CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185642 (2527441)

Formula C₁₈H₁₆N₂O₂

MW 292.34

InChIKey KAOPXCMAXSVSMC-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.5008

PSA 57.37

MR 85.5074

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.36054

PM7_Total_Energy_ev -3387.76371

PM7_Electronic_Energy_ev -24946.31108

PM7_Dipole_Debye 1.67508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 304.76

PM7_COSMO_Volue_cubic_ang 345.44

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 2.4007949485783424

OPENEYE_Name 4-(1,3-benzodioxol-5-yl)-3-ethynyl-5,6,7,8-tetrahydroquinolin-2-amine

SMILES C#Cc1c(c2c(nc1N)CCCC2)c3ccc4c(c3)OCO4

Canonical_SMILES C#Cc1c(N)nc2c(c1c1ccc3c(c1)OCO3)CCCC2

InChI 1/C18H16N2O2/c1-2-12-17(11-7-8-15-16(9-11)22-10-21-15)13-5-3-4-6-14(13)20-18(12)19/h1,7-9H,3-6,10H2,(H2,19,20)/f/h19H2

InChI_3D 1S/C18H16N2O2/c1-2-12-17(11-7-8-15-16(9-11)22-10-21-15)13-5-3-4-6-14(13)20-18(12)19/h1,7-9H,3-6,10H2,(H2,19,20)

AuxInfo 1/1/N:1,2,16,17,14,15,3,4,5,18,7,6,9,12,10,11,8,13,20,19,21,22/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:t1;;d3;;s2;s3d5;d6s7;s8;s4;s5d10;d9;s6;s9;s12;s14;s15s16;;s12d13;s13;s10s18;s11s18;s1;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;/rC:5.2069,-1.017,0;4.3437,-.5122,0;3.4617,-2.7642,0;3.4605,-3.7699,0;1.7255,-2.752,0;3.4805,-.0073,0;2.5941,-2.2553,0;2.6039,-.5053,0;1.7371,0,0;2.5832,-4.2616,0;1.7146,-3.7519,0;1.7414,1.0089,0;3.4848,1.0014,0;.8707,-.4993,0;.8707,1.5185,0;;0,1.0089,0;1.3646,-5.3435,0;2.6125,1.5125,0;4.3535,1.4968,0;2.3668,-5.2451,0;.9614,-4.4205,0;5.6385,-1.2694,0;3.8957,-2.516,0;3.8918,-4.0229,0;1.2943,-2.4987,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.4652,-5.8332,0;.888,-5.4947,0;4.3561,1.9968,0;4.7852,1.2445,0;

Duplicates CHEMBL5185642

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185642.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185642.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185642.sdf

Formula	C₁₈H₁₆N₂O₂
MW	292.34
InChIKey	KAOPXCMAXSVSMC-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.5008
PSA	57.37
MR	85.5074
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.36054
PM7_Total_Energy_ev	-3387.76371
PM7_Electronic_Energy_ev	-24946.31108
PM7_Dipole_Debye	1.67508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	304.76
PM7_COSMO_Volue_cubic_ang	345.44
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	2.4007949485783424
OPENEYE_Name	4-(1,3-benzodioxol-5-yl)-3-ethynyl-5,6,7,8-tetrahydroquinolin-2-amine
SMILES	C#Cc1c(c2c(nc1N)CCCC2)c3ccc4c(c3)OCO4
Canonical_SMILES	C#Cc1c(N)nc2c(c1c1ccc3c(c1)OCO3)CCCC2
InChI	1/C18H16N2O2/c1-2-12-17(11-7-8-15-16(9-11)22-10-21-15)13-5-3-4-6-14(13)20-18(12)19/h1,7-9H,3-6,10H2,(H2,19,20)/f/h19H2
InChI_3D	1S/C18H16N2O2/c1-2-12-17(11-7-8-15-16(9-11)22-10-21-15)13-5-3-4-6-14(13)20-18(12)19/h1,7-9H,3-6,10H2,(H2,19,20)
AuxInfo	1/1/N:1,2,16,17,14,15,3,4,5,18,7,6,9,12,10,11,8,13,20,19,21,22/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:t1;;d3;;s2;s3d5;d6s7;s8;s4;s5d10;d9;s6;s9;s12;s14;s15s16;;s12d13;s13;s10s18;s11s18;s1;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;/rC:5.2069,-1.017,0;4.3437,-.5122,0;3.4617,-2.7642,0;3.4605,-3.7699,0;1.7255,-2.752,0;3.4805,-.0073,0;2.5941,-2.2553,0;2.6039,-.5053,0;1.7371,0,0;2.5832,-4.2616,0;1.7146,-3.7519,0;1.7414,1.0089,0;3.4848,1.0014,0;.8707,-.4993,0;.8707,1.5185,0;;0,1.0089,0;1.3646,-5.3435,0;2.6125,1.5125,0;4.3535,1.4968,0;2.3668,-5.2451,0;.9614,-4.4205,0;5.6385,-1.2694,0;3.8957,-2.516,0;3.8918,-4.0229,0;1.2943,-2.4987,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.4652,-5.8332,0;.888,-5.4947,0;4.3561,1.9968,0;4.7852,1.2445,0;
Duplicates	CHEMBL5185642
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185642.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185642.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185642.sdf