CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186503_t1 (2528357)

Formula C₁₇H₁₆N₄O

MW 292.34

InChIKey GBVVUZHFIFWMGO-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 2.91928

PSA 74.47

MR 86.1877

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.29504

PM7_Total_Energy_ev -3343.27145

PM7_Electronic_Energy_ev -23900.90114

PM7_Dipole_Debye 10.00731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev -1.277

PM7_COSMO_Area_square_ang 323.46

PM7_COSMO_Volue_cubic_ang 359.25

PM7_Electron_Affinity_ev 1.277

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -5.2615

PM7_Electronigativity_ev 5.2615

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 3.4738840820680137

OPENEYE_Name 1-isobutyl-5-(6-oxo-1~{H}-pyrimidin-2-yl)indole-3-carbonitrile

SMILES C(#N)c1cn(c2c1cc(cc2)c3nccc(=O)[nH]3)CC(C)C

Canonical_SMILES N#Cc1cn(c2c1cc(cc2)c1nccc(=O)[nH]1)CC(C)C

InChI 1/C17H16N4O/c1-11(2)9-21-10-13(8-18)14-7-12(3-4-15(14)21)17-19-6-5-16(22)20-17/h3-7,10-11H,9H2,1-2H3,(H,19,20,22)/f/h20H

InChI_3D 1S/C17H16N4O/c1-11(2)9-21-10-13(8-18)14-7-12(3-4-15(14)21)17-19-6-5-16(22)20-17/h3-7,10-11H,9H2,1-2H3,(H,19,20,22)

AuxInfo 1/1/N:14,15,2,3,4,6,5,1,16,7,17,10,8,9,11,12,13,18,19,20,21,22/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:;d2;;;d4;;s1d7;s5s8;s2d5;s3d9;s4;s10;;;;s14s15s16;t1;s6d13;s12s13;s7s11s16;d12;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;/rC:3.0028,-1.2636,0;0,1.0058,0;.868,1.5138,0;-2.5957,-1.5139,0;.868,-.4978,0;-1.7262,-2.0077,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;;1.736,1.0058,0;-2.6001,-.5088,0;-.8653,-.5013,0;2.3608,3.528,0;3.6208,4.1701,0;3.0028,2.268,0;3.3118,3.219,0;3.3117,-2.2146,0;-.8609,-1.5063,0;-1.7349,.0025,0;2.6938,1.3169,0;-3.4697,-.015,0;-.4337,1.2545,0;.868,2.0138,0;-3.0273,-1.7663,0;.8677,-.9978,0;-1.724,-2.5077,0;3.7858,.5023,0;2.2062,3.0525,0;2.5153,4.0036,0;1.8852,3.6825,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7873,3.0645,0;-1.7371,.5025,0;

Duplicates CHEMBL5186503_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186503_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186503_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186503_t1.sdf

Formula	C₁₇H₁₆N₄O
MW	292.34
InChIKey	GBVVUZHFIFWMGO-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	2.91928
PSA	74.47
MR	86.1877
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.29504
PM7_Total_Energy_ev	-3343.27145
PM7_Electronic_Energy_ev	-23900.90114
PM7_Dipole_Debye	10.00731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	-1.277
PM7_COSMO_Area_square_ang	323.46
PM7_COSMO_Volue_cubic_ang	359.25
PM7_Electron_Affinity_ev	1.277
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-5.2615
PM7_Electronigativity_ev	5.2615
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	3.4738840820680137
OPENEYE_Name	1-isobutyl-5-(6-oxo-1~{H}-pyrimidin-2-yl)indole-3-carbonitrile
SMILES	C(#N)c1cn(c2c1cc(cc2)c3nccc(=O)[nH]3)CC(C)C
Canonical_SMILES	N#Cc1cn(c2c1cc(cc2)c1nccc(=O)[nH]1)CC(C)C
InChI	1/C17H16N4O/c1-11(2)9-21-10-13(8-18)14-7-12(3-4-15(14)21)17-19-6-5-16(22)20-17/h3-7,10-11H,9H2,1-2H3,(H,19,20,22)/f/h20H
InChI_3D	1S/C17H16N4O/c1-11(2)9-21-10-13(8-18)14-7-12(3-4-15(14)21)17-19-6-5-16(22)20-17/h3-7,10-11H,9H2,1-2H3,(H,19,20,22)
AuxInfo	1/1/N:14,15,2,3,4,6,5,1,16,7,17,10,8,9,11,12,13,18,19,20,21,22/E:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:;d2;;;d4;;s1d7;s5s8;s2d5;s3d9;s4;s10;;;;s14s15s16;t1;s6d13;s12s13;s7s11s16;d12;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s20;/rC:3.0028,-1.2636,0;0,1.0058,0;.868,1.5138,0;-2.5957,-1.5139,0;.868,-.4978,0;-1.7262,-2.0077,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;;1.736,1.0058,0;-2.6001,-.5088,0;-.8653,-.5013,0;2.3608,3.528,0;3.6208,4.1701,0;3.0028,2.268,0;3.3118,3.219,0;3.3117,-2.2146,0;-.8609,-1.5063,0;-1.7349,.0025,0;2.6938,1.3169,0;-3.4697,-.015,0;-.4337,1.2545,0;.868,2.0138,0;-3.0273,-1.7663,0;.8677,-.9978,0;-1.724,-2.5077,0;3.7858,.5023,0;2.2062,3.0525,0;2.5153,4.0036,0;1.8852,3.6825,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7753,4.6456,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7873,3.0645,0;-1.7371,.5025,0;
Duplicates	CHEMBL5186503_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186503_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186503_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186503_t1.sdf