CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112096 (13233)

Formula C₂₁H₂₁N₃O₂

MW 347.42

InChIKey DPCPGZUYFHEOOS-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 5.06368

PSA 67.17

MR 103.566

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.93011

PM7_Total_Energy_ev -4009.98731

PM7_Electronic_Energy_ev -32619.65935

PM7_Dipole_Debye 6.00278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -1.506

PM7_COSMO_Area_square_ang 365.27

PM7_COSMO_Volue_cubic_ang 430.29

PM7_Electron_Affinity_ev 1.506

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 7.105

PM7_Global_Hardness_ev 3.5525

PM7_Global_Softness_ev 0.28149190710767064

PM7_Chemical_Potential_ev -5.0585

PM7_Electronigativity_ev 5.0585

PM7_Back_Donation_Energy_ev -0.888125

PM7_Electrophilicity_ev 3.6014668895144264

OPENEYE_Name 4-(2-isopropylanilino)-6,7-dimethoxy-quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccccc3C(C)C)OC)OC

Canonical_SMILES N#Cc1cnc2c(c1Nc1ccccc1C(C)C)cc(c(c2)OC)OC

InChI 1/C21H21N3O2/c1-13(2)15-7-5-6-8-17(15)24-21-14(11-22)12-23-18-10-20(26-4)19(25-3)9-16(18)21/h5-10,12-13H,1-4H3,(H,23,24)/f/h24H

InChI_3D 1S/C21H21N3O2/c1-13(2)15-7-5-6-8-17(15)24-21-14(11-22)12-23-18-10-20(26-4)19(25-3)9-16(18)21/h5-10,12-13H,1-4H3,(H,23,24)

AuxInfo 1/1/N:17,18,19,20,2,3,4,5,6,7,1,8,21,9,11,10,13,12,15,16,14,22,23,24,25,26/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;s1s8;d6;d4;d7s10;d5s11;d9s10;s6;s7d15;;;;;s11s17s18;t1;d8s12;s13s14;s15s19;s16s20;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s24;/rC:4.3437,-.5122,0;5.8402,-4.1536,0;5.8487,-3.1536,0;4.9728,-4.6513,0;4.981,-2.6462,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;4.1051,-4.1439,0;1.7414,1.0089,0;4.1048,-3.1387,0;2.6039,-.5053,0;;0,1.0089,0;3.7355,-5.5089,0;2.3704,-5.1393,0;-.8638,-1.5013,0;-.8705,2.5063,0;3.2378,-4.6416,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;6.2718,-4.406,0;6.2834,-2.9067,0;4.9708,-5.1513,0;4.9852,-2.1462,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;3.3018,-5.7578,0;4.1692,-5.2601,0;3.9844,-5.9426,0;2.6193,-5.573,0;1.9368,-5.3882,0;2.1216,-4.7056,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.9889,-4.2079,0;2.1597,-2.5029,0;

Duplicates CHEMBL112096

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112096.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112096.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112096.sdf

Formula	C₂₁H₂₁N₃O₂
MW	347.42
InChIKey	DPCPGZUYFHEOOS-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	5.06368
PSA	67.17
MR	103.566
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.93011
PM7_Total_Energy_ev	-4009.98731
PM7_Electronic_Energy_ev	-32619.65935
PM7_Dipole_Debye	6.00278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-1.506
PM7_COSMO_Area_square_ang	365.27
PM7_COSMO_Volue_cubic_ang	430.29
PM7_Electron_Affinity_ev	1.506
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	7.105
PM7_Global_Hardness_ev	3.5525
PM7_Global_Softness_ev	0.28149190710767064
PM7_Chemical_Potential_ev	-5.0585
PM7_Electronigativity_ev	5.0585
PM7_Back_Donation_Energy_ev	-0.888125
PM7_Electrophilicity_ev	3.6014668895144264
OPENEYE_Name	4-(2-isopropylanilino)-6,7-dimethoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccccc3C(C)C)OC)OC
Canonical_SMILES	N#Cc1cnc2c(c1Nc1ccccc1C(C)C)cc(c(c2)OC)OC
InChI	1/C21H21N3O2/c1-13(2)15-7-5-6-8-17(15)24-21-14(11-22)12-23-18-10-20(26-4)19(25-3)9-16(18)21/h5-10,12-13H,1-4H3,(H,23,24)/f/h24H
InChI_3D	1S/C21H21N3O2/c1-13(2)15-7-5-6-8-17(15)24-21-14(11-22)12-23-18-10-20(26-4)19(25-3)9-16(18)21/h5-10,12-13H,1-4H3,(H,23,24)
AuxInfo	1/1/N:17,18,19,20,2,3,4,5,6,7,1,8,21,9,11,10,13,12,15,16,14,22,23,24,25,26/E:(1,2)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;s1s8;d6;d4;d7s10;d5s11;d9s10;s6;s7d15;;;;;s11s17s18;t1;d8s12;s13s14;s15s19;s16s20;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s24;/rC:4.3437,-.5122,0;5.8402,-4.1536,0;5.8487,-3.1536,0;4.9728,-4.6513,0;4.981,-2.6462,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;4.1051,-4.1439,0;1.7414,1.0089,0;4.1048,-3.1387,0;2.6039,-.5053,0;;0,1.0089,0;3.7355,-5.5089,0;2.3704,-5.1393,0;-.8638,-1.5013,0;-.8705,2.5063,0;3.2378,-4.6416,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;6.2718,-4.406,0;6.2834,-2.9067,0;4.9708,-5.1513,0;4.9852,-2.1462,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;3.3018,-5.7578,0;4.1692,-5.2601,0;3.9844,-5.9426,0;2.6193,-5.573,0;1.9368,-5.3882,0;2.1216,-4.7056,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.9889,-4.2079,0;2.1597,-2.5029,0;
Duplicates	CHEMBL112096
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112096.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112096.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112096.sdf