CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110239_s0_p0 (11058)

Formula C₁₆H₂₂INO

MW 371.26

InChIKey RTMIJLQPWFKAFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.9102

PSA 23.47

MR 90.124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.41682

PM7_Total_Energy_ev -2966.83656

PM7_Electronic_Energy_ev -21696.81169

PM7_Dipole_Debye 2.13943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev 0.077

PM7_COSMO_Area_square_ang 326.89

PM7_COSMO_Volue_cubic_ang 373.32

PM7_Electron_Affinity_ev -0.077

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 8.87

PM7_Global_Hardness_ev 4.435

PM7_Global_Softness_ev 0.2254791431792559

PM7_Chemical_Potential_ev -4.358

PM7_Electronigativity_ev 4.358

PM7_Back_Donation_Energy_ev -1.10875

PM7_Electrophilicity_ev 2.141168432919955

OPENEYE_Name (3~{S})-3-[[(~{E})-3-iodoallyl]-propyl-amino]tetralin-6-ol

SMILES c1cc(cc2c1CCC(C2)N(CC=CI)CCC)O

Canonical_SMILES CCCN([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

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/b8-3+/t15-/m0/s1

AuxInfo 1/0/N:13,15,7,9,1,11,2,8,16,14,10,3,4,5,12,6,19,17,18/rA:41cCCCCCCCCCCCCCCCCNOIHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.7867,4.1845,0;3.1288,5.1242,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;7.0266,3.1731,0;3.4294,3.4184,0;6.0418,2.9995,0;5.057,2.8259,0;4.0722,2.6523,0;-.8675,1.5032,0;2.486,5.8903,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2943,4.0977,0;3.6212,5.211,0;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;6.9398,3.6655,0;7.1134,2.6806,0;7.519,3.2598,0;3.8125,3.7398,0;3.0464,3.097,0;6.1286,2.5071,0;5.955,3.4919,0;5.1438,2.3335,0;4.9702,3.3183,0;-1.2998,1.2519,0;

Duplicates CHEMBL110239_s0_p0;CHEMBL120851_p0;CHEMBL433677_p0;CHEMBL1552249_p0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110239_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110239_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110239_s0_p0.sdf

Formula	C₁₆H₂₂INO
MW	371.26
InChIKey	RTMIJLQPWFKAFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.9102
PSA	23.47
MR	90.124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.41682
PM7_Total_Energy_ev	-2966.83656
PM7_Electronic_Energy_ev	-21696.81169
PM7_Dipole_Debye	2.13943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	0.077
PM7_COSMO_Area_square_ang	326.89
PM7_COSMO_Volue_cubic_ang	373.32
PM7_Electron_Affinity_ev	-0.077
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	8.87
PM7_Global_Hardness_ev	4.435
PM7_Global_Softness_ev	0.2254791431792559
PM7_Chemical_Potential_ev	-4.358
PM7_Electronigativity_ev	4.358
PM7_Back_Donation_Energy_ev	-1.10875
PM7_Electrophilicity_ev	2.141168432919955
OPENEYE_Name	(3~{S})-3-[[(~{E})-3-iodoallyl]-propyl-amino]tetralin-6-ol
SMILES	c1cc(cc2c1CCC(C2)N(CC=CI)CCC)O
Canonical_SMILES	CCCN([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
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/b8-3+/t15-/m0/s1
AuxInfo	1/0/N:13,15,7,9,1,11,2,8,16,14,10,3,4,5,12,6,19,17,18/rA:41cCCCCCCCCCCCCCCCCNOIHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;2.7867,4.1845,0;3.1288,5.1242,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;7.0266,3.1731,0;3.4294,3.4184,0;6.0418,2.9995,0;5.057,2.8259,0;4.0722,2.6523,0;-.8675,1.5032,0;2.486,5.8903,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2943,4.0977,0;3.6212,5.211,0;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;6.9398,3.6655,0;7.1134,2.6806,0;7.519,3.2598,0;3.8125,3.7398,0;3.0464,3.097,0;6.1286,2.5071,0;5.955,3.4919,0;5.1438,2.3335,0;4.9702,3.3183,0;-1.2998,1.2519,0;
Duplicates	CHEMBL110239_s0_p0;CHEMBL120851_p0;CHEMBL433677_p0;CHEMBL1552249_p0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110239_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110239_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110239_s0_p0.sdf