CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190168 (2532340)

Formula C₁₈H₁₅N₅O₂

MW 333.35

InChIKey BSXYOAABUMJNIO-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 2.33158

PSA 103.57

MR 92.8519

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.83659

PM7_Total_Energy_ev -3932.94585

PM7_Electronic_Energy_ev -28246.39362

PM7_Dipole_Debye 11.90847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 356.47

PM7_COSMO_Volue_cubic_ang 391.22

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 7.235

PM7_Global_Hardness_ev 3.6175

PM7_Global_Softness_ev 0.27643400138217

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -0.904375

PM7_Electrophilicity_ev 3.394192156185211

OPENEYE_Name ~{N}-[3-cyano-1-(cyclopropylmethyl)indol-5-yl]-6-oxo-1~{H}-pyrimidine-4-carboxamide

SMILES C(#N)c1cn(c2c1cc(cc2)NC(=O)c3cc(=O)[nH]cn3)CC4CC4

Canonical_SMILES N#Cc1cn(c2c1cc(cc2)NC(=O)c1nc[nH]c(=O)c1)CC1CC1

InChI 1/C18H15N5O2/c19-7-12-9-23(8-11-1-2-11)16-4-3-13(5-14(12)16)22-18(25)15-6-17(24)21-10-20-15/h3-6,9-11H,1-2,8H2,(H,22,25)(H,20,21,24)/f/h21-22H

InChI_3D 1S/C18H15N5O2/c19-7-12-9-23(8-11-1-2-11)16-4-3-13(5-14(12)16)22-18(25)15-6-17(24)21-10-20-15/h3-6,9-11H,1-2,8H2,(H,22,25)(H,20,21,24)

AuxInfo 1/1/N:15,16,3,2,4,10,1,18,5,11,17,6,9,7,12,8,13,14,19,20,22,23,21,24,25/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;d2;;;s1d5;s4s6;s2d7;s3d4;;;d10;s10;s12;;s15;s15s16;s17;t1;d11s12;s5s8s18;s11s13;s9s14;d13;d14;s2;s3;s4;s5;s10;s11;s15;s15;s16;s16;s17;s18;s18;s22;s23;/rC:3.0028,-1.2636,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;;-1.7249,-3.0025,0;-3.4642,-2.0052,0;-1.7292,-2.0025,0;-2.5947,-3.5063,0;-.8639,-1.5013,0;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;-2.5945,-1.5014,0;2.6938,1.3169,0;-3.4686,-3.0101,0;-.8653,-.5013,0;-2.5903,-4.5063,0;.0029,-2,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.2912,-3.2513,0;-3.8969,-1.7545,0;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;-3.9012,-3.2607,0;-1.2987,-.2519,0;

Duplicates CHEMBL5190168

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190168.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190168.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190168.sdf

Formula	C₁₈H₁₅N₅O₂
MW	333.35
InChIKey	BSXYOAABUMJNIO-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	2.33158
PSA	103.57
MR	92.8519
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.83659
PM7_Total_Energy_ev	-3932.94585
PM7_Electronic_Energy_ev	-28246.39362
PM7_Dipole_Debye	11.90847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	356.47
PM7_COSMO_Volue_cubic_ang	391.22
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	7.235
PM7_Global_Hardness_ev	3.6175
PM7_Global_Softness_ev	0.27643400138217
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-0.904375
PM7_Electrophilicity_ev	3.394192156185211
OPENEYE_Name	~{N}-[3-cyano-1-(cyclopropylmethyl)indol-5-yl]-6-oxo-1~{H}-pyrimidine-4-carboxamide
SMILES	C(#N)c1cn(c2c1cc(cc2)NC(=O)c3cc(=O)[nH]cn3)CC4CC4
Canonical_SMILES	N#Cc1cn(c2c1cc(cc2)NC(=O)c1nc[nH]c(=O)c1)CC1CC1
InChI	1/C18H15N5O2/c19-7-12-9-23(8-11-1-2-11)16-4-3-13(5-14(12)16)22-18(25)15-6-17(24)21-10-20-15/h3-6,9-11H,1-2,8H2,(H,22,25)(H,20,21,24)/f/h21-22H
InChI_3D	1S/C18H15N5O2/c19-7-12-9-23(8-11-1-2-11)16-4-3-13(5-14(12)16)22-18(25)15-6-17(24)21-10-20-15/h3-6,9-11H,1-2,8H2,(H,22,25)(H,20,21,24)
AuxInfo	1/1/N:15,16,3,2,4,10,1,18,5,11,17,6,9,7,12,8,13,14,19,20,22,23,21,24,25/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:;d2;;;s1d5;s4s6;s2d7;s3d4;;;d10;s10;s12;;s15;s15s16;s17;t1;d11s12;s5s8s18;s11s13;s9s14;d13;d14;s2;s3;s4;s5;s10;s11;s15;s15;s16;s16;s17;s18;s18;s22;s23;/rC:3.0028,-1.2636,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;;-1.7249,-3.0025,0;-3.4642,-2.0052,0;-1.7292,-2.0025,0;-2.5947,-3.5063,0;-.8639,-1.5013,0;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;-2.5945,-1.5014,0;2.6938,1.3169,0;-3.4686,-3.0101,0;-.8653,-.5013,0;-2.5903,-4.5063,0;.0029,-2,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.2912,-3.2513,0;-3.8969,-1.7545,0;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;-3.9012,-3.2607,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5190168
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190168.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190168.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190168.sdf