CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101974 (2123)

Formula C₂₃H₂₂BrN₅O₅S

MW 560.42

InChIKey PVHVKUAYRDIWEG-SWUIVHNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.17

logP 5.0268

PSA 157.7

MR 136.461

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.02459

PM7_Total_Energy_ev -5926.90706

PM7_Electronic_Energy_ev -55969.37359

PM7_Dipole_Debye 8.48302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 429.54

PM7_COSMO_Volue_cubic_ang 580.5

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 2.8364492795574425

OPENEYE_Name ~{N}-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[3-[(4-bromophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridyl]acetamide

SMILES c1cc(cc2c1c(no2)N)CNC(=O)Cn3c(ccc(c3=O)NS(=O)(=O)Cc4ccc(cc4)Br)C

Canonical_SMILES O=C(Cn1c(C)ccc(c1=O)NS(=O)(=O)Cc1ccc(cc1)Br)NCc1ccc2c(c1)onc2N

InChI 1/C23H22BrN5O5S/c1-14-2-9-19(28-35(32,33)13-15-3-6-17(24)7-4-15)23(31)29(14)12-21(30)26-11-16-5-8-18-20(10-16)34-27-22(18)25/h2-10,28H,11-13H2,1H3,(H2,25,27)(H,26,30)/f/h26H,25H2

InChI_3D 1S/C23H22BrN5O5S/c1-14-2-9-19(28-35(32,33)13-15-3-6-17(24)7-4-15)23(31)29(14)12-21(30)26-11-16-5-8-18-20(10-16)34-27-22(18)25/h2-10,28H,11-13H2,1H3,(H2,25,27)(H,26,30)

AuxInfo 1/1/N:20,15,3,4,2,5,6,1,14,7,21,23,22,17,9,10,12,8,16,11,19,13,18,35,26,28,24,27,25,30,29,31,32,33,34/E:(3,4)(6,7)(32,33)/F:m/E:m/CRV:35.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s3d4;s2d7;s7d8;s5d6;s8;;s14;d14;d15;s16;;s17;s10;s9;s19;d13;s17s18s23;s13;s16;s19s21;d18;d19;;;s11s24;s22s27d31d32;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s26;s27;s28;/rC:.868,-.4979,0;;-10.1915,4.1123,0;-11.0568,2.6085,0;-11.0628,4.6136,0;-11.9281,3.1098,0;.868,1.5137,0;1.736,-.0013,0;-10.193,3.1123,0;0,1.0058,0;1.736,1.0058,0;-11.9355,4.1149,0;2.6938,-.3126,0;-6.0785,3.4933,0;-5.2153,3.9984,0;-6.0784,2.4933,0;-4.3433,3.4983,0;-5.2065,1.9932,0;-2.5995,1.4982,0;-3.4803,4.0034,0;-.8675,1.5033,0;-9.3262,2.6135,0;-3.467,1.9957,0;3.2858,.5022,0;-4.3345,2.4932,0;3.0028,-1.2637,0;-7.5927,1.6161,0;-1.735,2.0008,0;-5.2065,.9932,0;-2.5966,.4982,0;-8.9582,1.2481,0;-7.9607,2.9816,0;2.6938,1.3168,0;-8.4595,2.1148,0;-12.8022,4.6137,0;.8677,-.9979,0;-.4327,-.2506,0;-9.7585,4.3623,0;-11.0554,2.1085,0;-11.062,5.1136,0;-12.36,2.8579,0;.868,2.0137,0;-6.5122,3.7421,0;-5.2175,4.4984,0;-3.7328,4.4349,0;-3.2277,3.5718,0;-3.0487,4.2559,0;-1.1162,1.0695,0;-.6187,1.937,0;-9.5756,2.1802,0;-9.0768,3.0469,0;-3.7157,1.562,0;-3.2183,2.4295,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-7.592,1.1161,0;-1.7364,2.5008,0;

Duplicates CHEMBL101974

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101974.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101974.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101974.sdf

