CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03575_p7 (3854)

Formula C₁₇H₂₆N

MW 244.4

InChIKey JTJMJGYZQZDUJJ-HOLVLCNHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 4.484

PSA 4.44

MR 82.9067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.77273

PM7_Total_Energy_ev -2619.49817

PM7_Electronic_Energy_ev -21625.44327

PM7_Dipole_Debye 5.00495

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.939

PM7_LUMO_Energy_ev -3.617

PM7_COSMO_Area_square_ang 279.8

PM7_COSMO_Volue_cubic_ang 334.84

PM7_Electron_Affinity_ev 3.617

PM7_Ionization_Energy_ev 12.939

PM7_Energy_Gap_ev 9.322

PM7_Global_Hardness_ev 4.661

PM7_Global_Softness_ev 0.21454623471358078

PM7_Chemical_Potential_ev -8.278

PM7_Electronigativity_ev 8.278

PM7_Back_Donation_Energy_ev -1.16525

PM7_Electrophilicity_ev 7.350920832439391

OPENEYE_Name 1-(1-phenylcyclohexyl)piperidin-1-ium

SMILES c1ccc(cc1)C2(CCCCC2)[NH+]3CCCCC3

Canonical_SMILES C1CCC(CC1)(c1ccccc1)[NH+]1CCCCC1

InChI 1/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2/p+1/fC17H26N/h18H/q+1

InChI_3D 1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2/p+1

AuxInfo 1/1/N:1,7,10,2,3,8,9,11,12,4,5,13,14,15,16,6,17,18/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s10;s10;s8;s9;s11;s12;s6s13s14;s15s16s17;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:2.1179,5.2481,0;2.1267,4.2482,0;1.2504,5.7456,0;1.2592,3.7404,0;.3828,5.2378,0;.3828,4.2327,0;-3.1087,3.6901,0;-2.4712,4.4605,0;-2.7657,2.7507,0;;-.8675,.4975,0;.8675,.4975,0;-1.4806,4.2899,0;-1.7751,2.58,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;2.5495,5.5007,0;2.5616,4.0013,0;1.2482,6.2456,0;1.2636,3.2404,0;-.0509,5.4866,0;-3.541,3.4388,0;-3.432,4.0715,0;-2.9056,4.708,0;-2.3025,4.9312,0;-2.7642,2.2507,0;-3.258,2.6629,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.4835,4.7899,0;-.9889,4.3806,0;-1.3421,2.33,0;-1.9452,2.1099,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;

Duplicates DB03575_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03575_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03575_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03575_p7.sdf

Formula	C₁₇H₂₆N
MW	244.4
InChIKey	JTJMJGYZQZDUJJ-HOLVLCNHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	4.484
PSA	4.44
MR	82.9067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.77273
PM7_Total_Energy_ev	-2619.49817
PM7_Electronic_Energy_ev	-21625.44327
PM7_Dipole_Debye	5.00495
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.939
PM7_LUMO_Energy_ev	-3.617
PM7_COSMO_Area_square_ang	279.8
PM7_COSMO_Volue_cubic_ang	334.84
PM7_Electron_Affinity_ev	3.617
PM7_Ionization_Energy_ev	12.939
PM7_Energy_Gap_ev	9.322
PM7_Global_Hardness_ev	4.661
PM7_Global_Softness_ev	0.21454623471358078
PM7_Chemical_Potential_ev	-8.278
PM7_Electronigativity_ev	8.278
PM7_Back_Donation_Energy_ev	-1.16525
PM7_Electrophilicity_ev	7.350920832439391
OPENEYE_Name	1-(1-phenylcyclohexyl)piperidin-1-ium
SMILES	c1ccc(cc1)C2(CCCCC2)[NH+]3CCCCC3
Canonical_SMILES	C1CCC(CC1)(c1ccccc1)[NH+]1CCCCC1
InChI	1/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2/p+1/fC17H26N/h18H/q+1
InChI_3D	1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2/p+1
AuxInfo	1/1/N:1,7,10,2,3,8,9,11,12,4,5,13,14,15,16,6,17,18/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s10;s10;s8;s9;s11;s12;s6s13s14;s15s16s17;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:2.1179,5.2481,0;2.1267,4.2482,0;1.2504,5.7456,0;1.2592,3.7404,0;.3828,5.2378,0;.3828,4.2327,0;-3.1087,3.6901,0;-2.4712,4.4605,0;-2.7657,2.7507,0;;-.8675,.4975,0;.8675,.4975,0;-1.4806,4.2899,0;-1.7751,2.58,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;2.5495,5.5007,0;2.5616,4.0013,0;1.2482,6.2456,0;1.2636,3.2404,0;-.0509,5.4866,0;-3.541,3.4388,0;-3.432,4.0715,0;-2.9056,4.708,0;-2.3025,4.9312,0;-2.7642,2.2507,0;-3.258,2.6629,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.4835,4.7899,0;-.9889,4.3806,0;-1.3421,2.33,0;-1.9452,2.1099,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;
Duplicates	DB03575_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03575_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03575_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03575_p7.sdf