CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193646 (2536160)

Formula C₁₆H₁₆ClN₃O₂

MW 317.77

InChIKey JLPDQCJMSCUXMO-NPVYFSBINA-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 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 4.1199

PSA 70.92

MR 88.8404

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.26723

PM7_Total_Energy_ev -3596.6392

PM7_Electronic_Energy_ev -25231.92462

PM7_Dipole_Debye 5.6557

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 331.82

PM7_COSMO_Volue_cubic_ang 361.58

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 3.237148804166131

OPENEYE_Name 2-(~{tert}-butylamino)-6-(4-chlorophenyl)-3~{H}-furo[3,2-d]pyrimidin-4-one

SMILES c1cc(ccc1c2cc3c(o2)c(=O)[nH]c(n3)NC(C)(C)C)Cl

Canonical_SMILES Clc1ccc(cc1)c1cc2c(o1)c(=O)[nH]c(n2)NC(C)(C)C

InChI 1/C16H16ClN3O2/c1-16(2,3)20-15-18-11-8-12(22-13(11)14(21)19-15)9-4-6-10(17)7-5-9/h4-8H,1-3H3,(H2,18,19,20,21)/f/h19-20H

InChI_3D 1S/C16H16ClN3O2/c1-16(2,3)20-15-18-11-8-12(22-13(11)14(21)19-15)9-4-6-10(17)7-5-9/h4-8H,1-3H3,(H2,18,19,20,21)

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,8,7,9,10,11,12,16,22,17,18,19,20,21/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d5s6;d7;s10;;;;;s13s14s15;s7d12;s11s12;s12s16;d11;s9s10;s8;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;2.6938,-.3125,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;3.2858,.5023,0;1.736,1.0058,0;.868,1.5138,0;;-.8624,-2.5012,0;-1.8639,-1.5027,0;.1361,-1.4998,0;-.8639,-1.5013,0;.868,-.4978,0;0,1.0058,0;-.8653,-.5013,0;.868,2.5138,0;2.6938,1.3169,0;7.2962,.5025,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;2.8483,-.788,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8617,-3.0012,0;-1.8631,-2.0027,0;-1.8646,-1.0027,0;-2.3639,-1.5034,0;.1354,-.9998,0;.6361,-1.4991,0;.1369,-1.9998,0;-.4337,1.2545,0;-1.2987,-.2519,0;

Duplicates CHEMBL5193646

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193646.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193646.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193646.sdf

Formula	C₁₆H₁₆ClN₃O₂
MW	317.77
InChIKey	JLPDQCJMSCUXMO-NPVYFSBINA-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	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	4.1199
PSA	70.92
MR	88.8404
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.26723
PM7_Total_Energy_ev	-3596.6392
PM7_Electronic_Energy_ev	-25231.92462
PM7_Dipole_Debye	5.6557
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	331.82
PM7_COSMO_Volue_cubic_ang	361.58
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	3.237148804166131
OPENEYE_Name	2-(~{tert}-butylamino)-6-(4-chlorophenyl)-3~{H}-furo[3,2-d]pyrimidin-4-one
SMILES	c1cc(ccc1c2cc3c(o2)c(=O)[nH]c(n3)NC(C)(C)C)Cl
Canonical_SMILES	Clc1ccc(cc1)c1cc2c(o1)c(=O)[nH]c(n2)NC(C)(C)C
InChI	1/C16H16ClN3O2/c1-16(2,3)20-15-18-11-8-12(22-13(11)14(21)19-15)9-4-6-10(17)7-5-9/h4-8H,1-3H3,(H2,18,19,20,21)/f/h19-20H
InChI_3D	1S/C16H16ClN3O2/c1-16(2,3)20-15-18-11-8-12(22-13(11)14(21)19-15)9-4-6-10(17)7-5-9/h4-8H,1-3H3,(H2,18,19,20,21)
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,8,7,9,10,11,12,16,22,17,18,19,20,21/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d5s6;d7;s10;;;;;s13s14s15;s7d12;s11s12;s12s16;d11;s9s10;s8;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;2.6938,-.3125,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;3.2858,.5023,0;1.736,1.0058,0;.868,1.5138,0;;-.8624,-2.5012,0;-1.8639,-1.5027,0;.1361,-1.4998,0;-.8639,-1.5013,0;.868,-.4978,0;0,1.0058,0;-.8653,-.5013,0;.868,2.5138,0;2.6938,1.3169,0;7.2962,.5025,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;2.8483,-.788,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8617,-3.0012,0;-1.8631,-2.0027,0;-1.8646,-1.0027,0;-2.3639,-1.5034,0;.1354,-.9998,0;.6361,-1.4991,0;.1369,-1.9998,0;-.4337,1.2545,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5193646
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193646.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193646.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193646.sdf