CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100811_s0_p7 (855)

Formula C₂₁H₂₅BrN₅O₂

MW 459.36

InChIKey QDQHFTSJJASKSA-ABUMRJMLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 2.7565

PSA 83.74

MR 119.855

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.72557

PM7_Total_Energy_ev -4652.74828

PM7_Electronic_Energy_ev -36564.05499

PM7_Dipole_Debye 40.03718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.087

PM7_LUMO_Energy_ev -4.369

PM7_COSMO_Area_square_ang 453.6

PM7_COSMO_Volue_cubic_ang 497.56

PM7_Electron_Affinity_ev 4.369

PM7_Ionization_Energy_ev 10.087

PM7_Energy_Gap_ev 5.718

PM7_Global_Hardness_ev 2.859

PM7_Global_Softness_ev 0.3497726477789437

PM7_Chemical_Potential_ev -7.228

PM7_Electronigativity_ev 7.228

PM7_Back_Donation_Energy_ev -0.71475

PM7_Electrophilicity_ev 9.136758307100385

OPENEYE_Name [(2~{R})-3-[4-[[6-(2-bromoanilino)pyrimidin-4-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium

SMILES c1ccc(c(c1)Nc2cc(ncn2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)Br

Canonical_SMILES C[NH+](C[C@H](COc1ccc(cc1)Nc1ncnc(c1)Nc1ccccc1Br)O)C

InChI 1/C21H24BrN5O2/c1-27(2)12-16(28)13-29-17-9-7-15(8-10-17)25-20-11-21(24-14-23-20)26-19-6-4-3-5-18(19)22/h3-11,14,16,28H,12-13H2,1-2H3,(H2,23,24,25,26)/p+1/fC21H25BrN5O2/h25-27H/q+1

InChI_3D 1S/C21H24BrN5O2/c1-27(2)12-16(28)13-29-17-9-7-15(8-10-17)25-20-11-21(24-14-23-20)26-19-6-4-3-5-18(19)22/h3-11,14,16,28H,12-13H2,1-2H3,(H2,23,24,25,26)/p+1/t16-/m1/s1

AuxInfo 1/1/N:17,18,2,1,8,3,4,5,6,7,9,19,20,10,11,21,13,14,12,15,16,29,22,23,24,25,26,27,28/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;s4d5;d3;s6d7;d8s12;d9;s9;;;;;s19s20;d10s15;s10d16;s11s15;s12s16;s17s18s19;s21;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s27;s26;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;2.6025,-1.4924,0;-1.7393,2.9976,0;-.0043,3.0026,0;-1.7422,4.0028,0;-.0072,4.0078,0;2.6054,-3.4976,0;;1.7348,1.0051,0;-.8704,2.5026,0;1.7334,-1.9976,0;-.8762,4.513,0;1.7305,-3.0027,0;0,1.0051,0;.8674,-.4976,0;-4.8464,6.6355,0;-5.2164,8.0005,0;-3.4815,7.0055,0;-1.7465,6.0105,0;-2.614,6.508,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3489,7.503,0;-2.1165,7.3754,0;-.8791,5.513,0;.8659,-3.5053,0;3.9008,-1.7411,0;3.9085,-3.2405,0;2.6017,-.9924,0;-2.1712,2.7457,0;.4291,2.7532,0;-2.1767,4.2502,0;.4258,4.2578,0;2.6083,-3.9976,0;-.4327,-.2506,0;2.1685,1.2538,0;-4.4127,6.3867,0;-5.2802,6.8842,0;-5.0952,6.2018,0;-5.4651,7.5667,0;-4.9676,8.4342,0;-5.6501,8.2492,0;-3.2327,7.4392,0;-3.7302,6.5717,0;-1.4978,6.4442,0;-1.9953,5.5767,0;-2.8627,6.0742,0;-1.2998,1.2513,0;.4344,-1.7476,0;-2.3677,7.8077,0;-4.1002,7.9367,0;

Duplicates CHEMBL100811_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100811_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100811_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100811_s0_p7.sdf

