CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08071_p7 (7613)

Formula C₁₈H₃₀N

MW 260.44

InChIKey UEEAJOUBQAEABH-NZYINRQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

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 5.42

logP 4.8428

PSA 4.44

MR 89.9447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.52347

PM7_Total_Energy_ev -2796.61223

PM7_Electronic_Energy_ev -23467.99303

PM7_Dipole_Debye 11.32371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.806

PM7_LUMO_Energy_ev -3.544

PM7_COSMO_Area_square_ang 312.97

PM7_COSMO_Volue_cubic_ang 383.39

PM7_Electron_Affinity_ev 3.544

PM7_Ionization_Energy_ev 11.806

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -7.675

PM7_Electronigativity_ev 7.675

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 7.129705277172597

OPENEYE_Name (1~{R},2~{S})-1-methyl-2-[(2~{S},4~{R})-2-methyl-4-phenyl-pentyl]piperidin-1-ium

SMILES c1ccc(cc1)C(C)CC(C)CC2CCCC[NH+]2C

Canonical_SMILES C[C@H](C[C@@H]1CCCC[N@H+]1C)C[C@H](c1ccccc1)C

InChI 1/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3/p+1/fC18H30N/h19H/q+1

InChI_3D 1S/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3/p+1/t15-,16+,18-/m0/s1

AuxInfo 1/1/N:13,12,14,1,2,3,7,8,4,5,9,10,16,15,18,17,6,11,19/E:(5,6)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;;;;s11;;s6s12s16;s13s15s16;s10s11s14;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:-1.0189,7.2598,0;-.2522,7.9019,0;-.852,6.2738,0;.6911,7.5543,0;.0912,5.9263,0;.8675,6.5648,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.8554,6.8982,0;2.7566,3.7374,0;-1.1275,3.3488,0;1.4725,3.1448,0;2.1639,5.0215,0;2.5096,5.9598,0;1.8182,4.0831,0;0,2.0104,0;-1.4881,7.4327,0;-.3378,8.3945,0;-1.2367,5.9545,0;1.0744,7.8754,0;.1747,5.4333,0;.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;1.3597,1.4149,0;3.3245,6.7253,0;2.3862,7.071,0;3.0282,7.3673,0;2.9294,4.2066,0;2.5837,3.2683,0;3.2257,3.5646,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.9417,2.9719,0;1.0033,3.3177,0;2.6331,4.8486,0;1.6948,5.1943,0;2.9788,5.787,0;1.349,4.256,0;.3221,2.3928,0;

Duplicates DB08071_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08071_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08071_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08071_p7.sdf

Formula	C₁₈H₃₀N
MW	260.44
InChIKey	UEEAJOUBQAEABH-NZYINRQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
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	5.42
logP	4.8428
PSA	4.44
MR	89.9447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.52347
PM7_Total_Energy_ev	-2796.61223
PM7_Electronic_Energy_ev	-23467.99303
PM7_Dipole_Debye	11.32371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.806
PM7_LUMO_Energy_ev	-3.544
PM7_COSMO_Area_square_ang	312.97
PM7_COSMO_Volue_cubic_ang	383.39
PM7_Electron_Affinity_ev	3.544
PM7_Ionization_Energy_ev	11.806
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-7.675
PM7_Electronigativity_ev	7.675
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	7.129705277172597
OPENEYE_Name	(1~{R},2~{S})-1-methyl-2-[(2~{S},4~{R})-2-methyl-4-phenyl-pentyl]piperidin-1-ium
SMILES	c1ccc(cc1)C(C)CC(C)CC2CCCC[NH+]2C
Canonical_SMILES	C[C@H](C[C@@H]1CCCC[N@H+]1C)C[C@H](c1ccccc1)C
InChI	1/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3/p+1/fC18H30N/h19H/q+1
InChI_3D	1S/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3/p+1/t15-,16+,18-/m0/s1
AuxInfo	1/1/N:13,12,14,1,2,3,7,8,4,5,9,10,16,15,18,17,6,11,19/E:(5,6)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;;;;s11;;s6s12s16;s13s15s16;s10s11s14;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:-1.0189,7.2598,0;-.2522,7.9019,0;-.852,6.2738,0;.6911,7.5543,0;.0912,5.9263,0;.8675,6.5648,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.8554,6.8982,0;2.7566,3.7374,0;-1.1275,3.3488,0;1.4725,3.1448,0;2.1639,5.0215,0;2.5096,5.9598,0;1.8182,4.0831,0;0,2.0104,0;-1.4881,7.4327,0;-.3378,8.3945,0;-1.2367,5.9545,0;1.0744,7.8754,0;.1747,5.4333,0;.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;1.3597,1.4149,0;3.3245,6.7253,0;2.3862,7.071,0;3.0282,7.3673,0;2.9294,4.2066,0;2.5837,3.2683,0;3.2257,3.5646,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.9417,2.9719,0;1.0033,3.3177,0;2.6331,4.8486,0;1.6948,5.1943,0;2.9788,5.787,0;1.349,4.256,0;.3221,2.3928,0;
Duplicates	DB08071_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08071_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08071_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08071_p7.sdf