CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108324_s0_p0 (8881)

Formula C₁₇H₂₄INO

MW 385.29

InChIKey NBAJLSFGMWTKML-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 4.2132

PSA 12.47

MR 94.593

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.71448

PM7_Total_Energy_ev -3116.26673

PM7_Electronic_Energy_ev -23904.87459

PM7_Dipole_Debye 3.3186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev 0.299

PM7_COSMO_Area_square_ang 344.81

PM7_COSMO_Volue_cubic_ang 396.84

PM7_Electron_Affinity_ev -0.299

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.996

PM7_Global_Hardness_ev 4.498

PM7_Global_Softness_ev 0.2223210315695865

PM7_Chemical_Potential_ev -4.199

PM7_Electronigativity_ev 4.199

PM7_Back_Donation_Energy_ev -1.1245

PM7_Electrophilicity_ev 1.9599378612716762

OPENEYE_Name (2~{S})-~{N}-[(~{E})-3-iodoallyl]-8-methoxy-~{N}-propyl-tetralin-2-amine

SMILES c1cc2c(c(c1)OC)CC(CC2)N(CC=CI)CCC

Canonical_SMILES I/C=C/CN([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

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/b10-5+/t15-/m0/s1

AuxInfo 1/0/N:13,14,16,1,7,2,3,9,11,8,17,15,10,4,12,5,6,20,18,19/rA:44cCCCCCCCCCCCCCCCCCNOIHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;6.0418,2.9995,0;6.3839,3.9391,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;2.144,4.9506,0;.0019,3.0135,0;5.057,2.8259,0;2.7867,4.1845,0;3.4294,3.4184,0;4.0722,2.6523,0;.8679,2.5135,0;7.3687,4.1127,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;6.3632,2.6164,0;6.0625,4.3222,0;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;2.527,5.272,0;1.7609,4.6292,0;1.8226,5.3336,0;.2519,3.4465,0;-.2481,2.5805,0;-.4311,3.2635,0;4.9702,3.3183,0;5.1438,2.3335,0;2.4036,3.8631,0;3.1697,4.5059,0;3.0464,3.097,0;3.8125,3.7398,0;

Duplicates CHEMBL108324_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108324_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108324_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108324_s0_p0.sdf

Formula	C₁₇H₂₄INO
MW	385.29
InChIKey	NBAJLSFGMWTKML-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	4.2132
PSA	12.47
MR	94.593
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.71448
PM7_Total_Energy_ev	-3116.26673
PM7_Electronic_Energy_ev	-23904.87459
PM7_Dipole_Debye	3.3186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	0.299
PM7_COSMO_Area_square_ang	344.81
PM7_COSMO_Volue_cubic_ang	396.84
PM7_Electron_Affinity_ev	-0.299
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.996
PM7_Global_Hardness_ev	4.498
PM7_Global_Softness_ev	0.2223210315695865
PM7_Chemical_Potential_ev	-4.199
PM7_Electronigativity_ev	4.199
PM7_Back_Donation_Energy_ev	-1.1245
PM7_Electrophilicity_ev	1.9599378612716762
OPENEYE_Name	(2~{S})-~{N}-[(~{E})-3-iodoallyl]-8-methoxy-~{N}-propyl-tetralin-2-amine
SMILES	c1cc2c(c(c1)OC)CC(CC2)N(CC=CI)CCC
Canonical_SMILES	I/C=C/CN([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
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/b10-5+/t15-/m0/s1
AuxInfo	1/0/N:13,14,16,1,7,2,3,9,11,8,17,15,10,4,12,5,6,20,18,19/rA:44cCCCCCCCCCCCCCCCCCNOIHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;.8679,-.4978,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;6.0418,2.9995,0;6.3839,3.9391,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;2.144,4.9506,0;.0019,3.0135,0;5.057,2.8259,0;2.7867,4.1845,0;3.4294,3.4184,0;4.0722,2.6523,0;.8679,2.5135,0;7.3687,4.1127,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;6.3632,2.6164,0;6.0625,4.3222,0;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;2.527,5.272,0;1.7609,4.6292,0;1.8226,5.3336,0;.2519,3.4465,0;-.2481,2.5805,0;-.4311,3.2635,0;4.9702,3.3183,0;5.1438,2.3335,0;2.4036,3.8631,0;3.1697,4.5059,0;3.0464,3.097,0;3.8125,3.7398,0;
Duplicates	CHEMBL108324_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108324_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108324_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108324_s0_p0.sdf