CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192055_t1 (2534414)

Formula C₁₇H₁₄N₄O

MW 290.32

InChIKey UZWGYJKQVDCXJY-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 39

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 2.22

logP 2.67328

PSA 74.47

MR 84.0737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.72902

PM7_Total_Energy_ev -3315.05739

PM7_Electronic_Energy_ev -23201.53103

PM7_Dipole_Debye 9.78991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -1.284

PM7_COSMO_Area_square_ang 319.76

PM7_COSMO_Volue_cubic_ang 350.27

PM7_Electron_Affinity_ev 1.284

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -5.279

PM7_Electronigativity_ev 5.279

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 3.4878399249061327

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

SMILES C(#N)c1cn(c2c1cc(cc2)c3nccc(=O)[nH]3)CC4CC4

Canonical_SMILES N#Cc1cn(c2c1cc(cc2)c1nccc(=O)[nH]1)CC1CC1

InChI 1/C17H14N4O/c18-8-13-10-21(9-11-1-2-11)15-4-3-12(7-14(13)15)17-19-6-5-16(22)20-17/h3-7,10-11H,1-2,9H2,(H,19,20,22)/f/h20H

InChI_3D 1S/C17H14N4O/c18-8-13-10-21(9-11-1-2-11)15-4-3-12(7-14(13)15)17-19-6-5-16(22)20-17/h3-7,10-11H,1-2,9H2,(H,19,20,22)

AuxInfo 1/1/N:14,15,2,3,4,6,5,1,17,7,16,10,8,9,11,12,13,18,19,20,21,22/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:;d2;;;d4;;s1d7;s5s8;s2d5;s3d9;s4;s10;;s14;s14s15;s16;t1;s6d13;s12s13;s7s11s17;d12;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;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;4.5358,3.7936,0;4.1615,4.7209,0;3.5436,3.9323,0;3.0028,2.268,0;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;5.0249,3.8976,0;4.5534,3.2939,0;3.8274,5.0929,0;4.5857,4.9856,0;3.1023,4.1674,0;3.4783,2.1135,0;2.5273,2.4225,0;-1.7371,.5025,0;

Duplicates CHEMBL5192055_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192055_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192055_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192055_t1.sdf

Formula	C₁₇H₁₄N₄O
MW	290.32
InChIKey	UZWGYJKQVDCXJY-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	39
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	2.22
logP	2.67328
PSA	74.47
MR	84.0737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.72902
PM7_Total_Energy_ev	-3315.05739
PM7_Electronic_Energy_ev	-23201.53103
PM7_Dipole_Debye	9.78991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-1.284
PM7_COSMO_Area_square_ang	319.76
PM7_COSMO_Volue_cubic_ang	350.27
PM7_Electron_Affinity_ev	1.284
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-5.279
PM7_Electronigativity_ev	5.279
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	3.4878399249061327
OPENEYE_Name	1-(cyclopropylmethyl)-5-(6-oxo-1~{H}-pyrimidin-2-yl)indole-3-carbonitrile
SMILES	C(#N)c1cn(c2c1cc(cc2)c3nccc(=O)[nH]3)CC4CC4
Canonical_SMILES	N#Cc1cn(c2c1cc(cc2)c1nccc(=O)[nH]1)CC1CC1
InChI	1/C17H14N4O/c18-8-13-10-21(9-11-1-2-11)15-4-3-12(7-14(13)15)17-19-6-5-16(22)20-17/h3-7,10-11H,1-2,9H2,(H,19,20,22)/f/h20H
InChI_3D	1S/C17H14N4O/c18-8-13-10-21(9-11-1-2-11)15-4-3-12(7-14(13)15)17-19-6-5-16(22)20-17/h3-7,10-11H,1-2,9H2,(H,19,20,22)
AuxInfo	1/1/N:14,15,2,3,4,6,5,1,17,7,16,10,8,9,11,12,13,18,19,20,21,22/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:;d2;;;d4;;s1d7;s5s8;s2d5;s3d9;s4;s10;;s14;s14s15;s16;t1;s6d13;s12s13;s7s11s17;d12;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;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;4.5358,3.7936,0;4.1615,4.7209,0;3.5436,3.9323,0;3.0028,2.268,0;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;5.0249,3.8976,0;4.5534,3.2939,0;3.8274,5.0929,0;4.5857,4.9856,0;3.1023,4.1674,0;3.4783,2.1135,0;2.5273,2.4225,0;-1.7371,.5025,0;
Duplicates	CHEMBL5192055_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192055_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192055_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192055_t1.sdf