CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194063_p7 (2536634)

Formula C₁₆H₂₀N

MW 226.34

InChIKey XYMIGUUUODRJDC-VCJIPPQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 4.21

logP 3.9294

PSA 4.44

MR 77.7247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.70968

PM7_Total_Energy_ev -2413.22484

PM7_Electronic_Energy_ev -17313.48531

PM7_Dipole_Debye 9.32195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.466

PM7_LUMO_Energy_ev -4.219

PM7_COSMO_Area_square_ang 271.7

PM7_COSMO_Volue_cubic_ang 304.59

PM7_Electron_Affinity_ev 4.219

PM7_Ionization_Energy_ev 11.466

PM7_Energy_Gap_ev 7.247

PM7_Global_Hardness_ev 3.6235

PM7_Global_Softness_ev 0.27597626604112047

PM7_Chemical_Potential_ev -7.8425

PM7_Electronigativity_ev 7.8425

PM7_Back_Donation_Energy_ev -0.905875

PM7_Electrophilicity_ev 8.486933386228785

OPENEYE_Name 1-(azulen-6-ylmethyl)piperidin-1-ium

SMILES c1cc-2ccc(ccc2c1)C[NH+]3CCCCC3

Canonical_SMILES C1CC[NH+](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/p+1/fC16H20N/h17H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-4.1785,6.9799,0;-4.4255,6.0094,0;-1.821,5.917,0;-1.3581,5.0273,0;-3.179,7.0449,0;-3.5487,4.466,0;-2.7452,3.8603,0;-3.5752,5.4725,0;-2.8083,6.1143,0;-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;-4.498,7.3645,0;-4.89,5.8243,0;-1.5208,6.3169,0;-.8583,5.041,0;-2.912,7.4676,0;-3.9932,4.2371,0;-2.8424,3.3699,0;.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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5194063_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194063_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194063_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194063_p7.sdf

Formula	C₁₆H₂₀N
MW	226.34
InChIKey	XYMIGUUUODRJDC-VCJIPPQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	4.21
logP	3.9294
PSA	4.44
MR	77.7247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.70968
PM7_Total_Energy_ev	-2413.22484
PM7_Electronic_Energy_ev	-17313.48531
PM7_Dipole_Debye	9.32195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.466
PM7_LUMO_Energy_ev	-4.219
PM7_COSMO_Area_square_ang	271.7
PM7_COSMO_Volue_cubic_ang	304.59
PM7_Electron_Affinity_ev	4.219
PM7_Ionization_Energy_ev	11.466
PM7_Energy_Gap_ev	7.247
PM7_Global_Hardness_ev	3.6235
PM7_Global_Softness_ev	0.27597626604112047
PM7_Chemical_Potential_ev	-7.8425
PM7_Electronigativity_ev	7.8425
PM7_Back_Donation_Energy_ev	-0.905875
PM7_Electrophilicity_ev	8.486933386228785
OPENEYE_Name	1-(azulen-6-ylmethyl)piperidin-1-ium
SMILES	c1cc-2ccc(ccc2c1)C[NH+]3CCCCC3
Canonical_SMILES	C1CC[NH+](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/p+1/fC16H20N/h17H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-4.1785,6.9799,0;-4.4255,6.0094,0;-1.821,5.917,0;-1.3581,5.0273,0;-3.179,7.0449,0;-3.5487,4.466,0;-2.7452,3.8603,0;-3.5752,5.4725,0;-2.8083,6.1143,0;-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;-4.498,7.3645,0;-4.89,5.8243,0;-1.5208,6.3169,0;-.8583,5.041,0;-2.912,7.4676,0;-3.9932,4.2371,0;-2.8424,3.3699,0;.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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5194063_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194063_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194063_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194063_p7.sdf