CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111385_p7 (12396)

Formula C₁₆H₂₀Br₄N₅O₂

MW 633.98

InChIKey JKRIHCKSJOMCRV-ICCIDGLJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 9

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 1

XLogP3 0

XLogP 4.07

logP 3.678

PSA 106.39

MR 119.551

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.53621

PM7_Total_Energy_ev -4640.30996

PM7_Electronic_Energy_ev -39169.68823

PM7_Dipole_Debye 24.21785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.355

PM7_LUMO_Energy_ev -3.019

PM7_COSMO_Area_square_ang 418.18

PM7_COSMO_Volue_cubic_ang 515.88

PM7_Electron_Affinity_ev 3.019

PM7_Ionization_Energy_ev 11.355

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -7.187

PM7_Electronigativity_ev 7.187

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 6.19637344049904

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

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

Canonical_SMILES Brc1[nH]c(cc1Br)C(=O)NCCC[NH2+]CCCNC(=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)/p+1/fC16H20Br4N5O2/h21-23H/q+1

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)/p+1

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:47nCCCCCCCCCCCCCCCCNNNNN+OOBrBrBrBrHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;-11.6106,3.651,0;1.0015,0,0;-12.6121,3.651,0;-.3065,.9518,0;-11.3041,2.6992,0;1.3133,.9518,0;-12.9239,2.6992,0;-1.2577,1.2604,0;-10.3529,2.3906,0;-3.9029,1.2082,0;-7.7077,2.4427,0;-2.9517,.8996,0;-8.6588,2.7514,0;-4.8541,1.5169,0;-6.7565,2.1341,0;.5008,1.5426,0;-12.1114,2.1084,0;-2.0006,.591,0;-9.61,3.06,0;-5.8053,1.8255,0;-1.466,2.2385,0;-10.1446,1.4125,0;1.5883,-.8097,0;-13.1989,4.4607,0;2.2648,1.2595,0;-13.8754,2.3915,0;-.2944,-.4041,0;-11.3162,4.0551,0;-4.0572,.7326,0;-3.7486,1.6838,0;-7.5533,2.9183,0;-7.862,1.9672,0;-2.7974,1.3752,0;-3.106,.424,0;-8.8132,2.2758,0;-8.5045,3.227,0;-5.0084,1.0413,0;-4.6998,1.9925,0;-6.6022,2.6097,0;-6.9108,1.6585,0;.5,2.0426,0;-12.1106,1.6084,0;-1.8964,.102,0;-9.7142,3.549,0;-5.9596,1.3499,0;-5.651,2.3011,0;

Duplicates CHEMBL111385_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111385_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111385_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111385_p7.sdf

Formula	C₁₆H₂₀Br₄N₅O₂
MW	633.98
InChIKey	JKRIHCKSJOMCRV-ICCIDGLJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	9
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	1
XLogP3	0
XLogP	4.07
logP	3.678
PSA	106.39
MR	119.551
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.53621
PM7_Total_Energy_ev	-4640.30996
PM7_Electronic_Energy_ev	-39169.68823
PM7_Dipole_Debye	24.21785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.355
PM7_LUMO_Energy_ev	-3.019
PM7_COSMO_Area_square_ang	418.18
PM7_COSMO_Volue_cubic_ang	515.88
PM7_Electron_Affinity_ev	3.019
PM7_Ionization_Energy_ev	11.355
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-7.187
PM7_Electronigativity_ev	7.187
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	6.19637344049904
OPENEYE_Name	bis[3-[(4,5-dibromo-1~{H}-pyrrole-2-carbonyl)amino]propyl]ammonium
SMILES	c1c(c([nH]c1C(=O)NCCC[NH2+]CCCNC(=O)c2cc(c([nH]2)Br)Br)Br)Br
Canonical_SMILES	Brc1[nH]c(cc1Br)C(=O)NCCC[NH2+]CCCNC(=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)/p+1/fC16H20Br4N5O2/h21-23H/q+1
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)/p+1
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:47nCCCCCCCCCCCCCCCCNNNNN+OOBrBrBrBrHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:;-11.6106,3.651,0;1.0015,0,0;-12.6121,3.651,0;-.3065,.9518,0;-11.3041,2.6992,0;1.3133,.9518,0;-12.9239,2.6992,0;-1.2577,1.2604,0;-10.3529,2.3906,0;-3.9029,1.2082,0;-7.7077,2.4427,0;-2.9517,.8996,0;-8.6588,2.7514,0;-4.8541,1.5169,0;-6.7565,2.1341,0;.5008,1.5426,0;-12.1114,2.1084,0;-2.0006,.591,0;-9.61,3.06,0;-5.8053,1.8255,0;-1.466,2.2385,0;-10.1446,1.4125,0;1.5883,-.8097,0;-13.1989,4.4607,0;2.2648,1.2595,0;-13.8754,2.3915,0;-.2944,-.4041,0;-11.3162,4.0551,0;-4.0572,.7326,0;-3.7486,1.6838,0;-7.5533,2.9183,0;-7.862,1.9672,0;-2.7974,1.3752,0;-3.106,.424,0;-8.8132,2.2758,0;-8.5045,3.227,0;-5.0084,1.0413,0;-4.6998,1.9925,0;-6.6022,2.6097,0;-6.9108,1.6585,0;.5,2.0426,0;-12.1106,1.6084,0;-1.8964,.102,0;-9.7142,3.549,0;-5.9596,1.3499,0;-5.651,2.3011,0;
Duplicates	CHEMBL111385_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111385_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111385_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111385_p7.sdf