CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197019_p0 (2539871)

Formula C₂₂H₂₁BrN₈O₂

MW 509.36

InChIKey ONYASORTFKFDEA-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.45

logP 3.5588

PSA 129.62

MR 131.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.60337

PM7_Total_Energy_ev -5285.71989

PM7_Electronic_Energy_ev -43167.01219

PM7_Dipole_Debye 5.22187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -0.959

PM7_COSMO_Area_square_ang 470.79

PM7_COSMO_Volue_cubic_ang 522.15

PM7_Electron_Affinity_ev 0.959

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -4.743

PM7_Electronigativity_ev 4.743

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 2.9725223308668074

OPENEYE_Name (2~{S},4~{S})-4-[4-(3-acetamido-1~{H}-indazol-6-yl)triazol-1-yl]-~{N}-(4-bromophenyl)pyrrolidine-2-carboxamide

SMILES c1cc(cc2c1c(n[nH]2)NC(=O)C)c3cn(nn3)C4CC(NC4)C(=O)Nc5ccc(cc5)Br

Canonical_SMILES CC(=O)Nc1n[nH]c2c1ccc(c2)c1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)Nc1ccc(cc1)Br

InChI 1/C22H21BrN8O2/c1-12(32)25-21-17-7-2-13(8-18(17)27-29-21)20-11-31(30-28-20)16-9-19(24-10-16)22(33)26-15-5-3-14(23)4-6-15/h2-8,11,16,19,24H,9-10H2,1H3,(H,26,33)(H2,25,27,29,32)/f/h25-27H

InChI_3D 1S/C22H21BrN8O2/c1-12(32)25-21-17-7-2-13(8-18(17)27-29-21)20-11-31(30-28-20)16-9-19(24-10-16)22(33)26-15-5-3-14(23)4-6-15/h2-8,11,16,19,24H,9-10H2,1H3,(H,26,33)(H2,25,27,29,32)/t16-,19-/m0/s1

AuxInfo 1/1/N:22,2,5,6,3,4,1,7,18,19,8,17,10,13,12,21,9,11,20,14,15,16,33,28,30,29,26,23,24,25,27,32,31/E:(3,4)(5,6)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2d7;s7d9;s3d4;s5d6;d8s10;s9;;;;;s16s18;s18s19;s17;s14;d15;d23;s11s24;s8s21s25;s19s20;s12s16;s15s17;d16;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s22;s22;s22;s26;s28;s29;s30;/rC:.868,-.4979,0;;-9.673,.8842,0;-8.5034,-.3973,0;-10.4155,.2065,0;-9.2458,-1.0749,0;.868,1.5137,0;-1.7803,1.0951,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-8.7208,.5788,0;-10.2056,-.7765,0;-.8675,1.5033,0;2.6938,-.3126,0;-7.029,.9504,0;3.9809,-1.4716,0;-5.1449,1.324,0;-4.1997,2.642,0;-5.7365,2.1301,0;-4.1947,1.6405,0;4.2899,-2.4227,0;-.9764,2.4988,0;3.2858,.5022,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.4554,1.8334,0;-5.1572,2.9458,0;-7.9821,1.253,0;3.0028,-1.2637,0;-6.8145,-.0263,0;4.6501,-.7285,0;-10.9442,-1.4506,0;.8677,-.9979,0;-.4327,-.2506,0;-9.7796,1.3727,0;-8.0266,-.5479,0;-10.8916,.3592,0;-9.1371,-1.563,0;.868,2.0137,0;-1.882,.6056,0;-4.9386,.8685,0;-5.5765,1.0715,0;-4.0988,3.1317,0;-3.7021,2.5925,0;-6.111,2.4614,0;-4.0876,1.1521,0;4.7654,-2.2682,0;4.4444,-2.8982,0;3.8143,-2.5772,0;2.8483,1.7923,0;-5.316,3.4199,0;-8.0894,1.7413,0;2.6682,-1.6352,0;

Duplicates CHEMBL5197019_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197019_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197019_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197019_p0.sdf

