CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15038_p7 (12196)

Formula C₁₆H₂₀NO

MW 242.34

InChIKey MJJDYOLPMGIWND-XGHHPXOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.6514

PSA 25.84

MR 79.5994

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.23402

PM7_Total_Energy_ev -2709.9613

PM7_Electronic_Energy_ev -19777.78555

PM7_Dipole_Debye 15.23698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.084

PM7_LUMO_Energy_ev -3.568

PM7_COSMO_Area_square_ang 273.39

PM7_COSMO_Volue_cubic_ang 314

PM7_Electron_Affinity_ev 3.568

PM7_Ionization_Energy_ev 11.084

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -7.326

PM7_Electronigativity_ev 7.326

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 7.140803086748271

OPENEYE_Name 4-(2-naphthylmethoxy)piperidin-1-ium

SMILES c1ccc2cc(ccc2c1)COC3CC[NH2+]CC3

Canonical_SMILES C1[NH2+]CCC(C1)OCc1ccc2c(c1)cccc2

InChI 1/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2/p+1/fC16H20NO/h17H/q+1

InChI_3D 1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2/p+1

AuxInfo 1/1/N:1,2,3,4,6,5,11,12,13,14,7,16,10,8,9,15,17,18/E:(7,8)(9,10)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s11;s12;s11s12;s10;s13s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;/rC:3.9994,-6.1227,0;3.0088,-6.2961,0;4.3401,-5.1819,0;2.3589,-5.5288,0;4.0419,-3.4719,0;3.3981,-2.7003,0;2.0611,-3.8212,0;3.6999,-4.4116,0;2.7095,-4.5863,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7656,-2.1083,0;0,2.0104,0;1.1236,-1.3417,0;4.3209,-6.5056,0;2.8385,-6.7662,0;4.8326,-5.0959,0;1.8664,-5.615,0;4.5344,-3.3857,0;3.5697,-2.2307,0;1.5689,-3.9088,0;-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;-.321,-.3833,0;1.3823,-2.4294,0;2.149,-1.7873,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates DB15038_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15038_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15038_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15038_p7.sdf

Formula	C₁₆H₂₀NO
MW	242.34
InChIKey	MJJDYOLPMGIWND-XGHHPXOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.6514
PSA	25.84
MR	79.5994
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.23402
PM7_Total_Energy_ev	-2709.9613
PM7_Electronic_Energy_ev	-19777.78555
PM7_Dipole_Debye	15.23698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.084
PM7_LUMO_Energy_ev	-3.568
PM7_COSMO_Area_square_ang	273.39
PM7_COSMO_Volue_cubic_ang	314
PM7_Electron_Affinity_ev	3.568
PM7_Ionization_Energy_ev	11.084
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-7.326
PM7_Electronigativity_ev	7.326
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	7.140803086748271
OPENEYE_Name	4-(2-naphthylmethoxy)piperidin-1-ium
SMILES	c1ccc2cc(ccc2c1)COC3CC[NH2+]CC3
Canonical_SMILES	C1[NH2+]CCC(C1)OCc1ccc2c(c1)cccc2
InChI	1/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2/p+1/fC16H20NO/h17H/q+1
InChI_3D	1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2/p+1
AuxInfo	1/1/N:1,2,3,4,6,5,11,12,13,14,7,16,10,8,9,15,17,18/E:(7,8)(9,10)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s11;s12;s11s12;s10;s13s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;/rC:3.9994,-6.1227,0;3.0088,-6.2961,0;4.3401,-5.1819,0;2.3589,-5.5288,0;4.0419,-3.4719,0;3.3981,-2.7003,0;2.0611,-3.8212,0;3.6999,-4.4116,0;2.7095,-4.5863,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7656,-2.1083,0;0,2.0104,0;1.1236,-1.3417,0;4.3209,-6.5056,0;2.8385,-6.7662,0;4.8326,-5.0959,0;1.8664,-5.615,0;4.5344,-3.3857,0;3.5697,-2.2307,0;1.5689,-3.9088,0;-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;-.321,-.3833,0;1.3823,-2.4294,0;2.149,-1.7873,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	DB15038_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15038_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15038_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15038_p7.sdf