CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102490_p7 (2638)

Formula C₁₄H₁₈ClN₂O₃S₂

MW 361.88

InChIKey RGVJFPMOLSXLGJ-IMBUQUDMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.0692

PSA 108.63

MR 92.2511

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.66176

PM7_Total_Energy_ev -3833.80963

PM7_Electronic_Energy_ev -26653.13291

PM7_Dipole_Debye 15.58245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.693

PM7_LUMO_Energy_ev -4.481

PM7_COSMO_Area_square_ang 360.11

PM7_COSMO_Volue_cubic_ang 396.84

PM7_Electron_Affinity_ev 4.481

PM7_Ionization_Energy_ev 11.693

PM7_Energy_Gap_ev 7.212

PM7_Global_Hardness_ev 3.606

PM7_Global_Softness_ev 0.2773155851358846

PM7_Chemical_Potential_ev -8.087

PM7_Electronigativity_ev 8.087

PM7_Back_Donation_Energy_ev -0.9015

PM7_Electrophilicity_ev 9.068159872434832

OPENEYE_Name 2-[4-chloro-3-(methanesulfonamido)phenoxy]ethyl-(2-thienylmethyl)ammonium

SMILES c1cc(sc1)C[NH2+]CCOc2ccc(c(c2)NS(=O)(=O)C)Cl

Canonical_SMILES Clc1ccc(cc1NS(=O)(=O)C)OCC[NH2+]Cc1cccs1

InChI 1/C14H17ClN2O3S2/c1-22(18,19)17-14-9-11(4-5-13(14)15)20-7-6-16-10-12-3-2-8-21-12/h2-5,8-9,16-17H,6-7,10H2,1H3/p+1/fC14H18ClN2O3S2/h16H/q+1

InChI_3D 1S/C14H17ClN2O3S2/c1-22(18,19)17-14-9-11(4-5-13(14)15)20-7-6-16-10-12-3-2-8-21-12/h2-5,8-9,16-17H,6-7,10H2,1H3/p+1

AuxInfo 1/1/N:11,1,4,2,3,13,14,6,5,12,8,10,9,7,22,16,15,17,18,19,20,21/E:(18,19)/F:m/E:m/CRV:22.6/rA:40nCCCCCCCCCCCCCCNN+OOOSSClHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d5;s3d7;d4;;s10;;s13;s7;s12s13;;;s8s14;s6s10;s11s15d17d18;s9;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;/rC:;7.2324,3.773,0;7.4428,4.7559,0;1.0015,0,0;5.5359,4.1361,0;-.3065,.9518,0;5.7462,5.1191,0;6.28,3.4681,0;6.7008,5.434,0;1.3133,.9518,0;2.5428,5.667,0;2.2648,1.2595,0;4.1678,1.8749,0;5.1193,2.1825,0;4.4439,6.288,0;3.2163,1.5672,0;3.1828,6.9281,0;3.8038,5.0269,0;6.0707,2.4902,0;.5008,1.5426,0;3.4933,5.9775,0;6.91,6.4118,0;-.2944,-.4041,0;7.603,3.4374,0;7.919,4.9084,0;1.2949,-.4049,0;5.0603,3.9816,0;-.7821,1.1061,0;2.698,5.1917,0;2.3875,6.1423,0;2.0675,5.5118,0;2.4186,.7837,0;2.1109,1.7352,0;4.0139,2.3506,0;4.3216,1.3991,0;5.2731,1.7068,0;4.9654,2.6583,0;4.5471,6.7772,0;3.3701,1.0914,0;3.0624,2.0429,0;

Duplicates CHEMBL102490_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102490_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102490_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102490_p7.sdf

Formula	C₁₄H₁₈ClN₂O₃S₂
MW	361.88
InChIKey	RGVJFPMOLSXLGJ-IMBUQUDMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.0692
PSA	108.63
MR	92.2511
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.66176
PM7_Total_Energy_ev	-3833.80963
PM7_Electronic_Energy_ev	-26653.13291
PM7_Dipole_Debye	15.58245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.693
PM7_LUMO_Energy_ev	-4.481
PM7_COSMO_Area_square_ang	360.11
PM7_COSMO_Volue_cubic_ang	396.84
PM7_Electron_Affinity_ev	4.481
PM7_Ionization_Energy_ev	11.693
PM7_Energy_Gap_ev	7.212
PM7_Global_Hardness_ev	3.606
PM7_Global_Softness_ev	0.2773155851358846
PM7_Chemical_Potential_ev	-8.087
PM7_Electronigativity_ev	8.087
PM7_Back_Donation_Energy_ev	-0.9015
PM7_Electrophilicity_ev	9.068159872434832
OPENEYE_Name	2-[4-chloro-3-(methanesulfonamido)phenoxy]ethyl-(2-thienylmethyl)ammonium
SMILES	c1cc(sc1)C[NH2+]CCOc2ccc(c(c2)NS(=O)(=O)C)Cl
Canonical_SMILES	Clc1ccc(cc1NS(=O)(=O)C)OCC[NH2+]Cc1cccs1
InChI	1/C14H17ClN2O3S2/c1-22(18,19)17-14-9-11(4-5-13(14)15)20-7-6-16-10-12-3-2-8-21-12/h2-5,8-9,16-17H,6-7,10H2,1H3/p+1/fC14H18ClN2O3S2/h16H/q+1
InChI_3D	1S/C14H17ClN2O3S2/c1-22(18,19)17-14-9-11(4-5-13(14)15)20-7-6-16-10-12-3-2-8-21-12/h2-5,8-9,16-17H,6-7,10H2,1H3/p+1
AuxInfo	1/1/N:11,1,4,2,3,13,14,6,5,12,8,10,9,7,22,16,15,17,18,19,20,21/E:(18,19)/F:m/E:m/CRV:22.6/rA:40nCCCCCCCCCCCCCCNN+OOOSSClHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d5;s3d7;d4;;s10;;s13;s7;s12s13;;;s8s14;s6s10;s11s15d17d18;s9;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;/rC:;7.2324,3.773,0;7.4428,4.7559,0;1.0015,0,0;5.5359,4.1361,0;-.3065,.9518,0;5.7462,5.1191,0;6.28,3.4681,0;6.7008,5.434,0;1.3133,.9518,0;2.5428,5.667,0;2.2648,1.2595,0;4.1678,1.8749,0;5.1193,2.1825,0;4.4439,6.288,0;3.2163,1.5672,0;3.1828,6.9281,0;3.8038,5.0269,0;6.0707,2.4902,0;.5008,1.5426,0;3.4933,5.9775,0;6.91,6.4118,0;-.2944,-.4041,0;7.603,3.4374,0;7.919,4.9084,0;1.2949,-.4049,0;5.0603,3.9816,0;-.7821,1.1061,0;2.698,5.1917,0;2.3875,6.1423,0;2.0675,5.5118,0;2.4186,.7837,0;2.1109,1.7352,0;4.0139,2.3506,0;4.3216,1.3991,0;5.2731,1.7068,0;4.9654,2.6583,0;4.5471,6.7772,0;3.3701,1.0914,0;3.0624,2.0429,0;
Duplicates	CHEMBL102490_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102490_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102490_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102490_p7.sdf