CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103113_m2 (3209)

Formula C₂₃H₂₄Br₂NO₁₀

MW 634.25

InChIKey LPSLTOFLDCOMLQ-YNHREVPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.94

logP 3.9144

PSA 118.98

MR 132.229

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.50601

PM7_Total_Energy_ev -6723.83339

PM7_Electronic_Energy_ev -65439.86337

PM7_Dipole_Debye 12.36522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.198

PM7_LUMO_Energy_ev -3.617

PM7_COSMO_Area_square_ang 447.85

PM7_COSMO_Volue_cubic_ang 593.01

PM7_Electron_Affinity_ev 3.617

PM7_Ionization_Energy_ev 11.198

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -7.4075

PM7_Electronigativity_ev 7.4075

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 7.237970749241525

OPENEYE_Name 2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethyl-ammonium

SMILES c1(c(c(c(c2c1OCO2)OC)Br)C(=O)O)c3c(c(c(c4c3OCO4)OC)Br)C(=O)OCC[N+](C)(C)C

Canonical_SMILES COc1c(Br)c(C(=O)OCC[N+](C)(C)C)c(c2c1OCO2)c1c(C(=O)O)c(Br)c(c2c1OCO2)OC

InChI 1/C23H23Br2NO10/c1-26(2,3)6-7-32-23(29)13-11(17-21(36-9-34-17)19(31-5)15(13)25)10-12(22(27)28)14(24)18(30-4)20-16(10)33-8-35-20/h6-9H2,1-5H3/p+1/fC23H24Br2NO10/h27H/q+1

InChI_3D 1S/C23H23Br2NO10/c1-26(2,3)6-7-32-23(29)13-11(17-21(36-9-34-17)19(31-5)15(13)25)10-12(22(27)28)14(24)18(30-4)20-16(10)33-8-35-20/h6-9H2,1-5H3/p+1

AuxInfo 1/1/N:17,18,19,20,21,22,23,15,16,1,2,3,4,11,12,5,6,9,10,7,8,13,14,35,36,24,25,31,26,32,33,34,27,28,29,30/E:(1,2,3)(27,28)/F:17,18,19,20,21,22,23,15,16,1,2,3,4,11,12,5,6,9,10,7,8,13,14,35,36,24,31,25,26,32,33,34,27,28,29,30/E:(1,2,3)/CRV:26+1,28-1/rA:60nCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;s3;s4;;;;;;;;;s22;s17s18s19s22;d13;d14;s5s15;s6s16;s7s15;s8s16;s13;s9s20;s10s21;s14s23;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s31;/rC:.868,.5079,0;.868,2.2579,0;;0,2.7658,0;1.736,0,0;1.736,2.7658,0;1.736,-1.0071,0;1.736,3.7729,0;.868,-1.5037,0;.868,4.2695,0;0,-1.0058,0;0,3.7716,0;-1.5181,.8706,0;-.8675,2.2683,0;3.2858,-.5036,0;3.2858,3.2694,0;-5.202,.7809,0;-3.837,.4109,0;-4.832,2.1459,0;.0011,-3.0032,0;1.7332,5.77,0;-3.467,1.7759,0;-2.5995,2.2734,0;-4.3345,1.2784,0;-1.521,1.8706,0;-.8704,1.2683,0;2.6938,.311,0;2.6938,2.4548,0;2.6938,-1.3184,0;2.6938,4.0842,0;-2.3827,.3681,0;.8674,-2.5037,0;.8674,5.2695,0;-1.732,2.7708,0;-.8653,-1.507,0;-.8653,4.2728,0;3.6573,-.169,0;3.6574,-.8382,0;3.6573,2.9348,0;3.6574,3.604,0;-5.4507,1.2147,0;-5.6357,.5322,0;-4.9532,.3472,0;-4.2707,.1622,0;-3.4033,.6597,0;-3.5883,-.0228,0;-4.3982,2.3946,0;-5.2657,1.8971,0;-5.0807,2.5796,0;-.2486,-2.5701,0;-.432,-3.253,0;.2509,-3.4364,0;1.9834,5.3371,0;1.4829,6.2029,0;2.1661,6.0202,0;-3.7157,2.2096,0;-3.2183,1.3421,0;-2.3508,1.8396,0;-2.8483,2.7071,0;-2.3812,-.1319,0;

Duplicates CHEMBL103113_m2;CHEMBL1179868

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103113_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103113_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103113_m2.sdf

