CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191448_p0 (2533774)

Formula C₁₈H₂₂BrI₂N₃O₂

MW 646.1

InChIKey OLNSMUVIVOISRL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.11

logP 4.6803

PSA 57.36

MR 124.833

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.04656

PM7_Total_Energy_ev -4325.44901

PM7_Electronic_Energy_ev -34713.53557

PM7_Dipole_Debye 1.98873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 433.85

PM7_COSMO_Volue_cubic_ang 523.78

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -4.6365

PM7_Electronigativity_ev 4.6365

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 2.6471040820096046

OPENEYE_Name 4-bromo-~{N}-[2-[4-[3-(dimethylamino)propoxy]-3,5-diiodo-phenyl]ethyl]-1~{H}-pyrrole-2-carboxamide

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

Canonical_SMILES CN(CCCOc1c(I)cc(cc1I)CCNC(=O)c1[nH]cc(c1)Br)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)/f/h22H

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)

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:48nCCCCCCCCCCCCCCCCCCNNNOOBrIIHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.0634,2.496,0;-4.5304,4.1472,0;;1.3133,.9518,0;-4.3195,3.1644,0;-6.2268,3.7833,0;1.0015,0,0;-6.016,2.8005,0;-5.4851,4.4617,0;-.3065,.9518,0;-1.2577,1.2604,0;-7.2899,8.669,0;-8.9823,8.3007,0;-3.3684,2.8557,0;-7.6046,6.042,0;-2.4172,2.5471,0;-7.8172,7.0192,0;-7.3919,5.0649,0;.5008,1.5426,0;-1.466,2.2385,0;-8.0298,7.9963,0;-2.0006,.591,0;-7.1793,4.0878,0;1.5883,-.8097,0;-6.7569,2.1289,0;-5.6948,5.4394,0;-4.9585,2.0071,0;-4.1584,4.4814,0;-.2944,-.4041,0;1.789,1.1056,0;-7.6262,9.039,0;-6.9535,8.299,0;-6.9199,9.0053,0;-8.8301,8.777,0;-9.1345,7.8245,0;-9.4586,8.453,0;-3.5227,2.3801,0;-3.2141,3.3313,0;-8.0931,5.9357,0;-7.116,6.1483,0;-2.5715,2.0715,0;-2.2629,3.0227,0;-7.3286,7.1255,0;-8.3057,6.9129,0;-7.8805,4.9586,0;-6.9034,5.1712,0;.5,2.0426,0;-1.0946,2.5732,0;

Duplicates CHEMBL5191448_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191448_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191448_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191448_p0.sdf

Formula	C₁₈H₂₂BrI₂N₃O₂
MW	646.1
InChIKey	OLNSMUVIVOISRL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.11
logP	4.6803
PSA	57.36
MR	124.833
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.04656
PM7_Total_Energy_ev	-4325.44901
PM7_Electronic_Energy_ev	-34713.53557
PM7_Dipole_Debye	1.98873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	433.85
PM7_COSMO_Volue_cubic_ang	523.78
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-4.6365
PM7_Electronigativity_ev	4.6365
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	2.6471040820096046
OPENEYE_Name	4-bromo-~{N}-[2-[4-[3-(dimethylamino)propoxy]-3,5-diiodo-phenyl]ethyl]-1~{H}-pyrrole-2-carboxamide
SMILES	c1c(cc(c(c1I)OCCCN(C)C)I)CCNC(=O)c2cc(c[nH]2)Br
Canonical_SMILES	CN(CCCOc1c(I)cc(cc1I)CCNC(=O)c1[nH]cc(c1)Br)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)/f/h22H
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)
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:48nCCCCCCCCCCCCCCCCCCNNNOOBrIIHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.0634,2.496,0;-4.5304,4.1472,0;;1.3133,.9518,0;-4.3195,3.1644,0;-6.2268,3.7833,0;1.0015,0,0;-6.016,2.8005,0;-5.4851,4.4617,0;-.3065,.9518,0;-1.2577,1.2604,0;-7.2899,8.669,0;-8.9823,8.3007,0;-3.3684,2.8557,0;-7.6046,6.042,0;-2.4172,2.5471,0;-7.8172,7.0192,0;-7.3919,5.0649,0;.5008,1.5426,0;-1.466,2.2385,0;-8.0298,7.9963,0;-2.0006,.591,0;-7.1793,4.0878,0;1.5883,-.8097,0;-6.7569,2.1289,0;-5.6948,5.4394,0;-4.9585,2.0071,0;-4.1584,4.4814,0;-.2944,-.4041,0;1.789,1.1056,0;-7.6262,9.039,0;-6.9535,8.299,0;-6.9199,9.0053,0;-8.8301,8.777,0;-9.1345,7.8245,0;-9.4586,8.453,0;-3.5227,2.3801,0;-3.2141,3.3313,0;-8.0931,5.9357,0;-7.116,6.1483,0;-2.5715,2.0715,0;-2.2629,3.0227,0;-7.3286,7.1255,0;-8.3057,6.9129,0;-7.8805,4.9586,0;-6.9034,5.1712,0;.5,2.0426,0;-1.0946,2.5732,0;
Duplicates	CHEMBL5191448_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191448_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191448_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191448_p0.sdf