CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108314_s0_p7 (8874)

Formula C₁₄H₁₉ClN₃O₂S

MW 328.84

InChIKey LUMJACVICIMYFZ-DJUSFYNMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.8667

PSA 62.23

MR 95.4244

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.81008

PM7_Total_Energy_ev -3561.18049

PM7_Electronic_Energy_ev -27498.76024

PM7_Dipole_Debye 10.86008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.432

PM7_LUMO_Energy_ev -4.284

PM7_COSMO_Area_square_ang 309.74

PM7_COSMO_Volue_cubic_ang 367.07

PM7_Electron_Affinity_ev 4.284

PM7_Ionization_Energy_ev 12.432

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -8.358

PM7_Electronigativity_ev 8.358

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 8.57341237113402

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

SMILES c1c2c3c(cc1Cl)NS(=O)(=O)N3CC([NH+](C2)CC4CC4)C

Canonical_SMILES Clc1cc2C[N@H+](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/p+1/fC14H19ClN3O2S/h17H/q+1

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/p+1/t9-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:21.6/rA:40cCCCCCCCCCCCCCCNNN+OOSClHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-4.5615,4.2245,0;-4.6485,5.9544,0;-3.5628,4.2748,0;-3.6497,6.0046,0;-3.1069,5.1648,0;-5.1043,5.0644,0;-3.1511,3.3634,0;;1,0,0;-1.3371,4.826,0;.5,.8682,0;-1.3018,3.8266,0;.3895,4.276,0;-.841,1.9926,0;-3.0187,6.7804,0;-2.1404,5.4215,0;-2.182,3.117,0;-1.825,7.3854,0;-1.0986,6.2615,0;-2.0859,6.4201,0;-6.1031,5.0142,0;-4.7894,3.7795,0;-4.9199,6.3743,0;-3.1634,2.8635,0;-3.6412,3.2641,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-1.1361,5.2839,0;-.846,4.732,0;.8831,1.1895,0;-1.0691,3.3841,0;.5179,3.7927,0;.2612,4.7592,0;.8728,4.4043,0;-.5197,2.3757,0;-1.1622,1.6095,0;-3.1471,7.2637,0;-2.4099,2.672,0;

Duplicates CHEMBL108314_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108314_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108314_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108314_s0_p7.sdf

Formula	C₁₄H₁₉ClN₃O₂S
MW	328.84
InChIKey	LUMJACVICIMYFZ-DJUSFYNMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.8667
PSA	62.23
MR	95.4244
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.81008
PM7_Total_Energy_ev	-3561.18049
PM7_Electronic_Energy_ev	-27498.76024
PM7_Dipole_Debye	10.86008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.432
PM7_LUMO_Energy_ev	-4.284
PM7_COSMO_Area_square_ang	309.74
PM7_COSMO_Volue_cubic_ang	367.07
PM7_Electron_Affinity_ev	4.284
PM7_Ionization_Energy_ev	12.432
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-8.358
PM7_Electronigativity_ev	8.358
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	8.57341237113402
OPENEYE_Name	(1~{S},10~{S},11~{R})-6-chloro-10-(cyclopropylmethyl)-11-methyl-2$l^{6}-thia-1,3-diaza-10-azoniatricyclo[6.4.1.0^{4,13}]trideca-4(13),5,7-triene 2,2-dioxide
SMILES	c1c2c3c(cc1Cl)NS(=O)(=O)N3CC([NH+](C2)CC4CC4)C
Canonical_SMILES	Clc1cc2C[N@H+](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/p+1/fC14H19ClN3O2S/h17H/q+1
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/p+1/t9-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:21.6/rA:40cCCCCCCCCCCCCCCNNN+OOSClHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-4.5615,4.2245,0;-4.6485,5.9544,0;-3.5628,4.2748,0;-3.6497,6.0046,0;-3.1069,5.1648,0;-5.1043,5.0644,0;-3.1511,3.3634,0;;1,0,0;-1.3371,4.826,0;.5,.8682,0;-1.3018,3.8266,0;.3895,4.276,0;-.841,1.9926,0;-3.0187,6.7804,0;-2.1404,5.4215,0;-2.182,3.117,0;-1.825,7.3854,0;-1.0986,6.2615,0;-2.0859,6.4201,0;-6.1031,5.0142,0;-4.7894,3.7795,0;-4.9199,6.3743,0;-3.1634,2.8635,0;-3.6412,3.2641,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-1.1361,5.2839,0;-.846,4.732,0;.8831,1.1895,0;-1.0691,3.3841,0;.5179,3.7927,0;.2612,4.7592,0;.8728,4.4043,0;-.5197,2.3757,0;-1.1622,1.6095,0;-3.1471,7.2637,0;-2.4099,2.672,0;
Duplicates	CHEMBL108314_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108314_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108314_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108314_s0_p7.sdf