Formula	C₂₃H₂₂BrN₅O₅S
MW	560.42
InChIKey	PVHVKUAYRDIWEG-SWUIVHNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.17
logP	5.0268
PSA	157.7
MR	136.461
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.02459
PM7_Total_Energy_ev	-5926.90706
PM7_Electronic_Energy_ev	-55969.37359
PM7_Dipole_Debye	8.48302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	429.54
PM7_COSMO_Volue_cubic_ang	580.5
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	2.8364492795574425
OPENEYE_Name	~{N}-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[3-[(4-bromophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridyl]acetamide
SMILES	c1cc(cc2c1c(no2)N)CNC(=O)Cn3c(ccc(c3=O)NS(=O)(=O)Cc4ccc(cc4)Br)C
Canonical_SMILES	O=C(Cn1c(C)ccc(c1=O)NS(=O)(=O)Cc1ccc(cc1)Br)NCc1ccc2c(c1)onc2N
InChI	1/C23H22BrN5O5S/c1-14-2-9-19(28-35(32,33)13-15-3-6-17(24)7-4-15)23(31)29(14)12-21(30)26-11-16-5-8-18-20(10-16)34-27-22(18)25/h2-10,28H,11-13H2,1H3,(H2,25,27)(H,26,30)/f/h26H,25H2
InChI_3D	1S/C23H22BrN5O5S/c1-14-2-9-19(28-35(32,33)13-15-3-6-17(24)7-4-15)23(31)29(14)12-21(30)26-11-16-5-8-18-20(10-16)34-27-22(18)25/h2-10,28H,11-13H2,1H3,(H2,25,27)(H,26,30)
AuxInfo	1/1/N:20,15,3,4,2,5,6,1,14,7,21,23,22,17,9,10,12,8,16,11,19,13,18,35,26,28,24,27,25,30,29,31,32,33,34/E:(3,4)(6,7)(32,33)/F:m/E:m/CRV:35.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s3d4;s2d7;s7d8;s5d6;s8;;s14;d14;d15;s16;;s17;s10;s9;s19;d13;s17s18s23;s13;s16;s19s21;d18;d19;;;s11s24;s22s27d31d32;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s26;s27;s28;/rC:.868,-.4979,0;;-10.1915,4.1123,0;-11.0568,2.6085,0;-11.0628,4.6136,0;-11.9281,3.1098,0;.868,1.5137,0;1.736,-.0013,0;-10.193,3.1123,0;0,1.0058,0;1.736,1.0058,0;-11.9355,4.1149,0;2.6938,-.3126,0;-6.0785,3.4933,0;-5.2153,3.9984,0;-6.0784,2.4933,0;-4.3433,3.4983,0;-5.2065,1.9932,0;-2.5995,1.4982,0;-3.4803,4.0034,0;-.8675,1.5033,0;-9.3262,2.6135,0;-3.467,1.9957,0;3.2858,.5022,0;-4.3345,2.4932,0;3.0028,-1.2637,0;-7.5927,1.6161,0;-1.735,2.0008,0;-5.2065,.9932,0;-2.5966,.4982,0;-8.9582,1.2481,0;-7.9607,2.9816,0;2.6938,1.3168,0;-8.4595,2.1148,0;-12.8022,4.6137,0;.8677,-.9979,0;-.4327,-.2506,0;-9.7585,4.3623,0;-11.0554,2.1085,0;-11.062,5.1136,0;-12.36,2.8579,0;.868,2.0137,0;-6.5122,3.7421,0;-5.2175,4.4984,0;-3.7328,4.4349,0;-3.2277,3.5718,0;-3.0487,4.2559,0;-1.1162,1.0695,0;-.6187,1.937,0;-9.5756,2.1802,0;-9.0768,3.0469,0;-3.7157,1.562,0;-3.2183,2.4295,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-7.592,1.1161,0;-1.7364,2.5008,0;
Duplicates	CHEMBL101974
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101974.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101974.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101974.sdf