CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108324_s0_p7 (8882)

Formula C₁₇H₂₅INO

MW 386.3

InChIKey NBAJLSFGMWTKML-ZSOUDVKTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 2.7961

PSA 13.67

MR 95.8507

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.80088

PM7_Total_Energy_ev -3123.74443

PM7_Electronic_Energy_ev -24283.10682

PM7_Dipole_Debye 6.07534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.507

PM7_LUMO_Energy_ev -3.858

PM7_COSMO_Area_square_ang 346.02

PM7_COSMO_Volue_cubic_ang 399.92

PM7_Electron_Affinity_ev 3.858

PM7_Ionization_Energy_ev 11.507

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -7.6825

PM7_Electronigativity_ev 7.6825

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 7.716146718525297

OPENEYE_Name (~{R})-[(~{E})-3-iodoallyl]-[(2~{S})-8-methoxytetralin-2-yl]-propyl-ammonium

SMILES c1cc2c(c(c1)OC)CC(CC2)[NH+](CC=CI)CCC

Canonical_SMILES I/C=C/C[N@H+]([C@H]1CCc2c(C1)c(OC)ccc2)CCC

InChI 1/C17H24INO/c1-3-11-19(12-5-10-18)15-9-8-14-6-4-7-17(20-2)16(14)13-15/h4-7,10,15H,3,8-9,11-13H2,1-2H3/p+1/fC17H25INO/h19H/q+1

InChI_3D 1S/C17H24INO/c1-3-11-19(12-5-10-18)15-9-8-14-6-4-7-17(20-2)16(14)13-15/h4-7,10,15H,3,8-9,11-13H2,1-2H3/p+1/b10-5+/t15-/m0/s1

AuxInfo 1/1/N:13,14,16,1,7,2,3,9,11,8,17,15,10,4,12,5,6,20,18,19/F:m/rA:45cCCCCCCCCCCCCCCCCCN+OIHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;w7;s4;s5;s9;s10s11;;;s7;s13;s16;s12s15s17;s6s14;s8;s1;s2;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;5.9515,1.9681,0;6.1251,.9833,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.0984,5.4713,0;.0019,3.0135,0;5.0118,2.3102,0;4.7563,4.5317,0;4.4142,3.592,0;4.0722,2.6523,0;.8679,2.5135,0;5.359,.3406,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;6.3345,2.2895,0;6.5949,.8123,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;4.6286,5.6424,0;5.5682,5.3003,0;5.2695,5.9412,0;.2519,3.4465,0;-.2481,2.5805,0;-.4311,3.2635,0;4.8408,1.8404,0;5.1829,2.7801,0;5.2262,4.3606,0;4.2865,4.7027,0;4.8841,3.4209,0;3.9444,3.763,0;3.6023,2.8234,0;

Duplicates CHEMBL108324_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108324_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108324_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108324_s0_p7.sdf

Formula	C₁₇H₂₅INO
MW	386.3
InChIKey	NBAJLSFGMWTKML-ZSOUDVKTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	2.7961
PSA	13.67
MR	95.8507
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.80088
PM7_Total_Energy_ev	-3123.74443
PM7_Electronic_Energy_ev	-24283.10682
PM7_Dipole_Debye	6.07534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.507
PM7_LUMO_Energy_ev	-3.858
PM7_COSMO_Area_square_ang	346.02
PM7_COSMO_Volue_cubic_ang	399.92
PM7_Electron_Affinity_ev	3.858
PM7_Ionization_Energy_ev	11.507
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-7.6825
PM7_Electronigativity_ev	7.6825
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	7.716146718525297
OPENEYE_Name	(~{R})-[(~{E})-3-iodoallyl]-[(2~{S})-8-methoxytetralin-2-yl]-propyl-ammonium
SMILES	c1cc2c(c(c1)OC)CC(CC2)[NH+](CC=CI)CCC
Canonical_SMILES	I/C=C/C[N@H+]([C@H]1CCc2c(C1)c(OC)ccc2)CCC
InChI	1/C17H24INO/c1-3-11-19(12-5-10-18)15-9-8-14-6-4-7-17(20-2)16(14)13-15/h4-7,10,15H,3,8-9,11-13H2,1-2H3/p+1/fC17H25INO/h19H/q+1
InChI_3D	1S/C17H24INO/c1-3-11-19(12-5-10-18)15-9-8-14-6-4-7-17(20-2)16(14)13-15/h4-7,10,15H,3,8-9,11-13H2,1-2H3/p+1/b10-5+/t15-/m0/s1
AuxInfo	1/1/N:13,14,16,1,7,2,3,9,11,8,17,15,10,4,12,5,6,20,18,19/F:m/rA:45cCCCCCCCCCCCCCCCCCN+OIHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;w7;s4;s5;s9;s10s11;;;s7;s13;s16;s12s15s17;s6s14;s8;s1;s2;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;5.9515,1.9681,0;6.1251,.9833,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.0984,5.4713,0;.0019,3.0135,0;5.0118,2.3102,0;4.7563,4.5317,0;4.4142,3.592,0;4.0722,2.6523,0;.8679,2.5135,0;5.359,.3406,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;6.3345,2.2895,0;6.5949,.8123,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;4.6286,5.6424,0;5.5682,5.3003,0;5.2695,5.9412,0;.2519,3.4465,0;-.2481,2.5805,0;-.4311,3.2635,0;4.8408,1.8404,0;5.1829,2.7801,0;5.2262,4.3606,0;4.2865,4.7027,0;4.8841,3.4209,0;3.9444,3.763,0;3.6023,2.8234,0;
Duplicates	CHEMBL108324_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108324_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108324_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108324_s0_p7.sdf