CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199678_p7 (2542668)

Formula C₃₁H₄₂BrN₉O₃P

MW 699.61

InChIKey ZXLLALWXCFPNHL-AIQPCTMINA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.04

logP 5.4981

PSA 133.05

MR 190.827

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.44845

PM7_Total_Energy_ev -7325.15822

PM7_Electronic_Energy_ev -80034.61023

PM7_Dipole_Debye 35.65644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.114

PM7_LUMO_Energy_ev -3.58

PM7_COSMO_Area_square_ang 614.98

PM7_COSMO_Volue_cubic_ang 788.23

PM7_Electron_Affinity_ev 3.58

PM7_Ionization_Energy_ev 10.114

PM7_Energy_Gap_ev 6.534

PM7_Global_Hardness_ev 3.267

PM7_Global_Softness_ev 0.3060912151821243

PM7_Chemical_Potential_ev -6.847

PM7_Electronigativity_ev 6.847

PM7_Back_Donation_Energy_ev -0.81675

PM7_Electrophilicity_ev 7.174993725130089

OPENEYE_Name 5-bromo-~{N}4-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-ium-1-yl]-1-piperidyl]phenyl]pyrimidine-2,4-diamine

SMILES c1c(c(cc(c1Nc2ncc(c(n2)Nc3ccc4ncnn4c3P(=O)(C)C)Br)OC)N5CCC(CC5)[NH+]6CC(C6)COC)CC

Canonical_SMILES COC[C@@H]1C[N@@H+](C1)C1CCN(CC1)c1cc(OC)c(cc1CC)Nc1ncc(c(n1)Nc1ccc2n(c1P(=O)(C)C)ncn2)Br

InChI 1/C31H41BrN9O3P/c1-6-21-13-25(27(44-3)14-26(21)39-11-9-22(10-12-39)40-16-20(17-40)18-43-2)37-31-33-15-23(32)29(38-31)36-24-7-8-28-34-19-35-41(28)30(24)45(4,5)42/h7-8,13-15,19-20,22H,6,9-12,16-18H2,1-5H3,(H2,33,36,37,38)/p+1/fC31H42BrN9O3P/h36-37,40H/q+1

InChI_3D 1S/C31H41BrN9O3P/c1-6-21-13-25(27(44-3)14-26(21)39-11-9-22(10-12-39)40-16-20(17-40)18-43-2)37-31-33-15-23(32)29(38-31)36-24-7-8-28-34-19-35-41(28)30(24)45(4,5)42/h7-8,13-15,19-20,22H,6,9-12,16-18H2,1-5H3,(H2,33,36,37,38)/p+1

