CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109490_p0 (10193)

Formula C₁₇H₂₃Br₂N₅O₂

MW 489.21

InChIKey YLDAAMRRCXMEJK-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.9602

PSA 101.81

MR 107.7

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.02057

PM7_Total_Energy_ev -4364.99783

PM7_Electronic_Energy_ev -32979.05543

PM7_Dipole_Debye 3.11787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -0.253

PM7_COSMO_Area_square_ang 439.5

PM7_COSMO_Volue_cubic_ang 478.17

PM7_Electron_Affinity_ev 0.253

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 9.01

PM7_Global_Hardness_ev 4.505

PM7_Global_Softness_ev 0.22197558268590456

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -1.12625

PM7_Electrophilicity_ev 2.512604217536071

OPENEYE_Name 4-bromo-~{N}-[4-[3-[(4-bromo-1~{H}-pyrrole-2-carbonyl)amino]propylamino]butyl]-1~{H}-pyrrole-2-carboxamide

SMILES c1c(c[nH]c1C(=O)NCCCCNCCCNC(=O)c2cc(c[nH]2)Br)Br

Canonical_SMILES Brc1c[nH]c(c1)C(=O)NCCCNCCCCNC(=O)c1[nH]cc(c1)Br

InChI 1/C17H23Br2N5O2/c18-12-8-14(23-10-12)16(25)21-6-2-1-4-20-5-3-7-22-17(26)15-9-13(19)11-24-15/h8-11,20,23-24H,1-7H2,(H,21,25)(H,22,26)/f/h21-22H

InChI_3D 1S/C17H23Br2N5O2/c18-12-8-14(23-10-12)16(25)21-6-2-1-4-20-5-3-7-22-17(26)15-9-13(19)11-24-15/h8-11,20,23-24H,1-7H2,(H,21,25)(H,22,26)

AuxInfo 1/1/N:12,11,13,15,17,14,16,1,2,3,4,5,6,7,8,9,10,25,26,22,20,21,18,19,23,24/F:m/rA:49nCCCCCCCCCCCCCCCCCNNNNNOOBrBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d3;s2d4;d1;d2;s7;s8;;s11;;s11;s12;s13;s13;s3s7;s4s8;s9s14;s10s16;s15s17;d9;d10;s5;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;-11.24,-1.9807,0;1.3133,.9518,0;-11.0724,-3.5939,0;1.0015,0,0;-11.7408,-2.848,0;-.3065,.9518,0;-10.2625,-2.1911,0;-1.2577,1.2604,0;-9.5196,-1.5217,0;-3.9029,1.2082,0;-4.8541,1.5169,0;-8.2422,.7952,0;-2.9517,.8996,0;-5.8053,1.8255,0;-8.9851,.1258,0;-7.4993,1.4647,0;.5008,1.5426,0;-10.1545,-3.1857,0;-2.0006,.591,0;-9.7279,-.5436,0;-6.7565,2.1341,0;-1.466,2.2385,0;-8.5685,-1.8303,0;1.5883,-.8097,0;-12.7354,-2.9513,0;-.2944,-.4041,0;-11.4428,-1.5236,0;1.789,1.1056,0;-11.177,-4.0828,0;-3.7486,1.6838,0;-4.0572,.7326,0;-5.0084,1.0413,0;-4.6998,1.9925,0;-8.5769,1.1667,0;-7.9075,.4238,0;-2.7974,1.3752,0;-3.106,.424,0;-5.9596,1.3499,0;-5.651,2.3011,0;-8.6504,-.2456,0;-9.3198,.4972,0;-7.8341,1.8361,0;-7.1646,1.0932,0;.5,2.0426,0;-9.7211,-3.435,0;-1.8964,.102,0;-10.2035,-.3893,0;-6.8606,2.6231,0;

Duplicates CHEMBL109490_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109490_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109490_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109490_p0.sdf

Formula	C₁₇H₂₃Br₂N₅O₂
MW	489.21
InChIKey	YLDAAMRRCXMEJK-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.9602
PSA	101.81
MR	107.7
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.02057
PM7_Total_Energy_ev	-4364.99783
PM7_Electronic_Energy_ev	-32979.05543
PM7_Dipole_Debye	3.11787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-0.253
PM7_COSMO_Area_square_ang	439.5
PM7_COSMO_Volue_cubic_ang	478.17
PM7_Electron_Affinity_ev	0.253
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	9.01
PM7_Global_Hardness_ev	4.505
PM7_Global_Softness_ev	0.22197558268590456
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-1.12625
PM7_Electrophilicity_ev	2.512604217536071
OPENEYE_Name	4-bromo-~{N}-[4-[3-[(4-bromo-1~{H}-pyrrole-2-carbonyl)amino]propylamino]butyl]-1~{H}-pyrrole-2-carboxamide
SMILES	c1c(c[nH]c1C(=O)NCCCCNCCCNC(=O)c2cc(c[nH]2)Br)Br
Canonical_SMILES	Brc1c[nH]c(c1)C(=O)NCCCNCCCCNC(=O)c1[nH]cc(c1)Br
InChI	1/C17H23Br2N5O2/c18-12-8-14(23-10-12)16(25)21-6-2-1-4-20-5-3-7-22-17(26)15-9-13(19)11-24-15/h8-11,20,23-24H,1-7H2,(H,21,25)(H,22,26)/f/h21-22H
InChI_3D	1S/C17H23Br2N5O2/c18-12-8-14(23-10-12)16(25)21-6-2-1-4-20-5-3-7-22-17(26)15-9-13(19)11-24-15/h8-11,20,23-24H,1-7H2,(H,21,25)(H,22,26)
AuxInfo	1/1/N:12,11,13,15,17,14,16,1,2,3,4,5,6,7,8,9,10,25,26,22,20,21,18,19,23,24/F:m/rA:49nCCCCCCCCCCCCCCCCCNNNNNOOBrBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1d3;s2d4;d1;d2;s7;s8;;s11;;s11;s12;s13;s13;s3s7;s4s8;s9s14;s10s16;s15s17;d9;d10;s5;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;-11.24,-1.9807,0;1.3133,.9518,0;-11.0724,-3.5939,0;1.0015,0,0;-11.7408,-2.848,0;-.3065,.9518,0;-10.2625,-2.1911,0;-1.2577,1.2604,0;-9.5196,-1.5217,0;-3.9029,1.2082,0;-4.8541,1.5169,0;-8.2422,.7952,0;-2.9517,.8996,0;-5.8053,1.8255,0;-8.9851,.1258,0;-7.4993,1.4647,0;.5008,1.5426,0;-10.1545,-3.1857,0;-2.0006,.591,0;-9.7279,-.5436,0;-6.7565,2.1341,0;-1.466,2.2385,0;-8.5685,-1.8303,0;1.5883,-.8097,0;-12.7354,-2.9513,0;-.2944,-.4041,0;-11.4428,-1.5236,0;1.789,1.1056,0;-11.177,-4.0828,0;-3.7486,1.6838,0;-4.0572,.7326,0;-5.0084,1.0413,0;-4.6998,1.9925,0;-8.5769,1.1667,0;-7.9075,.4238,0;-2.7974,1.3752,0;-3.106,.424,0;-5.9596,1.3499,0;-5.651,2.3011,0;-8.6504,-.2456,0;-9.3198,.4972,0;-7.8341,1.8361,0;-7.1646,1.0932,0;.5,2.0426,0;-9.7211,-3.435,0;-1.8964,.102,0;-10.2035,-.3893,0;-6.8606,2.6231,0;
Duplicates	CHEMBL109490_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109490_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109490_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109490_p0.sdf