CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15038_p0 (12195)

Formula C₁₆H₁₉NO

MW 241.33

InChIKey MJJDYOLPMGIWND-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.4372

PSA 21.26

MR 78.6367

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.49741

PM7_Total_Energy_ev -2702.57547

PM7_Electronic_Energy_ev -18887.31911

PM7_Dipole_Debye 1.26249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 281.44

PM7_COSMO_Volue_cubic_ang 308.89

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 2.7114911468178953

OPENEYE_Name 4-(2-naphthylmethoxy)piperidine

SMILES c1ccc2cc(ccc2c1)COC3CCNCC3

Canonical_SMILES N1CCC(CC1)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

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

AuxInfo 1/0/N:1,2,3,4,6,5,11,12,13,14,7,16,10,8,9,15,17,18/E:(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;

Duplicates DB15038_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15038_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15038_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15038_p0.sdf

Formula	C₁₆H₁₉NO
MW	241.33
InChIKey	MJJDYOLPMGIWND-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.4372
PSA	21.26
MR	78.6367
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.49741
PM7_Total_Energy_ev	-2702.57547
PM7_Electronic_Energy_ev	-18887.31911
PM7_Dipole_Debye	1.26249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	281.44
PM7_COSMO_Volue_cubic_ang	308.89
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	2.7114911468178953
OPENEYE_Name	4-(2-naphthylmethoxy)piperidine
SMILES	c1ccc2cc(ccc2c1)COC3CCNCC3
Canonical_SMILES	N1CCC(CC1)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
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
AuxInfo	1/0/N:1,2,3,4,6,5,11,12,13,14,7,16,10,8,9,15,17,18/E:(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;
Duplicates	DB15038_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15038_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15038_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15038_p0.sdf