CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191448_p7 (2533775)

Formula C₁₈H₂₃BrI₂N₃O₂

MW 647.11

InChIKey OLNSMUVIVOISRL-ZMJRGRCONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.11

logP 3.2632

PSA 58.56

MR 126.091

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.1043

PM7_Total_Energy_ev -4332.56455

PM7_Electronic_Energy_ev -36776.56959

PM7_Dipole_Debye 16.21637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.998

PM7_LUMO_Energy_ev -3.95

PM7_COSMO_Area_square_ang 389.93

PM7_COSMO_Volue_cubic_ang 534.64

PM7_Electron_Affinity_ev 3.95

PM7_Ionization_Energy_ev 10.998

PM7_Energy_Gap_ev 7.048

PM7_Global_Hardness_ev 3.524

PM7_Global_Softness_ev 0.28376844494892167

PM7_Chemical_Potential_ev -7.474

PM7_Electronigativity_ev 7.474

PM7_Back_Donation_Energy_ev -0.881

PM7_Electrophilicity_ev 7.925748581157776

OPENEYE_Name 3-[4-[2-[(4-bromo-1~{H}-pyrrole-2-carbonyl)amino]ethyl]-2,6-diiodo-phenoxy]propyl-dimethyl-ammonium

SMILES c1c(cc(c(c1I)OCCC[NH+](C)C)I)CCNC(=O)c2cc(c[nH]2)Br

Canonical_SMILES O=C(c1[nH]cc(c1)Br)NCCc1cc(I)c(c(c1)I)OCCC[NH+](C)C

InChI 1/C18H22BrI2N3O2/c1-24(2)6-3-7-26-17-14(20)8-12(9-15(17)21)4-5-22-18(25)16-10-13(19)11-23-16/h8-11,23H,3-7H2,1-2H3,(H,22,25)/p+1/fC18H23BrI2N3O2/h22,24H/q+1

InChI_3D 1S/C18H22BrI2N3O2/c1-24(2)6-3-7-26-17-14(20)8-12(9-15(17)21)4-5-22-18(25)16-10-13(19)11-23-16/h8-11,23H,3-7H2,1-2H3,(H,22,25)/p+1

AuxInfo 1/1/N:12,13,15,14,16,17,18,1,2,3,4,5,7,8,9,10,6,11,24,25,26,20,19,21,22,23/E:(1,2)(8,9)(14,15)(20,21)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNN+OOBrIIHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;s3d4;s1d6;d2s6;d3;s10;;;s5;;s14;s15;s15;s4s10;s11s16;s12s13s17;d11;s6s18;s7;s8;s9;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:-2.1175,-3.0137,0;-.4199,-2.6548,0;;1.3133,.9518,0;-1.3756,-2.3432,0;-.9578,-4.3043,0;1.0015,0,0;-1.9135,-3.9927,0;-.2062,-3.637,0;-.3065,.9518,0;-1.2577,1.2604,0;3.3583,-5.5847,0;3.9953,-6.8474,0;-1.5839,-1.3651,0;1.1458,-5.9089,0;-1.7922,-.3871,0;2.0957,-6.2217,0;.196,-5.5961,0;.5008,1.5426,0;-2.0006,.591,0;3.0455,-6.5345,0;-1.466,2.2385,0;-.7538,-5.2833,0;1.5883,-.8097,0;-2.6583,-4.66,0;.7446,-3.947,0;-2.5929,-2.8587,0;-.049,-2.3195,0;-.2944,-.4041,0;1.789,1.1056,0;2.8834,-5.4283,0;3.8332,-5.7411,0;3.5147,-5.1098,0;3.8389,-7.3223,0;4.1517,-6.3724,0;4.4702,-7.0038,0;-1.0949,-1.261,0;-2.073,-1.4693,0;.9894,-6.3838,0;1.3023,-5.434,0;-1.3032,-.2829,0;-2.2813,-.4912,0;2.2521,-5.7468,0;1.9393,-6.6966,0;.0396,-6.071,0;.3524,-5.1212,0;.5,2.0426,0;-2.4761,.7453,0;2.8891,-7.0095,0;

Duplicates CHEMBL5191448_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191448_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191448_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191448_p7.sdf

