CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109490_p7 (10194)

Formula C₁₇H₂₄Br₂N₅O₂

MW 490.22

InChIKey YLDAAMRRCXMEJK-LXUJCEBHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.5431

PSA 106.39

MR 108.958

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.16471

PM7_Total_Energy_ev -4372.14695

PM7_Electronic_Energy_ev -36280.53933

PM7_Dipole_Debye 19.38101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.269

PM7_LUMO_Energy_ev -3.315

PM7_COSMO_Area_square_ang 400.7

PM7_COSMO_Volue_cubic_ang 492.98

PM7_Electron_Affinity_ev 3.315

PM7_Ionization_Energy_ev 11.269

PM7_Energy_Gap_ev 7.954

PM7_Global_Hardness_ev 3.977

PM7_Global_Softness_ev 0.25144581342720645

PM7_Chemical_Potential_ev -7.292

PM7_Electronigativity_ev 7.292

PM7_Back_Donation_Energy_ev -0.99425

PM7_Electrophilicity_ev 6.685097309529796

OPENEYE_Name 4-[(4-bromo-1~{H}-pyrrole-2-carbonyl)amino]butyl-[3-[(4-bromo-1~{H}-pyrrole-2-carbonyl)amino]propyl]ammonium

SMILES c1c(c[nH]c1C(=O)NCCCC[NH2+]CCCNC(=O)c2cc(c[nH]2)Br)Br

Canonical_SMILES Brc1c[nH]c(c1)C(=O)NCCC[NH2+]CCCCNC(=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)/p+1/fC17H24Br2N5O2/h20-22H/q+1

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)/p+1

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:50nCCCCCCCCCCCCCCCCCNNNNN+OOBrBrHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:;-12.5618,3.9596,0;1.3133,.9518,0;-13.8751,3.0078,0;1.0015,0,0;-13.5633,3.9596,0;-.3065,.9518,0;-12.2553,3.0078,0;-1.2577,1.2604,0;-11.3041,2.6992,0;-3.9029,1.2082,0;-4.8541,1.5169,0;-8.6588,2.7514,0;-2.9517,.8996,0;-5.8053,1.8255,0;-9.61,3.06,0;-7.7077,2.4427,0;.5008,1.5426,0;-13.0626,2.417,0;-2.0006,.591,0;-10.5612,3.3686,0;-6.7565,2.1341,0;-1.466,2.2385,0;-11.0958,1.7211,0;1.5883,-.8097,0;-14.1501,4.7693,0;-.2944,-.4041,0;-12.2673,4.3637,0;1.789,1.1056,0;-14.3508,2.854,0;-3.7486,1.6838,0;-4.0572,.7326,0;-5.0084,1.0413,0;-4.6998,1.9925,0;-8.5045,3.227,0;-8.8132,2.2758,0;-2.7974,1.3752,0;-3.106,.424,0;-5.9596,1.3499,0;-5.651,2.3011,0;-9.7643,2.5844,0;-9.4557,3.5356,0;-7.5533,2.9183,0;-7.862,1.9672,0;.5,2.0426,0;-13.0618,1.917,0;-1.8964,.102,0;-10.6654,3.8577,0;-6.9108,1.6585,0;-6.6022,2.6097,0;

Duplicates CHEMBL109490_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109490_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109490_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109490_p7.sdf

Formula	C₁₇H₂₄Br₂N₅O₂
MW	490.22
InChIKey	YLDAAMRRCXMEJK-LXUJCEBHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.5431
PSA	106.39
MR	108.958
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.16471
PM7_Total_Energy_ev	-4372.14695
PM7_Electronic_Energy_ev	-36280.53933
PM7_Dipole_Debye	19.38101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.269
PM7_LUMO_Energy_ev	-3.315
PM7_COSMO_Area_square_ang	400.7
PM7_COSMO_Volue_cubic_ang	492.98
PM7_Electron_Affinity_ev	3.315
PM7_Ionization_Energy_ev	11.269
PM7_Energy_Gap_ev	7.954
PM7_Global_Hardness_ev	3.977
PM7_Global_Softness_ev	0.25144581342720645
PM7_Chemical_Potential_ev	-7.292
PM7_Electronigativity_ev	7.292
PM7_Back_Donation_Energy_ev	-0.99425
PM7_Electrophilicity_ev	6.685097309529796
OPENEYE_Name	4-[(4-bromo-1~{H}-pyrrole-2-carbonyl)amino]butyl-[3-[(4-bromo-1~{H}-pyrrole-2-carbonyl)amino]propyl]ammonium
SMILES	c1c(c[nH]c1C(=O)NCCCC[NH2+]CCCNC(=O)c2cc(c[nH]2)Br)Br
Canonical_SMILES	Brc1c[nH]c(c1)C(=O)NCCC[NH2+]CCCCNC(=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)/p+1/fC17H24Br2N5O2/h20-22H/q+1
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)/p+1
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:50nCCCCCCCCCCCCCCCCCNNNNN+OOBrBrHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:;-12.5618,3.9596,0;1.3133,.9518,0;-13.8751,3.0078,0;1.0015,0,0;-13.5633,3.9596,0;-.3065,.9518,0;-12.2553,3.0078,0;-1.2577,1.2604,0;-11.3041,2.6992,0;-3.9029,1.2082,0;-4.8541,1.5169,0;-8.6588,2.7514,0;-2.9517,.8996,0;-5.8053,1.8255,0;-9.61,3.06,0;-7.7077,2.4427,0;.5008,1.5426,0;-13.0626,2.417,0;-2.0006,.591,0;-10.5612,3.3686,0;-6.7565,2.1341,0;-1.466,2.2385,0;-11.0958,1.7211,0;1.5883,-.8097,0;-14.1501,4.7693,0;-.2944,-.4041,0;-12.2673,4.3637,0;1.789,1.1056,0;-14.3508,2.854,0;-3.7486,1.6838,0;-4.0572,.7326,0;-5.0084,1.0413,0;-4.6998,1.9925,0;-8.5045,3.227,0;-8.8132,2.2758,0;-2.7974,1.3752,0;-3.106,.424,0;-5.9596,1.3499,0;-5.651,2.3011,0;-9.7643,2.5844,0;-9.4557,3.5356,0;-7.5533,2.9183,0;-7.862,1.9672,0;.5,2.0426,0;-13.0618,1.917,0;-1.8964,.102,0;-10.6654,3.8577,0;-6.9108,1.6585,0;-6.6022,2.6097,0;
Duplicates	CHEMBL109490_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109490_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109490_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109490_p7.sdf