSMO_Area_square_ang	361.37
PM7_COSMO_Volue_cubic_ang	387.97
PM7_Electron_Affinity_ev	3.83
PM7_Ionization_Energy_ev	10.952
PM7_Energy_Gap_ev	7.122
PM7_Global_Hardness_ev	3.561
PM7_Global_Softness_ev	0.2808199943836001
PM7_Chemical_Potential_ev	-7.391
PM7_Electronigativity_ev	7.391
PM7_Back_Donation_Energy_ev	-0.89025
PM7_Electrophilicity_ev	7.670160207806796
OPENEYE_Name	1-[3-[3-(4-chlorophenyl)propoxy]propyl]piperidin-1-ium
SMILES	c1cc(ccc1CCCOCCC[NH+]2CCCCC2)Cl
Canonical_SMILES	Clc1ccc(cc1)CCCOCCC[NH+]1CCCCC1
InChI	1/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2/p+1/fC17H27ClNO/h19H/q+1
InChI_3D	1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2/p+1
AuxInfo	1/1/N:7,8,9,13,14,12,1,2,3,4,10,11,15,16,17,5,6,20,18,19/E:(2,3)(7,8)(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s5;s12;;s14;s13;s14;s10s11s15;s16s17;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-6.6215,8.5238,0;-5.2947,9.6416,0;-7.2692,9.2925,0;-5.9423,10.4104,0;-5.6376,8.7022,0;-6.9329,10.2397,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.9933,7.9374,0;-4.349,7.1727,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.7047,6.4079,0;-2.4161,4.8783,0;0,2.0104,0;-3.0604,5.6431,0;-7.5771,11.0045,0;-6.791,8.0533,0;-4.8023,9.7287,0;-7.7612,9.2033,0;-5.7708,10.88,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.6109,8.2596,0;-5.3757,7.6153,0;-3.9666,7.4948,0;-4.7314,6.8505,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.3223,6.73,0;-4.0871,6.0857,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.3221,2.3928,0;
Duplicates	DB11642_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11642_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11642_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11642_p7.sdf