CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197019_p7 (2539872)

Formula C₂₂H₂₂BrN₈O₂

MW 510.37

InChIKey ONYASORTFKFDEA-CMJMXIFZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.11

logP 3.773

PSA 134.2

MR 132.204

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 248.42595

PM7_Total_Energy_ev -5292.25743

PM7_Electronic_Energy_ev -43076.27386

PM7_Dipole_Debye 17.37239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.152

PM7_LUMO_Energy_ev -4.316

PM7_COSMO_Area_square_ang 476.19

PM7_COSMO_Volue_cubic_ang 525.34

PM7_Electron_Affinity_ev 4.316

PM7_Ionization_Energy_ev 10.152

PM7_Energy_Gap_ev 5.836

PM7_Global_Hardness_ev 2.918

PM7_Global_Softness_ev 0.3427004797806717

PM7_Chemical_Potential_ev -7.234

PM7_Electronigativity_ev 7.234

PM7_Back_Donation_Energy_ev -0.7295

PM7_Electrophilicity_ev 8.966887594242632

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

SMILES c1cc(cc2c1c(n[nH]2)NC(=O)C)c3cn(nn3)C4CC([NH2+]C4)C(=O)Nc5ccc(cc5)Br

Canonical_SMILES CC(=O)Nc1n[nH]c2c1ccc(c2)c1nnn(c1)[C@@H]1C[NH2+][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)/p+1/fC22H22BrN8O2/h24-27H/q+1

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)/p+1/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:55cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOBrHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-5.5926,3.1916,0;-8.0894,1.7413,0;2.6682,-1.6352,0;-4.9576,3.4042,0;

Duplicates CHEMBL5197019_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197019_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197019_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197019_p7.sdf

Formula	C₂₂H₂₂BrN₈O₂
MW	510.37
InChIKey	ONYASORTFKFDEA-CMJMXIFZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.11
logP	3.773
PSA	134.2
MR	132.204
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	248.42595
PM7_Total_Energy_ev	-5292.25743
PM7_Electronic_Energy_ev	-43076.27386
PM7_Dipole_Debye	17.37239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.152
PM7_LUMO_Energy_ev	-4.316
PM7_COSMO_Area_square_ang	476.19
PM7_COSMO_Volue_cubic_ang	525.34
PM7_Electron_Affinity_ev	4.316
PM7_Ionization_Energy_ev	10.152
PM7_Energy_Gap_ev	5.836
PM7_Global_Hardness_ev	2.918
PM7_Global_Softness_ev	0.3427004797806717
PM7_Chemical_Potential_ev	-7.234
PM7_Electronigativity_ev	7.234
PM7_Back_Donation_Energy_ev	-0.7295
PM7_Electrophilicity_ev	8.966887594242632
OPENEYE_Name	(2~{S},4~{S})-4-[4-(3-acetamido-1~{H}-indazol-6-yl)triazol-1-yl]-~{N}-(4-bromophenyl)pyrrolidin-1-ium-2-carboxamide
SMILES	c1cc(cc2c1c(n[nH]2)NC(=O)C)c3cn(nn3)C4CC([NH2+]C4)C(=O)Nc5ccc(cc5)Br
Canonical_SMILES	CC(=O)Nc1n[nH]c2c1ccc(c2)c1nnn(c1)[C@@H]1C[NH2+][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)/p+1/fC22H22BrN8O2/h24-27H/q+1
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)/p+1/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:55cCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOBrHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-5.5926,3.1916,0;-8.0894,1.7413,0;2.6682,-1.6352,0;-4.9576,3.4042,0;
Duplicates	CHEMBL5197019_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197019_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197019_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197019_p7.sdf