AuxInfo 1/1/N:25,27,26,28,29,30,14,13,17,18,19,20,1,2,3,21,22,31,4,23,5,24,9,15,7,6,8,11,10,16,12,45,32,33,34,40,39,35,37,38,36,41,43,42,44/E:(4,5)(9,10)(11,12)(16,17)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s1;s2d7;d3;s9;;;s11;d13;s14;d15;;;s17;s18;;;s21s22;s17s18;;;;;;s5s25;s23;s3d12;s4d11;d4;d10s12;s11s16s34;s6s19s20;s21s22s24;s7s12;s10s15;;s8s26;s27s31;s16s28s29d41;s9;s1;s2;s3;s4;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s39;s40;s38;/rC:-1.7328,3.7451,0;.0036,2.7425,0;-4.1161,-1.3864,0;3.2858,-.5036,0;-.8661,4.2439,0;.0022,3.7477,0;-1.7314,2.7399,0;-.8631,2.2335,0;-3.245,-1.8877,0;-2.381,-1.3841,0;1.736,0,0;-3.2508,.1172,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;2.6107,4.2604,0;1.7388,5.7605,0;1.7416,3.7553,0;.8697,5.2553,0;4.1404,6.5659,0;3.5403,7.8464,0;4.4806,7.5062,0;2.6048,5.2605,0;-.8701,6.9939,0;-1.727,.7322,0;5.7563,11.0325,0;1.867,-3.2543,0;-.133,-3.2531,0;-.8686,5.9939,0;5.0759,9.1518,0;-4.1233,-.3815,0;2.6938,.311,0;2.6938,-1.3184,0;-2.3797,-.3841,0;1.736,-1.0071,0;.8667,4.2502,0;3.2002,6.9061,0;-3.2482,1.8672,0;-1.5143,-1.8829,0;.8664,-4.2537,0;-.8617,1.2335,0;5.4161,10.0922,0;.867,-3.2537,0;-3.2422,-2.8877,0;-2.1659,3.9951,0;.4377,2.4944,0;-4.5481,-1.6383,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;3.1026,4.3496,0;2.7835,3.7913,0;1.4166,6.1429,0;2.0598,6.1438,0;2.0649,3.3739,0;1.4228,3.3701,0;.3772,5.169,0;.6983,5.725,0;4.6106,6.3958,0;3.9704,6.0957,0;3.0702,8.0164,0;3.7104,8.3165,0;4.9508,7.3361,0;3.0976,5.1755,0;-.3701,6.9946,0;-1.3701,6.9932,0;-.8708,7.4939,0;-1.9776,1.1649,0;-1.4763,.2996,0;-2.1596,.4816,0;5.2861,11.2026,0;6.2265,10.8624,0;5.9264,11.5027,0;1.8673,-2.7543,0;1.8667,-3.7543,0;2.367,-3.2545,0;-.1333,-3.7531,0;-.1327,-2.7531,0;-.633,-3.2529,0;-.3686,5.9946,0;-1.3686,5.9932,0;4.6058,9.3219,0;5.5461,8.9817,0;-3.6809,2.1178,0;-1.5136,-2.3829,0;2.73,7.0762,0;

Duplicates CHEMBL5199678_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199678_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199678_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199678_p7.sdf

