CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111685_s0_p7_t0 (12755)

Formula C₂₁H₃₀N₃O₂S

MW 388.55

InChIKey ICUGQPKSSNMQIB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 5.25

logP 4.4221

PSA 79.27

MR 120.167

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.38211

PM7_Total_Energy_ev -4272.70629

PM7_Electronic_Energy_ev -38122.62943

PM7_Dipole_Debye 19.47454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.002

PM7_LUMO_Energy_ev -8.641

PM7_COSMO_Area_square_ang 384.34

PM7_COSMO_Volue_cubic_ang 469.03

PM7_Electron_Affinity_ev 8.641

PM7_Ionization_Energy_ev 12.002

PM7_Energy_Gap_ev 3.361

PM7_Global_Hardness_ev 1.6805

PM7_Global_Softness_ev 0.5950609937518596

PM7_Chemical_Potential_ev -10.3215

PM7_Electronigativity_ev 10.3215

PM7_Back_Donation_Energy_ev -0.420125

PM7_Electrophilicity_ev 31.696924204105922

OPENEYE_Name ~{N}-[(1~{R})-7-cyclohexyl-1-imidazol-4-ylium-4-yl-tetralin-5-yl]ethanesulfonamide

SMILES c1c(cc(c2c1C(CCC2)[C+]3C=NC=N3)NS(=O)(=O)CC)C4CCCCC4

Canonical_SMILES CCS(=O)(=O)Nc1cc(cc2c1CCC[C@H]2[C@@H]1N=CN=C1)C1CCCCC1

InChI 1/C21H28N3O2S/c1-2-27(25,26)24-20-12-16(15-7-4-3-5-8-15)11-19-17(20)9-6-10-18(19)21-13-22-14-23-21/h11-15,18,24H,2-10H2,1H3/q+1

InChI_3D 1S/C21H29N3O2S/c1-2-27(25,26)24-20-12-16(15-7-4-3-5-8-15)11-19-17(20)9-6-10-18(19)21-13-22-14-23-21/h11-15,18,21,24H,2-10H2,1H3/t18-,21-/m1/s1

AuxInfo 1/0/N:20,21,12,13,14,11,16,17,10,15,1,2,7,8,19,3,5,18,4,6,9,23,22,24,25,26,27/E:(4,5)(7,8)(25,26)/CRV:21+1,27.6/rA:55cCCCCCCCCC+CCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;s7;s5;s10;;s12;s12;s11;s13;s14;s4s9s15;s3s16s17;;s20;d8s9;d7s8;s6;;;s21s24d25d26;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s24;/rC:-2.7253,.3383,0;-4.2649,1.159,0;-3.7303,.3071,0;-2.26,1.2297,0;-2.7935,2.0823,0;-3.7943,2.0419,0;;1.3131,.9519,0;-.3065,.9519,0;-2.3246,2.9656,0;-1.3204,3.0041,0;-6.4196,-1.9849,0;-6.2804,-.9946,0;-5.6352,-2.6052,0;-.787,2.1515,0;-5.3473,-.6208,0;-4.7021,-2.2313,0;-1.2577,1.2606,0;-4.5534,-1.2373,0;-7.3241,2.7774,0;-6.3248,2.8145,0;.5007,1.5426,0;1.0014,0,0;-4.3262,2.8888,0;-5.2883,1.8523,0;-5.3626,3.851,0;-5.3255,2.8517,0;-2.4595,-.0852,0;-4.7646,1.1413,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.2562,3.4609,0;-2.8003,3.1193,0;-.8571,3.1921,0;-1.4256,3.4929,0;-6.6561,-2.4254,0;-6.8948,-1.8294,0;-6.7801,-1.0115,0;-6.3834,-.5053,0;-5.3719,-3.0302,0;-6.0084,-2.9379,0;-.3924,1.8445,0;-.4158,2.4866,0;-5.6118,-.1965,0;-4.976,-.2858,0;-4.2023,-2.2173,0;-4.6005,-2.7209,0;-1.3282,.7655,0;-4.0786,-1.3941,0;-7.3055,2.2777,0;-7.3427,3.277,0;-7.8237,2.7588,0;-6.3433,3.3142,0;-6.3062,2.3149,0;-4.0924,3.3308,0;

Duplicates CHEMBL111685_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111685_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111685_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111685_s0_p7_t0.sdf

