CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111772_s0 (12857)

Formula C₁₅H₁₈N₂O₂

MW 258.32

InChIKey WQUIRXBWULVJMQ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.06958

PSA 73.12

MR 71.7205

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.93376

PM7_Total_Energy_ev -3048.85244

PM7_Electronic_Energy_ev -21868.24039

PM7_Dipole_Debye 5.36926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.869

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 285.29

PM7_COSMO_Volue_cubic_ang 328.82

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 9.869

PM7_Energy_Gap_ev 9.085

PM7_Global_Hardness_ev 4.5425

PM7_Global_Softness_ev 0.2201430930104568

PM7_Chemical_Potential_ev -5.3265

PM7_Electronigativity_ev 5.3265

PM7_Back_Donation_Energy_ev -1.135625

PM7_Electrophilicity_ev 3.1229061364887176

OPENEYE_Name ~{N}-[(1~{R},2~{R})-7-cyano-2-hydroxy-3,3-dimethyl-tetralin-1-yl]acetamide

SMILES C(#N)c1ccc2c(c1)C(C(C(C2)(C)C)O)NC(=O)C

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](NC(=O)C)[C@@H](C(C2)(C)C)O

InChI 1/C15H18N2O2/c1-9(18)17-13-12-6-10(8-16)4-5-11(12)7-15(2,3)14(13)19/h4-6,13-14,19H,7H2,1-3H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H18N2O2/c1-9(18)17-13-12-6-10(8-16)4-5-11(12)7-15(2,3)14(13)19/h4-6,13-14,19H,7H2,1-3H3,(H,17,18)/t13-,14+/m1/s1

AuxInfo 1/1/N:13,14,15,2,3,4,9,1,8,5,6,7,10,11,12,16,17,18,19/E:(2,3)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;s6;s7;s10;s9s11;s8;s12;s12;t1;s8s10;d8;s11;s2;s3;s4;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s19;/rC:-.8653,-.5012,0;0,1.0057,0;.8679,1.5135,0;.8679,-.4978,0;;1.7358,1.0057,0;1.7371,0,0;2.9036,-2.2048,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;3.5459,-2.9712,0;4.0722,2.6523,0;5.1971,.7051,0;-1.7306,-1.0025,0;3.2461,-1.2653,0;1.9187,-2.3779,0;4.4595,.1762,0;-.4337,1.2544,0;.8679,2.0135,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;2.2825,-.882,0;3.6455,-.4677,0;3.9291,-2.6501,0;3.8671,-3.3544,0;3.1627,-3.2924,0;4.542,2.4813,0;3.6023,2.8234,0;4.2432,3.1222,0;5.2836,1.1975,0;5.1106,.2126,0;5.6896,.6185,0;3.7386,-1.1788,0;4.7811,-.2067,0;

Duplicates CHEMBL111772_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111772_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111772_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111772_s0.sdf

Formula	C₁₅H₁₈N₂O₂
MW	258.32
InChIKey	WQUIRXBWULVJMQ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.06958
PSA	73.12
MR	71.7205
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.93376
PM7_Total_Energy_ev	-3048.85244
PM7_Electronic_Energy_ev	-21868.24039
PM7_Dipole_Debye	5.36926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.869
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	285.29
PM7_COSMO_Volue_cubic_ang	328.82
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	9.869
PM7_Energy_Gap_ev	9.085
PM7_Global_Hardness_ev	4.5425
PM7_Global_Softness_ev	0.2201430930104568
PM7_Chemical_Potential_ev	-5.3265
PM7_Electronigativity_ev	5.3265
PM7_Back_Donation_Energy_ev	-1.135625
PM7_Electrophilicity_ev	3.1229061364887176
OPENEYE_Name	~{N}-[(1~{R},2~{R})-7-cyano-2-hydroxy-3,3-dimethyl-tetralin-1-yl]acetamide
SMILES	C(#N)c1ccc2c(c1)C(C(C(C2)(C)C)O)NC(=O)C
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](NC(=O)C)[C@@H](C(C2)(C)C)O
InChI	1/C15H18N2O2/c1-9(18)17-13-12-6-10(8-16)4-5-11(12)7-15(2,3)14(13)19/h4-6,13-14,19H,7H2,1-3H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H18N2O2/c1-9(18)17-13-12-6-10(8-16)4-5-11(12)7-15(2,3)14(13)19/h4-6,13-14,19H,7H2,1-3H3,(H,17,18)/t13-,14+/m1/s1
AuxInfo	1/1/N:13,14,15,2,3,4,9,1,8,5,6,7,10,11,12,16,17,18,19/E:(2,3)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;s6;s7;s10;s9s11;s8;s12;s12;t1;s8s10;d8;s11;s2;s3;s4;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s19;/rC:-.8653,-.5012,0;0,1.0057,0;.8679,1.5135,0;.8679,-.4978,0;;1.7358,1.0057,0;1.7371,0,0;2.9036,-2.2048,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;3.5459,-2.9712,0;4.0722,2.6523,0;5.1971,.7051,0;-1.7306,-1.0025,0;3.2461,-1.2653,0;1.9187,-2.3779,0;4.4595,.1762,0;-.4337,1.2544,0;.8679,2.0135,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;2.2825,-.882,0;3.6455,-.4677,0;3.9291,-2.6501,0;3.8671,-3.3544,0;3.1627,-3.2924,0;4.542,2.4813,0;3.6023,2.8234,0;4.2432,3.1222,0;5.2836,1.1975,0;5.1106,.2126,0;5.6896,.6185,0;3.7386,-1.1788,0;4.7811,-.2067,0;
Duplicates	CHEMBL111772_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111772_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111772_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111772_s0.sdf