CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194647 (107821)

Formula C₈H₅ClN₂O

MW 180.59

InChIKey BLFCXYJTVFTNRX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.39

PSA 38.92

MR 44.744

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.07712

PM7_Total_Energy_ev -1982.90111

PM7_Electronic_Energy_ev -9686.97963

PM7_Dipole_Debye 4.09532

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev -1.327

PM7_COSMO_Area_square_ang 193.28

PM7_COSMO_Volue_cubic_ang 191.85

PM7_Electron_Affinity_ev 1.327

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -5.4735

PM7_Electronigativity_ev 5.4735

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 3.6125892017364043

OPENEYE_Name 2-chloro-4-(2-furyl)pyrimidine

SMILES c1cc(oc1)c2ccnc(n2)Cl

Canonical_SMILES Clc1nccc(n1)c1ccco1

InChI 1/C8H5ClN2O/c9-8-10-4-3-6(11-8)7-2-1-5-12-7/h1-5H

InChI_3D 1S/C8H5ClN2O/c9-8-10-4-3-6(11-8)7-2-1-5-12-7/h1-5H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,12,9,10,11/rA:17nCCCCCCCCNNOClHHHHH/rB:s1;;d3;d1;s3;d2s6;;s4d8;d6s8;s5s7;s8;s1;s2;s3;s4;s5;/rC:1.3689,-3.04,0;1.6771,-2.0871,0;;0,1.0051,0;.369,-3.0388,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;.0553,-2.0889,0;2.6023,1.5026,0;1.6629,-3.4445,0;2.1526,-1.9325,0;-.4327,-.2506,0;-.4337,1.2538,0;.0759,-3.4439,0;

Duplicates ChEBI194647

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194647.sdf

Formula	C₈H₅ClN₂O
MW	180.59
InChIKey	BLFCXYJTVFTNRX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.39
PSA	38.92
MR	44.744
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.07712
PM7_Total_Energy_ev	-1982.90111
PM7_Electronic_Energy_ev	-9686.97963
PM7_Dipole_Debye	4.09532
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	-1.327
PM7_COSMO_Area_square_ang	193.28
PM7_COSMO_Volue_cubic_ang	191.85
PM7_Electron_Affinity_ev	1.327
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-5.4735
PM7_Electronigativity_ev	5.4735
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	3.6125892017364043
OPENEYE_Name	2-chloro-4-(2-furyl)pyrimidine
SMILES	c1cc(oc1)c2ccnc(n2)Cl
Canonical_SMILES	Clc1nccc(n1)c1ccco1
InChI	1/C8H5ClN2O/c9-8-10-4-3-6(11-8)7-2-1-5-12-7/h1-5H
InChI_3D	1S/C8H5ClN2O/c9-8-10-4-3-6(11-8)7-2-1-5-12-7/h1-5H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,12,9,10,11/rA:17nCCCCCCCCNNOClHHHHH/rB:s1;;d3;d1;s3;d2s6;;s4d8;d6s8;s5s7;s8;s1;s2;s3;s4;s5;/rC:1.3689,-3.04,0;1.6771,-2.0871,0;;0,1.0051,0;.369,-3.0388,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;.0553,-2.0889,0;2.6023,1.5026,0;1.6629,-3.4445,0;2.1526,-1.9325,0;-.4327,-.2506,0;-.4337,1.2538,0;.0759,-3.4439,0;
Duplicates	ChEBI194647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194647.sdf