Formula	C₁₈H₂₃BrI₂N₃O₂
MW	647.11
InChIKey	OLNSMUVIVOISRL-ZMJRGRCONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.11
logP	3.2632
PSA	58.56
MR	126.091
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.1043
PM7_Total_Energy_ev	-4332.56455
PM7_Electronic_Energy_ev	-36776.56959
PM7_Dipole_Debye	16.21637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.998
PM7_LUMO_Energy_ev	-3.95
PM7_COSMO_Area_square_ang	389.93
PM7_COSMO_Volue_cubic_ang	534.64
PM7_Electron_Affinity_ev	3.95
PM7_Ionization_Energy_ev	10.998
PM7_Energy_Gap_ev	7.048
PM7_Global_Hardness_ev	3.524
PM7_Global_Softness_ev	0.28376844494892167
PM7_Chemical_Potential_ev	-7.474
PM7_Electronigativity_ev	7.474
PM7_Back_Donation_Energy_ev	-0.881
PM7_Electrophilicity_ev	7.925748581157776
OPENEYE_Name	3-[4-[2-[(4-bromo-1~{H}-pyrrole-2-carbonyl)amino]ethyl]-2,6-diiodo-phenoxy]propyl-dimethyl-ammonium
SMILES	c1c(cc(c(c1I)OCCC[NH+](C)C)I)CCNC(=O)c2cc(c[nH]2)Br
Canonical_SMILES	O=C(c1[nH]cc(c1)Br)NCCc1cc(I)c(c(c1)I)OCCC[NH+](C)C
InChI	1/C18H22BrI2N3O2/c1-24(2)6-3-7-26-17-14(20)8-12(9-15(17)21)4-5-22-18(25)16-10-13(19)11-23-16/h8-11,23H,3-7H2,1-2H3,(H,22,25)/p+1/fC18H23BrI2N3O2/h22,24H/q+1
InChI_3D	1S/C18H22BrI2N3O2/c1-24(2)6-3-7-26-17-14(20)8-12(9-15(17)21)4-5-22-18(25)16-10-13(19)11-23-16/h8-11,23H,3-7H2,1-2H3,(H,22,25)/p+1
AuxInfo	1/1/N:12,13,15,14,16,17,18,1,2,3,4,5,7,8,9,10,6,11,24,25,26,20,19,21,22,23/E:(1,2)(8,9)(14,15)(20,21)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNN+OOBrIIHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;s3d4;s1d6;d2s6;d3;s10;;;s5;;s14;s15;s15;s4s10;s11s16;s12s13s17;d11;s6s18;s7;s8;s9;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:-2.1175,-3.0137,0;-.4199,-2.6548,0;;1.3133,.9518,0;-1.3756,-2.3432,0;-.9578,-4.3043,0;1.0015,0,0;-1.9135,-3.9927,0;-.2062,-3.637,0;-.3065,.9518,0;-1.2577,1.2604,0;3.3583,-5.5847,0;3.9953,-6.8474,0;-1.5839,-1.3651,0;1.1458,-5.9089,0;-1.7922,-.3871,0;2.0957,-6.2217,0;.196,-5.5961,0;.5008,1.5426,0;-2.0006,.591,0;3.0455,-6.5345,0;-1.466,2.2385,0;-.7538,-5.2833,0;1.5883,-.8097,0;-2.6583,-4.66,0;.7446,-3.947,0;-2.5929,-2.8587,0;-.049,-2.3195,0;-.2944,-.4041,0;1.789,1.1056,0;2.8834,-5.4283,0;3.8332,-5.7411,0;3.5147,-5.1098,0;3.8389,-7.3223,0;4.1517,-6.3724,0;4.4702,-7.0038,0;-1.0949,-1.261,0;-2.073,-1.4693,0;.9894,-6.3838,0;1.3023,-5.434,0;-1.3032,-.2829,0;-2.2813,-.4912,0;2.2521,-5.7468,0;1.9393,-6.6966,0;.0396,-6.071,0;.3524,-5.1212,0;.5,2.0426,0;-2.4761,.7453,0;2.8891,-7.0095,0;
Duplicates	CHEMBL5191448_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191448_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191448_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191448_p7.sdf