CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104945_s0_p7 (5135)

Formula C₁₈H₂₂N

MW 252.38

InChIKey DXJUCAUQIHNOAF-JZUJDKCLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

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 4.25

logP 2.2778

PSA 4.44

MR 82.1287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.56628

PM7_Total_Energy_ev -2687.38085

PM7_Electronic_Energy_ev -20785.74809

PM7_Dipole_Debye 14.16835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.976

PM7_LUMO_Energy_ev -3.918

PM7_COSMO_Area_square_ang 297.63

PM7_COSMO_Volue_cubic_ang 339.98

PM7_Electron_Affinity_ev 3.918

PM7_Ionization_Energy_ev 11.976

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -7.947

PM7_Electronigativity_ev 7.947

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 7.837529039463887

OPENEYE_Name dimethyl-[(2~{S},4~{S})-4-phenyltetralin-2-yl]ammonium

SMILES c1ccc(cc1)C2c3ccccc3CC(C2)[NH+](C)C

Canonical_SMILES C[NH+]([C@@H]1Cc2ccccc2[C@@H](C1)c1ccccc1)C

InChI 1/C18H21N/c1-19(2)16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,12-13H2,1-2H3/p+1/fC18H22N/h19H/q+1

InChI_3D 1S/C18H21N/c1-19(2)16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,12-13H2,1-2H3/p+1/t16-,18+/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,13,14,10,11,16,12,15,19/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;s10s12s14;s13s14;;;s16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:5.0192,-3.381,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;4.4142,3.592,0;5.0118,2.3102,0;4.0722,2.6523,0;5.3404,-3.7642,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.2825,-.882,0;3.966,.9214,0;4.8841,3.4209,0;3.9444,3.763,0;4.5853,4.0618,0;5.1829,2.7801,0;4.8408,1.8404,0;5.4817,2.1392,0;3.6023,2.8234,0;

Duplicates CHEMBL104945_s0_p7;CHEMBL127307_p7;CHEMBL340199_p7;CHEMBL553745_m2_s0_p7;CHEMBL3402679_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104945_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104945_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104945_s0_p7.sdf

Formula	C₁₈H₂₂N
MW	252.38
InChIKey	DXJUCAUQIHNOAF-JZUJDKCLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
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	4.25
logP	2.2778
PSA	4.44
MR	82.1287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.56628
PM7_Total_Energy_ev	-2687.38085
PM7_Electronic_Energy_ev	-20785.74809
PM7_Dipole_Debye	14.16835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.976
PM7_LUMO_Energy_ev	-3.918
PM7_COSMO_Area_square_ang	297.63
PM7_COSMO_Volue_cubic_ang	339.98
PM7_Electron_Affinity_ev	3.918
PM7_Ionization_Energy_ev	11.976
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-7.947
PM7_Electronigativity_ev	7.947
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	7.837529039463887
OPENEYE_Name	dimethyl-[(2~{S},4~{S})-4-phenyltetralin-2-yl]ammonium
SMILES	c1ccc(cc1)C2c3ccccc3CC(C2)[NH+](C)C
Canonical_SMILES	C[NH+]([C@@H]1Cc2ccccc2[C@@H](C1)c1ccccc1)C
InChI	1/C18H21N/c1-19(2)16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,12-13H2,1-2H3/p+1/fC18H22N/h19H/q+1
InChI_3D	1S/C18H21N/c1-19(2)16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,12-13H2,1-2H3/p+1/t16-,18+/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,13,14,10,11,16,12,15,19/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;s10s12s14;s13s14;;;s16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:5.0192,-3.381,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;4.4142,3.592,0;5.0118,2.3102,0;4.0722,2.6523,0;5.3404,-3.7642,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.2825,-.882,0;3.966,.9214,0;4.8841,3.4209,0;3.9444,3.763,0;4.5853,4.0618,0;5.1829,2.7801,0;4.8408,1.8404,0;5.4817,2.1392,0;3.6023,2.8234,0;
Duplicates	CHEMBL104945_s0_p7;CHEMBL127307_p7;CHEMBL340199_p7;CHEMBL553745_m2_s0_p7;CHEMBL3402679_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104945_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104945_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104945_s0_p7.sdf