Formula	C₂₃H₂₄Br₂NO₁₀
MW	634.25
InChIKey	LPSLTOFLDCOMLQ-YNHREVPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.94
logP	3.9144
PSA	118.98
MR	132.229
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.50601
PM7_Total_Energy_ev	-6723.83339
PM7_Electronic_Energy_ev	-65439.86337
PM7_Dipole_Debye	12.36522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.198
PM7_LUMO_Energy_ev	-3.617
PM7_COSMO_Area_square_ang	447.85
PM7_COSMO_Volue_cubic_ang	593.01
PM7_Electron_Affinity_ev	3.617
PM7_Ionization_Energy_ev	11.198
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-7.4075
PM7_Electronigativity_ev	7.4075
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	7.237970749241525
OPENEYE_Name	2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethyl-ammonium
SMILES	c1(c(c(c(c2c1OCO2)OC)Br)C(=O)O)c3c(c(c(c4c3OCO4)OC)Br)C(=O)OCC[N+](C)(C)C
Canonical_SMILES	COc1c(Br)c(C(=O)OCC[N+](C)(C)C)c(c2c1OCO2)c1c(C(=O)O)c(Br)c(c2c1OCO2)OC
InChI	1/C23H23Br2NO10/c1-26(2,3)6-7-32-23(29)13-11(17-21(36-9-34-17)19(31-5)15(13)25)10-12(22(27)28)14(24)18(30-4)20-16(10)33-8-35-20/h6-9H2,1-5H3/p+1/fC23H24Br2NO10/h27H/q+1
InChI_3D	1S/C23H23Br2NO10/c1-26(2,3)6-7-32-23(29)13-11(17-21(36-9-34-17)19(31-5)15(13)25)10-12(22(27)28)14(24)18(30-4)20-16(10)33-8-35-20/h6-9H2,1-5H3/p+1
AuxInfo	1/1/N:17,18,19,20,21,22,23,15,16,1,2,3,4,11,12,5,6,9,10,7,8,13,14,35,36,24,25,31,26,32,33,34,27,28,29,30/E:(1,2,3)(27,28)/F:17,18,19,20,21,22,23,15,16,1,2,3,4,11,12,5,6,9,10,7,8,13,14,35,36,24,31,25,26,32,33,34,27,28,29,30/E:(1,2,3)/CRV:26+1,28-1/rA:60nCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s1;s2;d5;d6;s7;s8;s3d9;s4d10;s3;s4;;;;;;;;;s22;s17s18s19s22;d13;d14;s5s15;s6s16;s7s15;s8s16;s13;s9s20;s10s21;s14s23;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s31;/rC:.868,.5079,0;.868,2.2579,0;;0,2.7658,0;1.736,0,0;1.736,2.7658,0;1.736,-1.0071,0;1.736,3.7729,0;.868,-1.5037,0;.868,4.2695,0;0,-1.0058,0;0,3.7716,0;-1.5181,.8706,0;-.8675,2.2683,0;3.2858,-.5036,0;3.2858,3.2694,0;-5.202,.7809,0;-3.837,.4109,0;-4.832,2.1459,0;.0011,-3.0032,0;1.7332,5.77,0;-3.467,1.7759,0;-2.5995,2.2734,0;-4.3345,1.2784,0;-1.521,1.8706,0;-.8704,1.2683,0;2.6938,.311,0;2.6938,2.4548,0;2.6938,-1.3184,0;2.6938,4.0842,0;-2.3827,.3681,0;.8674,-2.5037,0;.8674,5.2695,0;-1.732,2.7708,0;-.8653,-1.507,0;-.8653,4.2728,0;3.6573,-.169,0;3.6574,-.8382,0;3.6573,2.9348,0;3.6574,3.604,0;-5.4507,1.2147,0;-5.6357,.5322,0;-4.9532,.3472,0;-4.2707,.1622,0;-3.4033,.6597,0;-3.5883,-.0228,0;-4.3982,2.3946,0;-5.2657,1.8971,0;-5.0807,2.5796,0;-.2486,-2.5701,0;-.432,-3.253,0;.2509,-3.4364,0;1.9834,5.3371,0;1.4829,6.2029,0;2.1661,6.0202,0;-3.7157,2.2096,0;-3.2183,1.3421,0;-2.3508,1.8396,0;-2.8483,2.7071,0;-2.3812,-.1319,0;
Duplicates	CHEMBL103113_m2;CHEMBL1179868
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103113_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103113_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103113_m2.sdf