CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101262_t1 (1340)

Formula C₂₂H₂₂N₆O₅S

MW 482.51

InChIKey GFACLLMIIHZOKD-GQYRCTTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.77

logP 3.5585

PSA 169.58

MR 126.729

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.76184

PM7_Total_Energy_ev -5767.75064

PM7_Electronic_Energy_ev -52702.05882

PM7_Dipole_Debye 4.32643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.565

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 430.02

PM7_COSMO_Volue_cubic_ang 538.57

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 7.565

PM7_Energy_Gap_ev 6.76

PM7_Global_Hardness_ev 3.38

PM7_Global_Softness_ev 0.2958579881656805

PM7_Chemical_Potential_ev -4.185

PM7_Electronigativity_ev 4.185

PM7_Back_Donation_Energy_ev -0.845

PM7_Electrophilicity_ev 2.5908616863905327

OPENEYE_Name ~{N}-[(3-amino-1~{H}-indazol-6-yl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridyl]acetamide

SMILES c1cc(cc(c1)S(=O)(=O)Nc2cccn(c2=O)CC(=O)NCc3ccc4c(c3)[nH]nc4N)OC

Canonical_SMILES COc1cccc(c1)S(=O)(=O)Nc1cccn(c1=O)CC(=O)NCc1ccc2c(c1)[nH]nc2N

InChI 1/C22H22N6O5S/c1-33-15-4-2-5-16(11-15)34(31,32)27-18-6-3-9-28(22(18)30)13-20(29)24-12-14-7-8-17-19(10-14)25-26-21(17)23/h2-11,27H,12-13H2,1H3,(H,24,29)(H3,23,25,26)/f/h24-25H,23H2

InChI_3D 1S/C22H22N6O5S/c1-33-15-4-2-5-16(11-15)34(31,32)27-18-6-3-9-28(22(18)30)13-20(29)24-12-14-7-8-17-19(10-14)25-26-21(17)23/h2-11,27H,12-13H2,1H3,(H,24,29)(H3,23,25,26)

AuxInfo 1/1/N:20,1,14,4,5,15,3,2,16,6,7,21,22,9,11,12,8,17,10,19,13,18,26,28,23,24,27,25,30,29,31,32,33,34/E:(31,32)/F:m/E:m/CRV:34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3d6;s6d8;s4d7;d5s7;s8;;s14;d14;d15;s17;;;s9;s19;s10;d13s23;s16s18s22;s13;s17;s19s21;d18;d19;;;s11s20;s12s27d31d32;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s20;s20;s20;s21;s21;s22;s22;s23;s26;s26;s27;s28;/rC:-6.9807,9.7472,0;.868,-.4979,0;;-7.8431,9.2409,0;-6.108,9.2484,0;.868,1.5137,0;-6.9689,7.7421,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-7.8417,8.2409,0;-6.0977,8.2433,0;2.6938,-.3126,0;-5.2168,3.9958,0;-5.2168,4.9958,0;-4.3448,3.4957,0;-4.3537,5.5009,0;-3.4817,5.0008,0;-1.7379,3.0007,0;-9.5737,8.2358,0;-.8675,1.5033,0;-2.6053,3.4982,0;2.6938,1.3168,0;3.2858,.5022,0;-3.4728,3.9957,0;3.0028,-1.2637,0;-4.3613,7.2509,0;-1.735,2.0008,0;-2.6186,5.5059,0;-.8733,3.5033,0;-4.7333,8.6153,0;-5.7257,6.8789,0;-8.7062,7.7383,0;-5.2295,7.7471,0;-6.9836,10.2472,0;.8677,-.9979,0;-.4327,-.2506,0;-8.2772,9.489,0;-5.6768,9.5015,0;.868,2.0137,0;-6.9682,7.2421,0;-5.6494,3.7452,0;-5.6505,5.2446,0;-4.3448,2.9957,0;-9.325,8.6696,0;-9.8224,7.8021,0;-10.0074,8.4846,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3566,3.932,0;-2.8541,3.0645,0;2.8483,1.7923,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-3.9294,7.5027,0;-2.1672,1.7495,0;

Duplicates CHEMBL101262_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101262_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101262_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101262_t1.sdf