Formula	C₂₂H₂₁BrN₈O₂
MW	509.36
InChIKey	ONYASORTFKFDEA-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.45
logP	3.5588
PSA	129.62
MR	131.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.60337
PM7_Total_Energy_ev	-5285.71989
PM7_Electronic_Energy_ev	-43167.01219
PM7_Dipole_Debye	5.22187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-0.959
PM7_COSMO_Area_square_ang	470.79
PM7_COSMO_Volue_cubic_ang	522.15
PM7_Electron_Affinity_ev	0.959
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-4.743
PM7_Electronigativity_ev	4.743
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	2.9725223308668074
OPENEYE_Name	(2~{S},4~{S})-4-[4-(3-acetamido-1~{H}-indazol-6-yl)triazol-1-yl]-~{N}-(4-bromophenyl)pyrrolidine-2-carboxamide
SMILES	c1cc(cc2c1c(n[nH]2)NC(=O)C)c3cn(nn3)C4CC(NC4)C(=O)Nc5ccc(cc5)Br
Canonical_SMILES	CC(=O)Nc1n[nH]c2c1ccc(c2)c1nnn(c1)[C@@H]1CN[C@@H](C1)C(=O)Nc1ccc(cc1)Br
InChI	1/C22H21BrN8O2/c1-12(32)25-21-17-7-2-13(8-18(17)27-29-21)20-11-31(30-28-20)16-9-19(24-10-16)22(33)26-15-5-3-14(23)4-6-15/h2-8,11,16,19,24H,9-10H2,1H3,(H,26,33)(H2,25,27,29,32)/f/h25-27H
InChI_3D	1S/C22H21BrN8O2/c1-12(32)25-21-17-7-2-13(8-18(17)27-29-21)20-11-31(30-28-20)16-9-19(24-10-16)22(33)26-15-5-3-14(23)4-6-15/h2-8,11,16,19,24H,9-10H2,1H3,(H,26,33)(H2,25,27,29,32)/t16-,19-/m0/s1
AuxInfo	1/1/N:22,2,5,6,3,4,1,7,18,19,8,17,10,13,12,21,9,11,20,14,15,16,33,28,30,29,26,23,24,25,27,32,31/E:(3,4)(5,6)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s1;s2d7;s7d9;s3d4;s5d6;d8s10;s9;;;;;s16s18;s18s19;s17;s14;d15;d23;s11s24;s8s21s25;s19s20;s12s16;s15s17;d16;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s22;s22;s22;s26;s28;s29;s30;/rC:.868,-.4979,0;;-9.673,.8842,0;-8.5034,-.3973,0;-10.4155,.2065,0;-9.2458,-1.0749,0;.868,1.5137,0;-1.7803,1.0951,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-8.7208,.5788,0;-10.2056,-.7765,0;-.8675,1.5033,0;2.6938,-.3126,0;-7.029,.9504,0;3.9809,-1.4716,0;-5.1449,1.324,0;-4.1997,2.642,0;-5.7365,2.1301,0;-4.1947,1.6405,0;4.2899,-2.4227,0;-.9764,2.4988,0;3.2858,.5022,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.4554,1.8334,0;-5.1572,2.9458,0;-7.9821,1.253,0;3.0028,-1.2637,0;-6.8145,-.0263,0;4.6501,-.7285,0;-10.9442,-1.4506,0;.8677,-.9979,0;-.4327,-.2506,0;-9.7796,1.3727,0;-8.0266,-.5479,0;-10.8916,.3592,0;-9.1371,-1.563,0;.868,2.0137,0;-1.882,.6056,0;-4.9386,.8685,0;-5.5765,1.0715,0;-4.0988,3.1317,0;-3.7021,2.5925,0;-6.111,2.4614,0;-4.0876,1.1521,0;4.7654,-2.2682,0;4.4444,-2.8982,0;3.8143,-2.5772,0;2.8483,1.7923,0;-5.316,3.4199,0;-8.0894,1.7413,0;2.6682,-1.6352,0;
Duplicates	CHEMBL5197019_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197019_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197019_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197019_p0.sdf