CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191526 (2533862)

Formula C₁₇H₁₇BrN₆O

MW 401.27

InChIKey SNISXBMUWIJZHC-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 3.1504

PSA 77.15

MR 107.264

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.78884

PM7_Total_Energy_ev -3950.85728

PM7_Electronic_Energy_ev -29944.85475

PM7_Dipole_Debye 5.43741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 358.35

PM7_COSMO_Volue_cubic_ang 405.84

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.647

PM7_Electronigativity_ev 4.647

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 2.691252367896311

OPENEYE_Name 4-(3-bromo-2-pyridyl)-~{N}-(1~{H}-indazol-6-yl)piperazine-1-carboxamide

SMILES c1cc(c(nc1)N2CCN(CC2)C(=O)Nc3ccc4cn[nH]c4c3)Br

Canonical_SMILES O=C(N1CCN(CC1)c1ncccc1Br)Nc1ccc2c(c1)[nH]nc2

InChI 1/C17H17BrN6O/c18-14-2-1-5-19-16(14)23-6-8-24(9-7-23)17(25)21-13-4-3-12-11-20-22-15(12)10-13/h1-5,10-11H,6-9H2,(H,20,22)(H,21,25)/f/h21-22H

InChI_3D 1S/C17H17BrN6O/c18-14-2-1-5-19-16(14)23-6-8-24(9-7-23)17(25)21-13-4-3-12-11-20-22-15(12)10-13/h1-5,10-11H,6-9H2,(H,20,22)(H,21,25)

AuxInfo 1/1/N:1,4,2,3,6,14,15,16,17,5,7,8,10,11,9,12,13,25,18,19,23,20,21,22,24/E:(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNNNOBrHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s2s7;s5d8;s3d5;s4;d11;;;;s14;s15;d6s12;d7;s9s19;s12s14s15;s13s16s17;s10s13;d13;s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s20;s23;/rC:-6.9547,3.9855,0;.868,-.4979,0;;-6.9459,2.9855,0;.868,1.5137,0;-6.0871,4.4932,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-6.0784,2.488,0;-5.2108,2.9957,0;-1.732,1.0008,0;-3.4802,3.0032,0;-4.3432,1.4983,0;-2.6083,2.5032,0;-3.4713,.9983,0;-5.2108,4.0009,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3433,2.4983,0;-2.5995,1.4982,0;-.8675,1.5033,0;-1.7291,.0008,0;-6.074,1.4881,0;-7.3895,4.2323,0;.8677,-.9979,0;-.4327,-.2506,0;-7.3774,2.733,0;.868,2.0137,0;-6.0915,4.9932,0;2.8483,-.7881,0;-3.8034,3.3847,0;-3.1602,3.3874,0;-4.5133,1.0281,0;-4.8357,1.5846,0;-2.4395,2.9738,0;-2.1153,2.4197,0;-3.1502,.6149,0;-3.7923,.6149,0;2.8483,1.7923,0;-.8689,2.0033,0;

Duplicates CHEMBL5191526

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191526.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191526.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191526.sdf

Formula	C₁₇H₁₇BrN₆O
MW	401.27
InChIKey	SNISXBMUWIJZHC-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	3.1504
PSA	77.15
MR	107.264
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.78884
PM7_Total_Energy_ev	-3950.85728
PM7_Electronic_Energy_ev	-29944.85475
PM7_Dipole_Debye	5.43741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	358.35
PM7_COSMO_Volue_cubic_ang	405.84
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.647
PM7_Electronigativity_ev	4.647
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	2.691252367896311
OPENEYE_Name	4-(3-bromo-2-pyridyl)-~{N}-(1~{H}-indazol-6-yl)piperazine-1-carboxamide
SMILES	c1cc(c(nc1)N2CCN(CC2)C(=O)Nc3ccc4cn[nH]c4c3)Br
Canonical_SMILES	O=C(N1CCN(CC1)c1ncccc1Br)Nc1ccc2c(c1)[nH]nc2
InChI	1/C17H17BrN6O/c18-14-2-1-5-19-16(14)23-6-8-24(9-7-23)17(25)21-13-4-3-12-11-20-22-15(12)10-13/h1-5,10-11H,6-9H2,(H,20,22)(H,21,25)/f/h21-22H
InChI_3D	1S/C17H17BrN6O/c18-14-2-1-5-19-16(14)23-6-8-24(9-7-23)17(25)21-13-4-3-12-11-20-22-15(12)10-13/h1-5,10-11H,6-9H2,(H,20,22)(H,21,25)
AuxInfo	1/1/N:1,4,2,3,6,14,15,16,17,5,7,8,10,11,9,12,13,25,18,19,23,20,21,22,24/E:(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNNNOBrHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s2s7;s5d8;s3d5;s4;d11;;;;s14;s15;d6s12;d7;s9s19;s12s14s15;s13s16s17;s10s13;d13;s11;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s20;s23;/rC:-6.9547,3.9855,0;.868,-.4979,0;;-6.9459,2.9855,0;.868,1.5137,0;-6.0871,4.4932,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-6.0784,2.488,0;-5.2108,2.9957,0;-1.732,1.0008,0;-3.4802,3.0032,0;-4.3432,1.4983,0;-2.6083,2.5032,0;-3.4713,.9983,0;-5.2108,4.0009,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3433,2.4983,0;-2.5995,1.4982,0;-.8675,1.5033,0;-1.7291,.0008,0;-6.074,1.4881,0;-7.3895,4.2323,0;.8677,-.9979,0;-.4327,-.2506,0;-7.3774,2.733,0;.868,2.0137,0;-6.0915,4.9932,0;2.8483,-.7881,0;-3.8034,3.3847,0;-3.1602,3.3874,0;-4.5133,1.0281,0;-4.8357,1.5846,0;-2.4395,2.9738,0;-2.1153,2.4197,0;-3.1502,.6149,0;-3.7923,.6149,0;2.8483,1.7923,0;-.8689,2.0033,0;
Duplicates	CHEMBL5191526
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191526.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191526.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191526.sdf