CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111385_p0 (12395)

Formula C₁₆H₁₉Br₄N₅O₂

MW 632.97

InChIKey JKRIHCKSJOMCRV-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 9

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 1

XLogP3 0

XLogP 4.07

logP 5.0951

PSA 101.81

MR 118.293

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.18259

PM7_Total_Energy_ev -4632.54777

PM7_Electronic_Energy_ev -38284.87047

PM7_Dipole_Debye 8.93777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 416.19

PM7_COSMO_Volue_cubic_ang 519.67

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 2.7232357363603947

OPENEYE_Name 4,5-dibromo-~{N}-[3-[3-[(4,5-dibromo-1~{H}-pyrrole-2-carbonyl)amino]propylamino]propyl]-1~{H}-pyrrole-2-carboxamide

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

Canonical_SMILES Brc1[nH]c(cc1Br)C(=O)NCCCNCCCNC(=O)c1[nH]c(c(c1)Br)Br

InChI 1/C16H19Br4N5O2/c17-9-7-11(24-13(9)19)15(26)22-5-1-3-21-4-2-6-23-16(27)12-8-10(18)14(20)25-12/h7-8,21,24-25H,1-6H2,(H,22,26)(H,23,27)/f/h22-23H

InChI_3D 1S/C16H19Br4N5O2/c17-9-7-11(24-13(9)19)15(26)22-5-1-3-21-4-2-6-23-16(27)12-8-10(18)14(20)25-12/h7-8,21,24-25H,1-6H2,(H,22,26)(H,23,27)

AuxInfo 1/1/N:11,12,15,16,13,14,1,2,3,4,5,6,7,8,9,10,24,25,26,27,21,19,20,17,18,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)/gE:(1,2)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNNNOOBrBrBrBrHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s5;s6;;;s11;s12;s11;s12;s5s7;s6s8;s9s13;s10s14;s15s16;d9;d10;s3;s4;s7;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:;-10.2889,-2.2893,0;1.0015,0,0;-10.7896,-3.1566,0;-.3065,.9518,0;-9.3113,-2.4998,0;1.3133,.9518,0;-10.1212,-3.9025,0;-1.2577,1.2604,0;-8.5685,-1.8303,0;-3.9029,1.2082,0;-7.291,.4866,0;-2.9517,.8996,0;-8.0339,-.1828,0;-4.8541,1.5169,0;-6.5482,1.1561,0;.5008,1.5426,0;-9.2033,-3.4943,0;-2.0006,.591,0;-8.7768,-.8523,0;-5.8053,1.8255,0;-1.466,2.2385,0;-7.6173,-2.1389,0;1.5883,-.8097,0;-11.7843,-3.2599,0;2.2648,1.2595,0;-10.3305,-4.8804,0;-.2944,-.4041,0;-10.4916,-1.8323,0;-4.0572,.7326,0;-3.7486,1.6838,0;-7.6257,.8581,0;-6.9563,.1152,0;-2.7974,1.3752,0;-3.106,.424,0;-7.6992,-.5543,0;-8.3686,.1886,0;-5.0084,1.0413,0;-4.6998,1.9925,0;-6.8829,1.5275,0;-6.2134,.7846,0;.5,2.0426,0;-8.7699,-3.7436,0;-1.8964,.102,0;-9.2524,-.6979,0;-5.9094,2.3145,0;

Duplicates CHEMBL111385_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111385_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111385_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111385_p0.sdf

Formula	C₁₆H₁₉Br₄N₅O₂
MW	632.97
InChIKey	JKRIHCKSJOMCRV-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	9
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	1
XLogP3	0
XLogP	4.07
logP	5.0951
PSA	101.81
MR	118.293
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.18259
PM7_Total_Energy_ev	-4632.54777
PM7_Electronic_Energy_ev	-38284.87047
PM7_Dipole_Debye	8.93777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	416.19
PM7_COSMO_Volue_cubic_ang	519.67
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	2.7232357363603947
OPENEYE_Name	4,5-dibromo-~{N}-[3-[3-[(4,5-dibromo-1~{H}-pyrrole-2-carbonyl)amino]propylamino]propyl]-1~{H}-pyrrole-2-carboxamide
SMILES	c1c(c([nH]c1C(=O)NCCCNCCCNC(=O)c2cc(c([nH]2)Br)Br)Br)Br
Canonical_SMILES	Brc1[nH]c(cc1Br)C(=O)NCCCNCCCNC(=O)c1[nH]c(c(c1)Br)Br
InChI	1/C16H19Br4N5O2/c17-9-7-11(24-13(9)19)15(26)22-5-1-3-21-4-2-6-23-16(27)12-8-10(18)14(20)25-12/h7-8,21,24-25H,1-6H2,(H,22,26)(H,23,27)/f/h22-23H
InChI_3D	1S/C16H19Br4N5O2/c17-9-7-11(24-13(9)19)15(26)22-5-1-3-21-4-2-6-23-16(27)12-8-10(18)14(20)25-12/h7-8,21,24-25H,1-6H2,(H,22,26)(H,23,27)
AuxInfo	1/1/N:11,12,15,16,13,14,1,2,3,4,5,6,7,8,9,10,24,25,26,27,21,19,20,17,18,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)/gE:(1,2)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNNNOOBrBrBrBrHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;s5;s6;;;s11;s12;s11;s12;s5s7;s6s8;s9s13;s10s14;s15s16;d9;d10;s3;s4;s7;s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:;-10.2889,-2.2893,0;1.0015,0,0;-10.7896,-3.1566,0;-.3065,.9518,0;-9.3113,-2.4998,0;1.3133,.9518,0;-10.1212,-3.9025,0;-1.2577,1.2604,0;-8.5685,-1.8303,0;-3.9029,1.2082,0;-7.291,.4866,0;-2.9517,.8996,0;-8.0339,-.1828,0;-4.8541,1.5169,0;-6.5482,1.1561,0;.5008,1.5426,0;-9.2033,-3.4943,0;-2.0006,.591,0;-8.7768,-.8523,0;-5.8053,1.8255,0;-1.466,2.2385,0;-7.6173,-2.1389,0;1.5883,-.8097,0;-11.7843,-3.2599,0;2.2648,1.2595,0;-10.3305,-4.8804,0;-.2944,-.4041,0;-10.4916,-1.8323,0;-4.0572,.7326,0;-3.7486,1.6838,0;-7.6257,.8581,0;-6.9563,.1152,0;-2.7974,1.3752,0;-3.106,.424,0;-7.6992,-.5543,0;-8.3686,.1886,0;-5.0084,1.0413,0;-4.6998,1.9925,0;-6.8829,1.5275,0;-6.2134,.7846,0;.5,2.0426,0;-8.7699,-3.7436,0;-1.8964,.102,0;-9.2524,-.6979,0;-5.9094,2.3145,0;
Duplicates	CHEMBL111385_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111385_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111385_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111385_p0.sdf