CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI963 (231)

Formula C₁₃H₉ClN₂OS

MW 276.74

InChIKey YYYQPKTVZBOSKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

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 4.38

logP 4.4269

PSA 67.16

MR 73.023

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.02647

PM7_Total_Energy_ev -2827.78124

PM7_Electronic_Energy_ev -17260.29815

PM7_Dipole_Debye 6.57763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.258

PM7_LUMO_Energy_ev -1.297

PM7_COSMO_Area_square_ang 279.94

PM7_COSMO_Volue_cubic_ang 297.15

PM7_Electron_Affinity_ev 1.297

PM7_Ionization_Energy_ev 9.258

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -5.2775

PM7_Electronigativity_ev 5.2775

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 3.498556242934305

OPENEYE_Name 2-(2-chlorophenyl)-5-(5-methyl-2-thienyl)-1,3,4-oxadiazole

SMILES c1ccc(c(c1)c2nnc(o2)c3ccc(s3)C)Cl

Canonical_SMILES Cc1ccc(s1)c1nnc(o1)c1ccccc1Cl

InChI 1/C13H9ClN2OS/c1-8-6-7-11(18-8)13-16-15-12(17-13)9-4-2-3-5-10(9)14/h2-7H,1H3

InChI_3D 1S/C13H9ClN2OS/c1-8-6-7-11(18-8)13-16-15-12(17-13)9-4-2-3-5-10(9)14/h2-7H,1H3

AuxInfo 1/0/N:13,1,2,3,4,6,5,10,7,8,9,11,12,18,14,15,16,17/rA:27nCCCCCCCCCCCCCNNOSClHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;s7;s9;s10;d11;d12s14;s11s12;s9s10;s8;s1;s2;s3;s4;s5;s6;s13;s13;s13;/rC:2.1105,1.599,0;2.8566,.9331,0;1.159,1.2912,0;2.6491,-.0504,0;-3.3779,-.2819,0;-4.1886,.3061,0;.9515,.3077,0;1.6955,-.3681,0;-2.571,.3086,0;-3.8822,1.2596,0;;-1.6198,0,0;-4.4718,2.0673,0;-.3118,-.9518,0;-1.3133,-.9518,0;-.8125,.5908,0;-2.8776,1.2609,0;1.4891,-1.3466,0;2.2137,2.0882,0;3.3317,1.0891,0;.7874,1.6258,0;3.0222,-.3833,0;-3.3768,-.7819,0;-4.6638,.1506,0;-4.0679,2.3621,0;-4.8757,1.7726,0;-4.7666,2.4712,0;

Duplicates ChEBI963

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI963.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI963.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI963.sdf

Formula	C₁₃H₉ClN₂OS
MW	276.74
InChIKey	YYYQPKTVZBOSKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
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	4.38
logP	4.4269
PSA	67.16
MR	73.023
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.02647
PM7_Total_Energy_ev	-2827.78124
PM7_Electronic_Energy_ev	-17260.29815
PM7_Dipole_Debye	6.57763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.258
PM7_LUMO_Energy_ev	-1.297
PM7_COSMO_Area_square_ang	279.94
PM7_COSMO_Volue_cubic_ang	297.15
PM7_Electron_Affinity_ev	1.297
PM7_Ionization_Energy_ev	9.258
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-5.2775
PM7_Electronigativity_ev	5.2775
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	3.498556242934305
OPENEYE_Name	2-(2-chlorophenyl)-5-(5-methyl-2-thienyl)-1,3,4-oxadiazole
SMILES	c1ccc(c(c1)c2nnc(o2)c3ccc(s3)C)Cl
Canonical_SMILES	Cc1ccc(s1)c1nnc(o1)c1ccccc1Cl
InChI	1/C13H9ClN2OS/c1-8-6-7-11(18-8)13-16-15-12(17-13)9-4-2-3-5-10(9)14/h2-7H,1H3
InChI_3D	1S/C13H9ClN2OS/c1-8-6-7-11(18-8)13-16-15-12(17-13)9-4-2-3-5-10(9)14/h2-7H,1H3
AuxInfo	1/0/N:13,1,2,3,4,6,5,10,7,8,9,11,12,18,14,15,16,17/rA:27nCCCCCCCCCCCCCNNOSClHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;s7;s9;s10;d11;d12s14;s11s12;s9s10;s8;s1;s2;s3;s4;s5;s6;s13;s13;s13;/rC:2.1105,1.599,0;2.8566,.9331,0;1.159,1.2912,0;2.6491,-.0504,0;-3.3779,-.2819,0;-4.1886,.3061,0;.9515,.3077,0;1.6955,-.3681,0;-2.571,.3086,0;-3.8822,1.2596,0;;-1.6198,0,0;-4.4718,2.0673,0;-.3118,-.9518,0;-1.3133,-.9518,0;-.8125,.5908,0;-2.8776,1.2609,0;1.4891,-1.3466,0;2.2137,2.0882,0;3.3317,1.0891,0;.7874,1.6258,0;3.0222,-.3833,0;-3.3768,-.7819,0;-4.6638,.1506,0;-4.0679,2.3621,0;-4.8757,1.7726,0;-4.7666,2.4712,0;
Duplicates	ChEBI963
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI963.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI963.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI963.sdf