CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110239_s0_p7 (11059)

Formula C₁₆H₂₃INO

MW 372.27

InChIKey RTMIJLQPWFKAFE-SMLFIBRLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 2.4931

PSA 24.67

MR 91.3817

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.5256

PM7_Total_Energy_ev -2974.12541

PM7_Electronic_Energy_ev -22050.90853

PM7_Dipole_Debye 5.34606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.61

PM7_LUMO_Energy_ev -4.004

PM7_COSMO_Area_square_ang 328.54

PM7_COSMO_Volue_cubic_ang 377.08

PM7_Electron_Affinity_ev 4.004

PM7_Ionization_Energy_ev 11.61

PM7_Energy_Gap_ev 7.606

PM7_Global_Hardness_ev 3.803

PM7_Global_Softness_ev 0.2629503023928478

PM7_Chemical_Potential_ev -7.807

PM7_Electronigativity_ev 7.807

PM7_Back_Donation_Energy_ev -0.95075

PM7_Electrophilicity_ev 8.013311727583487

OPENEYE_Name (~{R})-[(2~{S})-7-hydroxytetralin-2-yl]-[(~{E})-3-iodoallyl]-propyl-ammonium

SMILES c1cc(cc2c1CCC(C2)[NH+](CC=CI)CCC)O

Canonical_SMILES CCC[N@@H+]([C@H]1CCc2c(C1)cc(cc2)O)C/C=C/I

InChI 1/C16H22INO/c1-2-9-18(10-3-8-17)15-6-4-13-5-7-16(19)12-14(13)11-15/h3,5,7-8,12,15,19H,2,4,6,9-11H2,1H3/p+1/fC16H23INO/h18H/q+1

InChI_3D 1S/C16H22INO/c1-2-9-18(10-3-8-17)15-6-4-13-5-7-16(19)12-14(13)11-15/h3,5,7-8,12,15,19H,2,4,6,9-11H2,1H3/p+1/b8-3+/t15-/m0/s1

AuxInfo 1/1/N:13,15,7,9,1,11,2,8,16,14,10,3,4,5,12,6,19,17,18/F:m/rA:42cCCCCCCCCCCCCCCCCN+OIHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;w7;s4;s5;s9;s10s11;;s7;s13;s15;s12s14s16;s6;s8;s1;s2;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s17;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;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;5.0118,2.3102,0;4.7563,4.5317,0;4.4142,3.592,0;4.0722,2.6523,0;-.8675,1.5032,0;7.0647,.6412,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;6.3345,2.2895,0;5.742,.662,0;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;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;-1.2998,1.2519,0;3.6023,2.8234,0;

Duplicates CHEMBL110239_s0_p7;CHEMBL120851_p7;CHEMBL433677_p7;CHEMBL1552249_p0_p7;CHEMBL1552249_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110239_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110239_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110239_s0_p7.sdf

Formula	C₁₆H₂₃INO
MW	372.27
InChIKey	RTMIJLQPWFKAFE-SMLFIBRLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	2.4931
PSA	24.67
MR	91.3817
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.5256
PM7_Total_Energy_ev	-2974.12541
PM7_Electronic_Energy_ev	-22050.90853
PM7_Dipole_Debye	5.34606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.61
PM7_LUMO_Energy_ev	-4.004
PM7_COSMO_Area_square_ang	328.54
PM7_COSMO_Volue_cubic_ang	377.08
PM7_Electron_Affinity_ev	4.004
PM7_Ionization_Energy_ev	11.61
PM7_Energy_Gap_ev	7.606
PM7_Global_Hardness_ev	3.803
PM7_Global_Softness_ev	0.2629503023928478
PM7_Chemical_Potential_ev	-7.807
PM7_Electronigativity_ev	7.807
PM7_Back_Donation_Energy_ev	-0.95075
PM7_Electrophilicity_ev	8.013311727583487
OPENEYE_Name	(~{R})-[(2~{S})-7-hydroxytetralin-2-yl]-[(~{E})-3-iodoallyl]-propyl-ammonium
SMILES	c1cc(cc2c1CCC(C2)[NH+](CC=CI)CCC)O
Canonical_SMILES	CCC[N@@H+]([C@H]1CCc2c(C1)cc(cc2)O)C/C=C/I
InChI	1/C16H22INO/c1-2-9-18(10-3-8-17)15-6-4-13-5-7-16(19)12-14(13)11-15/h3,5,7-8,12,15,19H,2,4,6,9-11H2,1H3/p+1/fC16H23INO/h18H/q+1
InChI_3D	1S/C16H22INO/c1-2-9-18(10-3-8-17)15-6-4-13-5-7-16(19)12-14(13)11-15/h3,5,7-8,12,15,19H,2,4,6,9-11H2,1H3/p+1/b8-3+/t15-/m0/s1
AuxInfo	1/1/N:13,15,7,9,1,11,2,8,16,14,10,3,4,5,12,6,19,17,18/F:m/rA:42cCCCCCCCCCCCCCCCCN+OIHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;w7;s4;s5;s9;s10s11;;s7;s13;s15;s12s14s16;s6;s8;s1;s2;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s17;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;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;5.0118,2.3102,0;4.7563,4.5317,0;4.4142,3.592,0;4.0722,2.6523,0;-.8675,1.5032,0;7.0647,.6412,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;6.3345,2.2895,0;5.742,.662,0;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;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;-1.2998,1.2519,0;3.6023,2.8234,0;
Duplicates	CHEMBL110239_s0_p7;CHEMBL120851_p7;CHEMBL433677_p7;CHEMBL1552249_p0_p7;CHEMBL1552249_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110239_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110239_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110239_s0_p7.sdf