Formula	C₂₁H₂₅BrN₅O₂
MW	459.36
InChIKey	QDQHFTSJJASKSA-ABUMRJMLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	2.7565
PSA	83.74
MR	119.855
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.72557
PM7_Total_Energy_ev	-4652.74828
PM7_Electronic_Energy_ev	-36564.05499
PM7_Dipole_Debye	40.03718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.087
PM7_LUMO_Energy_ev	-4.369
PM7_COSMO_Area_square_ang	453.6
PM7_COSMO_Volue_cubic_ang	497.56
PM7_Electron_Affinity_ev	4.369
PM7_Ionization_Energy_ev	10.087
PM7_Energy_Gap_ev	5.718
PM7_Global_Hardness_ev	2.859
PM7_Global_Softness_ev	0.3497726477789437
PM7_Chemical_Potential_ev	-7.228
PM7_Electronigativity_ev	7.228
PM7_Back_Donation_Energy_ev	-0.71475
PM7_Electrophilicity_ev	9.136758307100385
OPENEYE_Name	[(2~{R})-3-[4-[[6-(2-bromoanilino)pyrimidin-4-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium
SMILES	c1ccc(c(c1)Nc2cc(ncn2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)Br
Canonical_SMILES	C[NH+](C[C@H](COc1ccc(cc1)Nc1ncnc(c1)Nc1ccccc1Br)O)C
InChI	1/C21H24BrN5O2/c1-27(2)12-16(28)13-29-17-9-7-15(8-10-17)25-20-11-21(24-14-23-20)26-19-6-4-3-5-18(19)22/h3-11,14,16,28H,12-13H2,1-2H3,(H2,23,24,25,26)/p+1/fC21H25BrN5O2/h25-27H/q+1
InChI_3D	1S/C21H24BrN5O2/c1-27(2)12-16(28)13-29-17-9-7-15(8-10-17)25-20-11-21(24-14-23-20)26-19-6-4-3-5-18(19)22/h3-11,14,16,28H,12-13H2,1-2H3,(H2,23,24,25,26)/p+1/t16-/m1/s1
AuxInfo	1/1/N:17,18,2,1,8,3,4,5,6,7,9,19,20,10,11,21,13,14,12,15,16,29,22,23,24,25,26,27,28/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;s4d5;d3;s6d7;d8s12;d9;s9;;;;;s19s20;d10s15;s10d16;s11s15;s12s16;s17s18s19;s21;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s27;s26;/rC:3.4685,-1.9924,0;3.4744,-2.9924,0;2.6025,-1.4924,0;-1.7393,2.9976,0;-.0043,3.0026,0;-1.7422,4.0028,0;-.0072,4.0078,0;2.6054,-3.4976,0;;1.7348,1.0051,0;-.8704,2.5026,0;1.7334,-1.9976,0;-.8762,4.513,0;1.7305,-3.0027,0;0,1.0051,0;.8674,-.4976,0;-4.8464,6.6355,0;-5.2164,8.0005,0;-3.4815,7.0055,0;-1.7465,6.0105,0;-2.614,6.508,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3489,7.503,0;-2.1165,7.3754,0;-.8791,5.513,0;.8659,-3.5053,0;3.9008,-1.7411,0;3.9085,-3.2405,0;2.6017,-.9924,0;-2.1712,2.7457,0;.4291,2.7532,0;-2.1767,4.2502,0;.4258,4.2578,0;2.6083,-3.9976,0;-.4327,-.2506,0;2.1685,1.2538,0;-4.4127,6.3867,0;-5.2802,6.8842,0;-5.0952,6.2018,0;-5.4651,7.5667,0;-4.9676,8.4342,0;-5.6501,8.2492,0;-3.2327,7.4392,0;-3.7302,6.5717,0;-1.4978,6.4442,0;-1.9953,5.5767,0;-2.8627,6.0742,0;-1.2998,1.2513,0;.4344,-1.7476,0;-2.3677,7.8077,0;-4.1002,7.9367,0;
Duplicates	CHEMBL100811_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100811_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100811_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100811_s0_p7.sdf