CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194063_p0 (2536633)

Formula C₁₆H₁₉N

MW 225.33

InChIKey XYMIGUUUODRJDC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 3.7152

PSA 3.24

MR 76.762

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.17921

PM7_Total_Energy_ev -2405.78689

PM7_Electronic_Energy_ev -16897.22151

PM7_Dipole_Debye 3.19258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.359

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 270.52

PM7_COSMO_Volue_cubic_ang 300.24

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.359

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -4.598

PM7_Electronigativity_ev 4.598

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 2.8106360010635467

OPENEYE_Name 1-(azulen-6-ylmethyl)piperidine

SMILES c1cc-2ccc(ccc2c1)CN3CCCCC3

Canonical_SMILES C1CCN(CC1)Cc1ccc2c(cc1)ccc2

InChI 1/C16H19N/c1-2-11-17(12-3-1)13-14-7-9-15-5-4-6-16(15)10-8-14/h4-10H,1-3,11-13H2

InChI_3D 1S/C16H19N/c1-2-11-17(12-3-1)13-14-7-9-15-5-4-6-16(15)10-8-14/h4-10H,1-3,11-13H2

AuxInfo 1/0/N:11,12,13,1,2,5,7,4,6,3,14,15,16,10,8,9,17/E:(2,3)(5,6)(7,8)(9,10)(11,12)(15,16)/rA:36nCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s6;s2d6;s3d5s8;s4d7;;s11;s11;s12;s13;s10;s14s15s16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:.0062,7.7532,0;-.808,7.1701,0;1.1243,5.4214,0;.9051,4.4427,0;.8125,7.1589,0;-1.1319,5.4248,0;-.9076,4.4439,0;-.5036,6.2116,0;.4964,6.2084,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;.0096,8.2532,0;-1.2825,7.3278,0;1.6116,5.5337,0;1.2962,4.1311,0;1.2891,7.3101,0;-1.6193,5.5361,0;-1.298,4.1315,0;.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;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL5194063_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194063_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194063_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194063_p0.sdf

Formula	C₁₆H₁₉N
MW	225.33
InChIKey	XYMIGUUUODRJDC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	3.7152
PSA	3.24
MR	76.762
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.17921
PM7_Total_Energy_ev	-2405.78689
PM7_Electronic_Energy_ev	-16897.22151
PM7_Dipole_Debye	3.19258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.359
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	270.52
PM7_COSMO_Volue_cubic_ang	300.24
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.359
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-4.598
PM7_Electronigativity_ev	4.598
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	2.8106360010635467
OPENEYE_Name	1-(azulen-6-ylmethyl)piperidine
SMILES	c1cc-2ccc(ccc2c1)CN3CCCCC3
Canonical_SMILES	C1CCN(CC1)Cc1ccc2c(cc1)ccc2
InChI	1/C16H19N/c1-2-11-17(12-3-1)13-14-7-9-15-5-4-6-16(15)10-8-14/h4-10H,1-3,11-13H2
InChI_3D	1S/C16H19N/c1-2-11-17(12-3-1)13-14-7-9-15-5-4-6-16(15)10-8-14/h4-10H,1-3,11-13H2
AuxInfo	1/0/N:11,12,13,1,2,5,7,4,6,3,14,15,16,10,8,9,17/E:(2,3)(5,6)(7,8)(9,10)(11,12)(15,16)/rA:36nCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s6;s2d6;s3d5s8;s4d7;;s11;s11;s12;s13;s10;s14s15s16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:.0062,7.7532,0;-.808,7.1701,0;1.1243,5.4214,0;.9051,4.4427,0;.8125,7.1589,0;-1.1319,5.4248,0;-.9076,4.4439,0;-.5036,6.2116,0;.4964,6.2084,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;.0096,8.2532,0;-1.2825,7.3278,0;1.6116,5.5337,0;1.2962,4.1311,0;1.2891,7.3101,0;-1.6193,5.5361,0;-1.298,4.1315,0;.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;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL5194063_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194063_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194063_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194063_p0.sdf