CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104088_p7 (4224)

Formula C₁₇H₂₂N

MW 240.37

InChIKey YMVIIWYVJUTVGJ-UJMHRXHINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 2.6463

PSA 27.64

MR 79.2471

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.90397

PM7_Total_Energy_ev -2564.73407

PM7_Electronic_Energy_ev -17744.69581

PM7_Dipole_Debye 28.65057

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.001

PM7_LUMO_Energy_ev -3.913

PM7_COSMO_Area_square_ang 313.4

PM7_COSMO_Volue_cubic_ang 333.44

PM7_Electron_Affinity_ev 3.913

PM7_Ionization_Energy_ev 11.001

PM7_Energy_Gap_ev 7.088

PM7_Global_Hardness_ev 3.544

PM7_Global_Softness_ev 0.28216704288939054

PM7_Chemical_Potential_ev -7.457

PM7_Electronigativity_ev 7.457

PM7_Back_Donation_Energy_ev -0.886

PM7_Electrophilicity_ev 7.845210073363432

OPENEYE_Name 2-[4-(3-phenylpropyl)phenyl]ethylammonium

SMILES c1ccc(cc1)CCCc2ccc(cc2)CC[NH3+]

Canonical_SMILES [NH3+]CCc1ccc(cc1)CCCc1ccccc1

InChI 1/C17H21N/c18-14-13-17-11-9-16(10-12-17)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,13-14,18H2/p+1/fC17H22N/h18H/q+1

InChI_3D 1S/C17H21N/c18-14-13-17-11-9-16(10-12-17)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,13-14,18H2/p+1

AuxInfo 1/1/N:1,2,3,16,4,5,13,14,6,7,8,9,15,17,10,11,12,18/E:(2,3)(5,6)(9,10)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;s12;s13s14;s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4975,2.1429,0;-3.4975,3.8779,0;-4.5027,2.1429,0;-4.5027,3.8779,0;0,2.0104,0;-3,3.0104,0;-5.0104,3.0104,0;0,3.0104,0;-2,3.0104,0;-6.0104,3.0104,0;-1,3.0104,0;-7.0104,3.0104,0;-8.0104,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2469,1.7103,0;-3.2469,4.3105,0;-4.7514,1.7092,0;-4.7514,4.3116,0;0,3.5104,0;.5,3.0104,0;-2,3.5104,0;-2,2.5104,0;-6.0104,2.5104,0;-6.0104,3.5104,0;-1,2.5104,0;-1,3.5104,0;-7.0104,2.5104,0;-7.0104,3.5104,0;-8.0104,2.5104,0;-8.0104,3.5104,0;-8.5104,3.0104,0;

Duplicates CHEMBL104088_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104088_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104088_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104088_p7.sdf

Formula	C₁₇H₂₂N
MW	240.37
InChIKey	YMVIIWYVJUTVGJ-UJMHRXHINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	2.6463
PSA	27.64
MR	79.2471
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.90397
PM7_Total_Energy_ev	-2564.73407
PM7_Electronic_Energy_ev	-17744.69581
PM7_Dipole_Debye	28.65057
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.001
PM7_LUMO_Energy_ev	-3.913
PM7_COSMO_Area_square_ang	313.4
PM7_COSMO_Volue_cubic_ang	333.44
PM7_Electron_Affinity_ev	3.913
PM7_Ionization_Energy_ev	11.001
PM7_Energy_Gap_ev	7.088
PM7_Global_Hardness_ev	3.544
PM7_Global_Softness_ev	0.28216704288939054
PM7_Chemical_Potential_ev	-7.457
PM7_Electronigativity_ev	7.457
PM7_Back_Donation_Energy_ev	-0.886
PM7_Electrophilicity_ev	7.845210073363432
OPENEYE_Name	2-[4-(3-phenylpropyl)phenyl]ethylammonium
SMILES	c1ccc(cc1)CCCc2ccc(cc2)CC[NH3+]
Canonical_SMILES	[NH3+]CCc1ccc(cc1)CCCc1ccccc1
InChI	1/C17H21N/c18-14-13-17-11-9-16(10-12-17)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,13-14,18H2/p+1/fC17H22N/h18H/q+1
InChI_3D	1S/C17H21N/c18-14-13-17-11-9-16(10-12-17)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,13-14,18H2/p+1
AuxInfo	1/1/N:1,2,3,16,4,5,13,14,6,7,8,9,15,17,10,11,12,18/E:(2,3)(5,6)(9,10)(11,12)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;s12;s13s14;s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4975,2.1429,0;-3.4975,3.8779,0;-4.5027,2.1429,0;-4.5027,3.8779,0;0,2.0104,0;-3,3.0104,0;-5.0104,3.0104,0;0,3.0104,0;-2,3.0104,0;-6.0104,3.0104,0;-1,3.0104,0;-7.0104,3.0104,0;-8.0104,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2469,1.7103,0;-3.2469,4.3105,0;-4.7514,1.7092,0;-4.7514,4.3116,0;0,3.5104,0;.5,3.0104,0;-2,3.5104,0;-2,2.5104,0;-6.0104,2.5104,0;-6.0104,3.5104,0;-1,2.5104,0;-1,3.5104,0;-7.0104,2.5104,0;-7.0104,3.5104,0;-8.0104,2.5104,0;-8.0104,3.5104,0;-8.5104,3.0104,0;
Duplicates	CHEMBL104088_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104088_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104088_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104088_p7.sdf