Formula	C₂₂H₂₂N₆O₅S
MW	482.51
InChIKey	GFACLLMIIHZOKD-GQYRCTTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.77
logP	3.5585
PSA	169.58
MR	126.729
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.76184
PM7_Total_Energy_ev	-5767.75064
PM7_Electronic_Energy_ev	-52702.05882
PM7_Dipole_Debye	4.32643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.565
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	430.02
PM7_COSMO_Volue_cubic_ang	538.57
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	7.565
PM7_Energy_Gap_ev	6.76
PM7_Global_Hardness_ev	3.38
PM7_Global_Softness_ev	0.2958579881656805
PM7_Chemical_Potential_ev	-4.185
PM7_Electronigativity_ev	4.185
PM7_Back_Donation_Energy_ev	-0.845
PM7_Electrophilicity_ev	2.5908616863905327
OPENEYE_Name	~{N}-[(3-amino-1~{H}-indazol-6-yl)methyl]-2-[3-[(3-methoxyphenyl)sulfonylamino]-2-oxo-1-pyridyl]acetamide
SMILES	c1cc(cc(c1)S(=O)(=O)Nc2cccn(c2=O)CC(=O)NCc3ccc4c(c3)[nH]nc4N)OC
Canonical_SMILES	COc1cccc(c1)S(=O)(=O)Nc1cccn(c1=O)CC(=O)NCc1ccc2c(c1)[nH]nc2N
InChI	1/C22H22N6O5S/c1-33-15-4-2-5-16(11-15)34(31,32)27-18-6-3-9-28(22(18)30)13-20(29)24-12-14-7-8-17-19(10-14)25-26-21(17)23/h2-11,27H,12-13H2,1H3,(H,24,29)(H3,23,25,26)/f/h24-25H,23H2
InChI_3D	1S/C22H22N6O5S/c1-33-15-4-2-5-16(11-15)34(31,32)27-18-6-3-9-28(22(18)30)13-20(29)24-12-14-7-8-17-19(10-14)25-26-21(17)23/h2-11,27H,12-13H2,1H3,(H,24,29)(H3,23,25,26)
AuxInfo	1/1/N:20,1,14,4,5,15,3,2,16,6,7,21,22,9,11,12,8,17,10,19,13,18,26,28,23,24,27,25,30,29,31,32,33,34/E:(31,32)/F:m/E:m/CRV:34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3d6;s6d8;s4d7;d5s7;s8;;s14;d14;d15;s17;;;s9;s19;s10;d13s23;s16s18s22;s13;s17;s19s21;d18;d19;;;s11s20;s12s27d31d32;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s20;s20;s20;s21;s21;s22;s22;s23;s26;s26;s27;s28;/rC:-6.9807,9.7472,0;.868,-.4979,0;;-7.8431,9.2409,0;-6.108,9.2484,0;.868,1.5137,0;-6.9689,7.7421,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-7.8417,8.2409,0;-6.0977,8.2433,0;2.6938,-.3126,0;-5.2168,3.9958,0;-5.2168,4.9958,0;-4.3448,3.4957,0;-4.3537,5.5009,0;-3.4817,5.0008,0;-1.7379,3.0007,0;-9.5737,8.2358,0;-.8675,1.5033,0;-2.6053,3.4982,0;2.6938,1.3168,0;3.2858,.5022,0;-3.4728,3.9957,0;3.0028,-1.2637,0;-4.3613,7.2509,0;-1.735,2.0008,0;-2.6186,5.5059,0;-.8733,3.5033,0;-4.7333,8.6153,0;-5.7257,6.8789,0;-8.7062,7.7383,0;-5.2295,7.7471,0;-6.9836,10.2472,0;.8677,-.9979,0;-.4327,-.2506,0;-8.2772,9.489,0;-5.6768,9.5015,0;.868,2.0137,0;-6.9682,7.2421,0;-5.6494,3.7452,0;-5.6505,5.2446,0;-4.3448,2.9957,0;-9.325,8.6696,0;-9.8224,7.8021,0;-10.0074,8.4846,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3566,3.932,0;-2.8541,3.0645,0;2.8483,1.7923,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-3.9294,7.5027,0;-2.1672,1.7495,0;
Duplicates	CHEMBL101262_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101262_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101262_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101262_t1.sdf