Formula	C₂₁H₃₀N₃O₂S
MW	388.55
InChIKey	ICUGQPKSSNMQIB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	5.25
logP	4.4221
PSA	79.27
MR	120.167
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.38211
PM7_Total_Energy_ev	-4272.70629
PM7_Electronic_Energy_ev	-38122.62943
PM7_Dipole_Debye	19.47454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.002
PM7_LUMO_Energy_ev	-8.641
PM7_COSMO_Area_square_ang	384.34
PM7_COSMO_Volue_cubic_ang	469.03
PM7_Electron_Affinity_ev	8.641
PM7_Ionization_Energy_ev	12.002
PM7_Energy_Gap_ev	3.361
PM7_Global_Hardness_ev	1.6805
PM7_Global_Softness_ev	0.5950609937518596
PM7_Chemical_Potential_ev	-10.3215
PM7_Electronigativity_ev	10.3215
PM7_Back_Donation_Energy_ev	-0.420125
PM7_Electrophilicity_ev	31.696924204105922
OPENEYE_Name	~{N}-[(1~{R})-7-cyclohexyl-1-imidazol-4-ylium-4-yl-tetralin-5-yl]ethanesulfonamide
SMILES	c1c(cc(c2c1C(CCC2)[C+]3C=NC=N3)NS(=O)(=O)CC)C4CCCCC4
Canonical_SMILES	CCS(=O)(=O)Nc1cc(cc2c1CCC[C@H]2[C@@H]1N=CN=C1)C1CCCCC1
InChI	1/C21H28N3O2S/c1-2-27(25,26)24-20-12-16(15-7-4-3-5-8-15)11-19-17(20)9-6-10-18(19)21-13-22-14-23-21/h11-15,18,24H,2-10H2,1H3/q+1
InChI_3D	1S/C21H29N3O2S/c1-2-27(25,26)24-20-12-16(15-7-4-3-5-8-15)11-19-17(20)9-6-10-18(19)21-13-22-14-23-21/h11-15,18,21,24H,2-10H2,1H3/t18-,21-/m1/s1
AuxInfo	1/0/N:20,21,12,13,14,11,16,17,10,15,1,2,7,8,19,3,5,18,4,6,9,23,22,24,25,26,27/E:(4,5)(7,8)(25,26)/CRV:21+1,27.6/rA:55cCCCCCCCCC+CCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;s7;s5;s10;;s12;s12;s11;s13;s14;s4s9s15;s3s16s17;;s20;d8s9;d7s8;s6;;;s21s24d25d26;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s24;/rC:-2.7253,.3383,0;-4.2649,1.159,0;-3.7303,.3071,0;-2.26,1.2297,0;-2.7935,2.0823,0;-3.7943,2.0419,0;;1.3131,.9519,0;-.3065,.9519,0;-2.3246,2.9656,0;-1.3204,3.0041,0;-6.4196,-1.9849,0;-6.2804,-.9946,0;-5.6352,-2.6052,0;-.787,2.1515,0;-5.3473,-.6208,0;-4.7021,-2.2313,0;-1.2577,1.2606,0;-4.5534,-1.2373,0;-7.3241,2.7774,0;-6.3248,2.8145,0;.5007,1.5426,0;1.0014,0,0;-4.3262,2.8888,0;-5.2883,1.8523,0;-5.3626,3.851,0;-5.3255,2.8517,0;-2.4595,-.0852,0;-4.7646,1.1413,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.2562,3.4609,0;-2.8003,3.1193,0;-.8571,3.1921,0;-1.4256,3.4929,0;-6.6561,-2.4254,0;-6.8948,-1.8294,0;-6.7801,-1.0115,0;-6.3834,-.5053,0;-5.3719,-3.0302,0;-6.0084,-2.9379,0;-.3924,1.8445,0;-.4158,2.4866,0;-5.6118,-.1965,0;-4.976,-.2858,0;-4.2023,-2.2173,0;-4.6005,-2.7209,0;-1.3282,.7655,0;-4.0786,-1.3941,0;-7.3055,2.2777,0;-7.3427,3.277,0;-7.8237,2.7588,0;-6.3433,3.3142,0;-6.3062,2.3149,0;-4.0924,3.3308,0;
Duplicates	CHEMBL111685_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111685_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111685_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111685_s0_p7_t0.sdf