CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100988_s0 (1045)

Formula C₁₇H₁₇NO

MW 251.33

InChIKey AAJYISNLLSSDHA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

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 3.34

logP 3.3648

PSA 29.1

MR 76.3912

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.60476

PM7_Total_Energy_ev -2799.32966

PM7_Electronic_Energy_ev -19251.70038

PM7_Dipole_Debye 3.98977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 291.05

PM7_COSMO_Volue_cubic_ang 316.17

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 2.668666064574396

OPENEYE_Name ~{N}-[(2~{R})-tetralin-2-yl]benzamide

SMILES c1ccc(cc1)C(=O)NC2Cc3ccccc3CC2

Canonical_SMILES O=C(c1ccccc1)N[C@@H]1CCc2c(C1)cccc2

InChI 1/C17H17NO/c19-17(14-7-2-1-3-8-14)18-16-11-10-13-6-4-5-9-15(13)12-16/h1-9,16H,10-12H2,(H,18,19)/f/h18H

InChI_3D 1S/C17H17NO/c19-17(14-7-2-1-3-8-14)18-16-11-10-13-6-4-5-9-15(13)12-16/h1-9,16H,10-12H2,(H,18,19)/t16-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,14,16,15,11,10,12,17,13,18,19/E:(2,3)(7,8)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11;s12;s14;s15s16;s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;/rC:6.0868,5.6547,0;5.1014,5.4839,0;6.7318,4.8904,0;;0,1.0057,0;4.7576,4.5394,0;6.3879,3.9459,0;.8679,-.4978,0;.8679,1.5135,0;5.3991,3.7656,0;1.7371,0,0;1.7358,1.0057,0;5.057,2.8259,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.0722,2.6523,0;5.6997,2.0598,0;6.2578,6.1245,0;4.7806,5.8675,0;7.2241,4.9779,0;-.4327,-.2506,0;-.4337,1.2544,0;4.2649,4.4541,0;6.7104,3.5638,0;.8677,-.9978,0;.8679,2.0135,0;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;3.7508,3.0354,0;

Duplicates CHEMBL100988_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100988_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100988_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100988_s0.sdf

Formula	C₁₇H₁₇NO
MW	251.33
InChIKey	AAJYISNLLSSDHA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
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	3.34
logP	3.3648
PSA	29.1
MR	76.3912
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.60476
PM7_Total_Energy_ev	-2799.32966
PM7_Electronic_Energy_ev	-19251.70038
PM7_Dipole_Debye	3.98977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	291.05
PM7_COSMO_Volue_cubic_ang	316.17
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	2.668666064574396
OPENEYE_Name	~{N}-[(2~{R})-tetralin-2-yl]benzamide
SMILES	c1ccc(cc1)C(=O)NC2Cc3ccccc3CC2
Canonical_SMILES	O=C(c1ccccc1)N[C@@H]1CCc2c(C1)cccc2
InChI	1/C17H17NO/c19-17(14-7-2-1-3-8-14)18-16-11-10-13-6-4-5-9-15(13)12-16/h1-9,16H,10-12H2,(H,18,19)/f/h18H
InChI_3D	1S/C17H17NO/c19-17(14-7-2-1-3-8-14)18-16-11-10-13-6-4-5-9-15(13)12-16/h1-9,16H,10-12H2,(H,18,19)/t16-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,14,16,15,11,10,12,17,13,18,19/E:(2,3)(7,8)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11;s12;s14;s15s16;s13s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;/rC:6.0868,5.6547,0;5.1014,5.4839,0;6.7318,4.8904,0;;0,1.0057,0;4.7576,4.5394,0;6.3879,3.9459,0;.8679,-.4978,0;.8679,1.5135,0;5.3991,3.7656,0;1.7371,0,0;1.7358,1.0057,0;5.057,2.8259,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.0722,2.6523,0;5.6997,2.0598,0;6.2578,6.1245,0;4.7806,5.8675,0;7.2241,4.9779,0;-.4327,-.2506,0;-.4337,1.2544,0;4.2649,4.4541,0;6.7104,3.5638,0;.8677,-.9978,0;.8679,2.0135,0;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;3.7508,3.0354,0;
Duplicates	CHEMBL100988_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100988_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100988_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100988_s0.sdf