CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111770_p0 (12854)

Formula C₂₃H₂₇N₃O₅S

MW 457.54

InChIKey GTKYZRHLYHNELE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.2731

PSA 95.61

MR 131.144

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.77917

PM7_Total_Energy_ev -5400.65482

PM7_Electronic_Energy_ev -50027.15543

PM7_Dipole_Debye 7.58248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -1.367

PM7_COSMO_Area_square_ang 419.65

PM7_COSMO_Volue_cubic_ang 536.93

PM7_Electron_Affinity_ev 1.367

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -5.097

PM7_Electronigativity_ev 5.097

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 3.4824945040214477

OPENEYE_Name 4-isopropyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

SMILES c1cc(cc(c1)OCN2C(=O)c3c(cccc3S2(=O)=O)C(C)C)C(=O)N4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)C(=O)c1cccc(c1)OCN1C(=O)c2c(S1(=O)=O)cccc2C(C)C

InChI 1/C23H27N3O5S/c1-16(2)19-8-5-9-20-21(19)23(28)26(32(20,29)30)15-31-18-7-4-6-17(14-18)22(27)25-12-10-24(3)11-13-25/h4-9,14,16H,10-13,15H2,1-3H3

InChI_3D 1S/C23H27N3O5S/c1-16(2)19-8-5-9-20-21(19)23(28)26(32(20,29)30)15-31-18-7-4-6-17(14-18)22(27)25-12-10-24(3)11-13-25/h4-9,14,16H,10-13,15H2,1-3H3

AuxInfo 1/0/N:19,20,21,1,2,3,5,4,6,17,18,15,16,7,22,23,9,11,10,12,8,14,13,26,25,24,28,27,29,30,31,32/E:(1,2)(10,11)(12,13)(29,30)/CRV:32.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s8;s9;;;s15;s16;;;;;s10s19s20;s13s22;s14s15s16;s17s18s21;d13;d14;;;s11s22;s12s24d29d30;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:5.7908,3.1123,0;0,1.0058,0;6.7908,3.1095,0;;5.2883,2.2418,0;.868,1.5137,0;6.7909,1.3744,0;1.736,-.0013,0;7.2934,2.2449,0;.868,-.4979,0;5.7857,1.3684,0;1.736,1.0058,0;2.6938,-.3126,0;8.2934,2.2464,0;8.2936,.5158,0;9.7947,1.3854,0;8.7975,-.3539,0;10.2986,.5157,0;-.1326,-1.4973,0;.8669,-2.4979,0;10.3038,-1.2235,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;8.7947,1.3812,0;9.8025,-.3582,0;3.0028,-1.2637,0;8.7921,3.1132,0;2.2871,2.2304,0;3.5598,1.8168,0;5.2858,.5023,0;2.6938,1.3168,0;5.5414,3.5457,0;-.4337,1.2545,0;7.0408,3.5425,0;-.4327,-.2506,0;4.7883,2.2432,0;.868,2.0137,0;7.0422,.9421,0;7.9107,.8373,0;7.9108,.1941,0;10.2641,1.5576,0;9.7062,1.8775,0;8.3276,-.5247,0;8.8832,-.8465,0;10.6833,.1964,0;10.6805,.8385,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;1.3669,-2.4982,0;.3669,-2.4976,0;.8666,-2.9979,0;9.8711,-1.4741,0;10.7364,-.9728,0;10.5544,-1.6561,0;4.2858,.0023,0;4.2858,1.0023,0;1.3674,-1.4982,0;

Duplicates CHEMBL111770_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111770_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111770_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111770_p0.sdf

Formula	C₂₃H₂₇N₃O₅S
MW	457.54
InChIKey	GTKYZRHLYHNELE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.2731
PSA	95.61
MR	131.144
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.77917
PM7_Total_Energy_ev	-5400.65482
PM7_Electronic_Energy_ev	-50027.15543
PM7_Dipole_Debye	7.58248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-1.367
PM7_COSMO_Area_square_ang	419.65
PM7_COSMO_Volue_cubic_ang	536.93
PM7_Electron_Affinity_ev	1.367
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-5.097
PM7_Electronigativity_ev	5.097
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	3.4824945040214477
OPENEYE_Name	4-isopropyl-2-[[3-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILES	c1cc(cc(c1)OCN2C(=O)c3c(cccc3S2(=O)=O)C(C)C)C(=O)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)C(=O)c1cccc(c1)OCN1C(=O)c2c(S1(=O)=O)cccc2C(C)C
InChI	1/C23H27N3O5S/c1-16(2)19-8-5-9-20-21(19)23(28)26(32(20,29)30)15-31-18-7-4-6-17(14-18)22(27)25-12-10-24(3)11-13-25/h4-9,14,16H,10-13,15H2,1-3H3
InChI_3D	1S/C23H27N3O5S/c1-16(2)19-8-5-9-20-21(19)23(28)26(32(20,29)30)15-31-18-7-4-6-17(14-18)22(27)25-12-10-24(3)11-13-25/h4-9,14,16H,10-13,15H2,1-3H3
AuxInfo	1/0/N:19,20,21,1,2,3,5,4,6,17,18,15,16,7,22,23,9,11,10,12,8,14,13,26,25,24,28,27,29,30,31,32/E:(1,2)(10,11)(12,13)(29,30)/CRV:32.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s8;s9;;;s15;s16;;;;;s10s19s20;s13s22;s14s15s16;s17s18s21;d13;d14;;;s11s22;s12s24d29d30;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:5.7908,3.1123,0;0,1.0058,0;6.7908,3.1095,0;;5.2883,2.2418,0;.868,1.5137,0;6.7909,1.3744,0;1.736,-.0013,0;7.2934,2.2449,0;.868,-.4979,0;5.7857,1.3684,0;1.736,1.0058,0;2.6938,-.3126,0;8.2934,2.2464,0;8.2936,.5158,0;9.7947,1.3854,0;8.7975,-.3539,0;10.2986,.5157,0;-.1326,-1.4973,0;.8669,-2.4979,0;10.3038,-1.2235,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;8.7947,1.3812,0;9.8025,-.3582,0;3.0028,-1.2637,0;8.7921,3.1132,0;2.2871,2.2304,0;3.5598,1.8168,0;5.2858,.5023,0;2.6938,1.3168,0;5.5414,3.5457,0;-.4337,1.2545,0;7.0408,3.5425,0;-.4327,-.2506,0;4.7883,2.2432,0;.868,2.0137,0;7.0422,.9421,0;7.9107,.8373,0;7.9108,.1941,0;10.2641,1.5576,0;9.7062,1.8775,0;8.3276,-.5247,0;8.8832,-.8465,0;10.6833,.1964,0;10.6805,.8385,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;1.3669,-2.4982,0;.3669,-2.4976,0;.8666,-2.9979,0;9.8711,-1.4741,0;10.7364,-.9728,0;10.5544,-1.6561,0;4.2858,.0023,0;4.2858,1.0023,0;1.3674,-1.4982,0;
Duplicates	CHEMBL111770_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111770_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111770_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111770_p0.sdf