CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195922 (2538668)

Formula C₁₁H₁₃ClN₄OS

MW 284.76

InChIKey JFVXOHLOVDSSLF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 2.3919

PSA 78.13

MR 71.777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.49588

PM7_Total_Energy_ev -3008.11205

PM7_Electronic_Energy_ev -18679.78441

PM7_Dipole_Debye 8.41321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 296.82

PM7_COSMO_Volue_cubic_ang 315.28

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 8.065

PM7_Global_Hardness_ev 4.0325

PM7_Global_Softness_ev 0.24798512089274644

PM7_Chemical_Potential_ev -5.0655

PM7_Electronigativity_ev 5.0655

PM7_Back_Donation_Energy_ev -1.008125

PM7_Electrophilicity_ev 3.18156109733416

OPENEYE_Name 5-(3-chloropropylsulfanyl)-1-(4-methoxyphenyl)tetrazole

SMILES c1cc(ccc1n2c(nnn2)SCCCCl)OC

Canonical_SMILES ClCCCSc1nnnn1c1ccc(cc1)OC

InChI 1/C11H13ClN4OS/c1-17-10-5-3-9(4-6-10)16-11(13-14-15-16)18-8-2-7-12/h3-6H,2,7-8H2,1H3

InChI_3D 1S/C11H13ClN4OS/c1-17-10-5-3-9(4-6-10)16-11(13-14-15-16)18-8-2-7-12/h3-6H,2,7-8H2,1H3

AuxInfo 1/0/N:8,9,1,2,3,4,11,10,5,6,7,18,12,13,14,15,16,17/E:(3,4)(5,6)/rA:31nCCCCCCCCCCCNNNNOSClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;d7;s12;d13;s5s7s14;s6s8;s7s10;s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.0625,2.0871,0;1.6725,2.0897,0;-.064,3.0923,0;1.671,3.0949,0;.8058,1.5909,0;.8027,3.6013,0;;-.0656,5.1,0;-2.4369,-1.0303,0;-1.694,-.3609,0;-3.1797,-1.6998,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;.8012,4.6013,0;-.9512,.3086,0;-3.9226,-2.3692,0;-.4948,1.8358,0;2.1055,1.8398,0;-.4982,3.3403,0;2.1043,3.3443,0;.1837,5.5334,0;-.315,4.6666,0;-.499,5.3493,0;-2.7716,-.6589,0;-2.1022,-1.4017,0;-2.0288,.0106,0;-1.3593,-.7323,0;-2.845,-2.0712,0;-3.5145,-1.3283,0;

Duplicates CHEMBL5195922

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195922.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195922.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195922.sdf

Formula	C₁₁H₁₃ClN₄OS
MW	284.76
InChIKey	JFVXOHLOVDSSLF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	2.3919
PSA	78.13
MR	71.777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.49588
PM7_Total_Energy_ev	-3008.11205
PM7_Electronic_Energy_ev	-18679.78441
PM7_Dipole_Debye	8.41321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	296.82
PM7_COSMO_Volue_cubic_ang	315.28
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	8.065
PM7_Global_Hardness_ev	4.0325
PM7_Global_Softness_ev	0.24798512089274644
PM7_Chemical_Potential_ev	-5.0655
PM7_Electronigativity_ev	5.0655
PM7_Back_Donation_Energy_ev	-1.008125
PM7_Electrophilicity_ev	3.18156109733416
OPENEYE_Name	5-(3-chloropropylsulfanyl)-1-(4-methoxyphenyl)tetrazole
SMILES	c1cc(ccc1n2c(nnn2)SCCCCl)OC
Canonical_SMILES	ClCCCSc1nnnn1c1ccc(cc1)OC
InChI	1/C11H13ClN4OS/c1-17-10-5-3-9(4-6-10)16-11(13-14-15-16)18-8-2-7-12/h3-6H,2,7-8H2,1H3
InChI_3D	1S/C11H13ClN4OS/c1-17-10-5-3-9(4-6-10)16-11(13-14-15-16)18-8-2-7-12/h3-6H,2,7-8H2,1H3
AuxInfo	1/0/N:8,9,1,2,3,4,11,10,5,6,7,18,12,13,14,15,16,17/E:(3,4)(5,6)/rA:31nCCCCCCCCCCCNNNNOSClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;d7;s12;d13;s5s7s14;s6s8;s7s10;s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:-.0625,2.0871,0;1.6725,2.0897,0;-.064,3.0923,0;1.671,3.0949,0;.8058,1.5909,0;.8027,3.6013,0;;-.0656,5.1,0;-2.4369,-1.0303,0;-1.694,-.3609,0;-3.1797,-1.6998,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;.8012,4.6013,0;-.9512,.3086,0;-3.9226,-2.3692,0;-.4948,1.8358,0;2.1055,1.8398,0;-.4982,3.3403,0;2.1043,3.3443,0;.1837,5.5334,0;-.315,4.6666,0;-.499,5.3493,0;-2.7716,-.6589,0;-2.1022,-1.4017,0;-2.0288,.0106,0;-1.3593,-.7323,0;-2.845,-2.0712,0;-3.5145,-1.3283,0;
Duplicates	CHEMBL5195922
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195922.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195922.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195922.sdf