CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108314_s0_p0 (8873)

Formula C₁₄H₁₈ClN₃O₂S

MW 327.83

InChIKey LUMJACVICIMYFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.6525

PSA 61.03

MR 94.4617

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.17639

PM7_Total_Energy_ev -3554.2392

PM7_Electronic_Energy_ev -27089.76385

PM7_Dipole_Debye 2.48855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 308.24

PM7_COSMO_Volue_cubic_ang 362.63

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 2.9116488540410135

OPENEYE_Name (1~{S},10~{S},11~{R})-6-chloro-10-(cyclopropylmethyl)-11-methyl-2$l^{6}-thia-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4(13),5,7-triene 2,2-dioxide

SMILES c1c2c3c(cc1Cl)NS(=O)(=O)N3CC(N(C2)CC4CC4)C

Canonical_SMILES Clc1cc2CN(CC3CC3)[C@@H](CN3c2c(c1)NS3(=O)=O)C

InChI 1/C14H18ClN3O2S/c1-9-6-18-14-11(8-17(9)7-10-2-3-10)4-12(15)5-13(14)16-21(18,19)20/h4-5,9-10,16H,2-3,6-8H2,1H3

InChI_3D 1S/C14H18ClN3O2S/c1-9-6-18-14-11(8-17(9)7-10-2-3-10)4-12(15)5-13(14)16-21(18,19)20/h4-5,9-10,16H,2-3,6-8H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:13,8,9,1,2,10,14,7,12,11,3,6,4,5,21,15,17,16,18,19,20/E:(2,3)(19,20)/CRV:21.6/rA:39cCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;;s8;;s8s9;s10;s12;s11;s4;s5s10;s7s12s14;;;s15s16d18d19;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;/rC:-4.1582,2.0174,0;-5.3047,3.3157,0;-3.4087,2.6794,0;-4.5552,3.9776,0;-3.6072,3.6595,0;-5.1062,2.3356,0;-2.5186,2.2235,0;;1,0,0;-2.0122,4.4981,0;.5,.8682,0;-1.3616,3.7387,0;-.3194,5.1445,0;-.841,1.9926,0;-4.5456,4.9776,0;-3.0116,4.4628,0;-1.6073,2.6351,0;-3.9895,6.1948,0;-2.7208,5.7691,0;-3.5916,5.2774,0;-5.8558,1.6736,0;-4.0589,1.5274,0;-5.7788,3.4747,0;-2.2166,1.825,0;-2.8399,1.8403,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.1406,4.9813,0;-1.5697,4.7308,0;.8831,1.1895,0;-.9037,3.5378,0;-.7211,5.4423,0;.0823,4.8468,0;-.0216,5.5462,0;-1.1622,1.6095,0;-.5197,2.3757,0;-4.9473,5.2753,0;

Duplicates CHEMBL108314_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108314_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108314_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108314_s0_p0.sdf

Formula	C₁₄H₁₈ClN₃O₂S
MW	327.83
InChIKey	LUMJACVICIMYFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.6525
PSA	61.03
MR	94.4617
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.17639
PM7_Total_Energy_ev	-3554.2392
PM7_Electronic_Energy_ev	-27089.76385
PM7_Dipole_Debye	2.48855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	308.24
PM7_COSMO_Volue_cubic_ang	362.63
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	2.9116488540410135
OPENEYE_Name	(1~{S},10~{S},11~{R})-6-chloro-10-(cyclopropylmethyl)-11-methyl-2$l^{6}-thia-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4(13),5,7-triene 2,2-dioxide
SMILES	c1c2c3c(cc1Cl)NS(=O)(=O)N3CC(N(C2)CC4CC4)C
Canonical_SMILES	Clc1cc2CN(CC3CC3)[C@@H](CN3c2c(c1)NS3(=O)=O)C
InChI	1/C14H18ClN3O2S/c1-9-6-18-14-11(8-17(9)7-10-2-3-10)4-12(15)5-13(14)16-21(18,19)20/h4-5,9-10,16H,2-3,6-8H2,1H3
InChI_3D	1S/C14H18ClN3O2S/c1-9-6-18-14-11(8-17(9)7-10-2-3-10)4-12(15)5-13(14)16-21(18,19)20/h4-5,9-10,16H,2-3,6-8H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:13,8,9,1,2,10,14,7,12,11,3,6,4,5,21,15,17,16,18,19,20/E:(2,3)(19,20)/CRV:21.6/rA:39cCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;;s8;;s8s9;s10;s12;s11;s4;s5s10;s7s12s14;;;s15s16d18d19;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s15;/rC:-4.1582,2.0174,0;-5.3047,3.3157,0;-3.4087,2.6794,0;-4.5552,3.9776,0;-3.6072,3.6595,0;-5.1062,2.3356,0;-2.5186,2.2235,0;;1,0,0;-2.0122,4.4981,0;.5,.8682,0;-1.3616,3.7387,0;-.3194,5.1445,0;-.841,1.9926,0;-4.5456,4.9776,0;-3.0116,4.4628,0;-1.6073,2.6351,0;-3.9895,6.1948,0;-2.7208,5.7691,0;-3.5916,5.2774,0;-5.8558,1.6736,0;-4.0589,1.5274,0;-5.7788,3.4747,0;-2.2166,1.825,0;-2.8399,1.8403,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.1406,4.9813,0;-1.5697,4.7308,0;.8831,1.1895,0;-.9037,3.5378,0;-.7211,5.4423,0;.0823,4.8468,0;-.0216,5.5462,0;-1.1622,1.6095,0;-.5197,2.3757,0;-4.9473,5.2753,0;
Duplicates	CHEMBL108314_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108314_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108314_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108314_s0_p0.sdf