Formula	C₃₁H₄₂BrN₉O₃P
MW	699.61
InChIKey	ZXLLALWXCFPNHL-AIQPCTMINA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.04
logP	5.4981
PSA	133.05
MR	190.827
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.44845
PM7_Total_Energy_ev	-7325.15822
PM7_Electronic_Energy_ev	-80034.61023
PM7_Dipole_Debye	35.65644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.114
PM7_LUMO_Energy_ev	-3.58
PM7_COSMO_Area_square_ang	614.98
PM7_COSMO_Volue_cubic_ang	788.23
PM7_Electron_Affinity_ev	3.58
PM7_Ionization_Energy_ev	10.114
PM7_Energy_Gap_ev	6.534
PM7_Global_Hardness_ev	3.267
PM7_Global_Softness_ev	0.3060912151821243
PM7_Chemical_Potential_ev	-6.847
PM7_Electronigativity_ev	6.847
PM7_Back_Donation_Energy_ev	-0.81675
PM7_Electrophilicity_ev	7.174993725130089
OPENEYE_Name	5-bromo-~{N}4-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-ium-1-yl]-1-piperidyl]phenyl]pyrimidine-2,4-diamine
SMILES	c1c(c(cc(c1Nc2ncc(c(n2)Nc3ccc4ncnn4c3P(=O)(C)C)Br)OC)N5CCC(CC5)[NH+]6CC(C6)COC)CC
Canonical_SMILES	COC[C@@H]1C[N@@H+](C1)C1CCN(CC1)c1cc(OC)c(cc1CC)Nc1ncc(c(n1)Nc1ccc2n(c1P(=O)(C)C)ncn2)Br
InChI	1/C31H41BrN9O3P/c1-6-21-13-25(27(44-3)14-26(21)39-11-9-22(10-12-39)40-16-20(17-40)18-43-2)37-31-33-15-23(32)29(38-31)36-24-7-8-28-34-19-35-41(28)30(24)45(4,5)42/h7-8,13-15,19-20,22H,6,9-12,16-18H2,1-5H3,(H2,33,36,37,38)/p+1/fC31H42BrN9O3P/h36-37,40H/q+1
InChI_3D	1S/C31H41BrN9O3P/c1-6-21-13-25(27(44-3)14-26(21)39-11-9-22(10-12-39)40-16-20(17-40)18-43-2)37-31-33-15-23(32)29(38-31)36-24-7-8-28-34-19-35-41(28)30(24)45(4,5)42/h7-8,13-15,19-20,22H,6,9-12,16-18H2,1-5H3,(H2,33,36,37,38)/p+1
AuxInfo	1/1/N:25,27,26,28,29,30,14,13,17,18,19,20,1,2,3,21,22,31,4,23,5,24,9,15,7,6,8,11,10,16,12,45,32,33,34,40,39,35,37,38,36,41,43,42,44/E:(4,5)(9,10)(11,12)(16,17)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s1;s2d7;d3;s9;;;s11;d13;s14;d15;;;s17;s18;;;s21s22;s17s18;;;;;;s5s25;s23;s3d12;s4d11;d4;d10s12;s11s16s34;s6s19s20;s21s22s24;s7s12;s10s15;;s8s26;s27s31;s16s28s29d41;s9;s1;s2;s3;s4;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s39;s40;s38;/rC:-1.7328,3.7451,0;.0036,2.7425,0;-4.1161,-1.3864,0;3.2858,-.5036,0;-.8661,4.2439,0;.0022,3.7477,0;-1.7314,2.7399,0;-.8631,2.2335,0;-3.245,-1.8877,0;-2.381,-1.3841,0;1.736,0,0;-3.2508,.1172,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;2.6107,4.2604,0;1.7388,5.7605,0;1.7416,3.7553,0;.8697,5.2553,0;4.1404,6.5659,0;3.5403,7.8464,0;4.4806,7.5062,0;2.6048,5.2605,0;-.8701,6.9939,0;-1.727,.7322,0;5.7563,11.0325,0;1.867,-3.2543,0;-.133,-3.2531,0;-.8686,5.9939,0;5.0759,9.1518,0;-4.1233,-.3815,0;2.6938,.311,0;2.6938,-1.3184,0;-2.3797,-.3841,0;1.736,-1.0071,0;.8667,4.2502,0;3.2002,6.9061,0;-3.2482,1.8672,0;-1.5143,-1.8829,0;.8664,-4.2537,0;-.8617,1.2335,0;5.4161,10.0922,0;.867,-3.2537,0;-3.2422,-2.8877,0;-2.1659,3.9951,0;.4377,2.4944,0;-4.5481,-1.6383,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;3.1026,4.3496,0;2.7835,3.7913,0;1.4166,6.1429,0;2.0598,6.1438,0;2.0649,3.3739,0;1.4228,3.3701,0;.3772,5.169,0;.6983,5.725,0;4.6106,6.3958,0;3.9704,6.0957,0;3.0702,8.0164,0;3.7104,8.3165,0;4.9508,7.3361,0;3.0976,5.1755,0;-.3701,6.9946,0;-1.3701,6.9932,0;-.8708,7.4939,0;-1.9776,1.1649,0;-1.4763,.2996,0;-2.1596,.4816,0;5.2861,11.2026,0;6.2265,10.8624,0;5.9264,11.5027,0;1.8673,-2.7543,0;1.8667,-3.7543,0;2.367,-3.2545,0;-.1333,-3.7531,0;-.1327,-2.7531,0;-.633,-3.2529,0;-.3686,5.9946,0;-1.3686,5.9932,0;4.6058,9.3219,0;5.5461,8.9817,0;-3.6809,2.1178,0;-1.5136,-2.3829,0;2.73,7.0762,0;
Duplicates	CHEMBL5199678_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199678_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199678_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199678_p7.sdf