CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198071_p7 (2540983)

Formula C₃₅H₄₅N₇O₃

MW 611.79

InChIKey PFCXBSPERGYFFV-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.02

logP 5.7211

PSA 110.75

MR 185.823

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.84412

PM7_Total_Energy_ev -7093.06927

PM7_Electronic_Energy_ev -82168.26343

PM7_Dipole_Debye 14.7771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.585

PM7_LUMO_Energy_ev -1.471

PM7_COSMO_Area_square_ang 566.72

PM7_COSMO_Volue_cubic_ang 759.58

PM7_Electron_Affinity_ev 1.471

PM7_Ionization_Energy_ev 7.585

PM7_Energy_Gap_ev 6.114

PM7_Global_Hardness_ev 3.057

PM7_Global_Softness_ev 0.32711808963035655

PM7_Chemical_Potential_ev -4.528

PM7_Electronigativity_ev 4.528

PM7_Back_Donation_Energy_ev -0.76425

PM7_Electrophilicity_ev 3.3534157670919202

OPENEYE_Name (2~{S})-2-~{tert}-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-[(2~{R})-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1~{H}-isoquinolin-6-yl]pyridin-1-ium-3-yl]acetate

SMILES c1cc2c(cc1c3c(c(c([nH+]c3C)C)C(C(=O)[O-])OC(C)(C)C)N4CCC(CC4)(C)C)CCN(C2)c5c6cnn(c6ncn5)C

Canonical_SMILES Cc1[nH+]c(C)c(c(c1c1ccc2c(c1)CCN(C2)c1ncnc2c1cnn2C)N1CCC(CC1)(C)C)[C@@H](C(=O)O)OC(C)(C)C

InChI 1/C35H45N7O3/c1-21-27(24-9-10-25-19-42(14-11-23(25)17-24)32-26-18-38-40(8)31(26)36-20-37-32)29(41-15-12-35(6,7)13-16-41)28(22(2)39-21)30(33(43)44)45-34(3,4)5/h9-10,17-18,20,30H,11-16,19H2,1-8H3,(H,43,44)/f/h39H

InChI_3D 1S/C35H45N7O3/c1-21-27(24-9-10-25-19-42(14-11-23(25)17-24)32-26-18-38-40(8)31(26)36-20-37-32)29(41-15-12-35(6,7)13-16-41)28(22(2)39-21)30(33(43)44)45-34(3,4)5/h9-10,17-18,20,30H,11-16,19H2,1-8H3,(H,43,44)/p+1/t30-/m0/s1

AuxInfo 1/1/N:26,27,30,31,32,28,29,33,1,2,18,20,21,22,23,24,3,4,19,5,13,14,10,7,9,6,8,11,12,34,15,16,17,35,25,37,38,36,39,40,41,42,43,44,45/E:(3,4,5)(6,7)(12,13)(15,16)(43,44)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s1d3;s7;s2;s3d9;;d8s11;s8;d11;d6;s6;;s10;s9;;;s18;s20;s21;s20s21;s13;s14;s25;s25;;;;;s11s17;s30s31s32;d4;d5s15;s5d16;d13s14;s15s33s36;s12s23s24;s16s19s22;d17;s17;s34s35;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s39;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.6201,3.1803,0;6.0984,1.4926,0;4.3647,2.5024,0;;-.8653,-.5013,0;1.7414,1.0089,0;1.7371,0,0;-1.7284,-2.0063,0;-.8653,-1.5013,0;-1.7373,-.0012,0;-2.6004,-1.5063,0;5.2395,3.0013,0;4.3535,1.4968,0;-.7208,-3.752,0;2.6039,-.5053,0;2.6125,1.5125,0;2.3968,-2.372,0;1.5337,-3.877,0;3.4805,-.0073,0;1.5248,-1.8719,0;.6617,-3.377,0;2.3968,-3.372,0;-1.7372,1.7488,0;-3.4635,-2.0114,0;3.0017,-5.0141,0;4.1196,-3.0647,0;-1.7077,-6.7563,0;-2.712,-5.7607,0;-.712,-5.7519,0;5.7086,4.727,0;-1.7208,-3.7563,0;-1.712,-5.7563,0;4.0344,4.0981,0;6.1009,2.4933,0;5.2247,.9944,0;-2.6093,-.5012,0;5.0355,3.9875,0;.6528,-2.3719,0;3.4848,1.0014,0;-.2246,-2.8838,0;-.217,-4.6158,0;-1.7164,-4.7563,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.1304,3.079,0;6.5304,1.2409,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;2.8893,-2.4583,0;2.5669,-1.9018,0;1.2138,-4.2613,0;1.8569,-4.2585,0;3.9733,.077,0;3.6487,-.4782,0;1.8458,-1.4886,0;1.2038,-1.4886,0;.1687,-3.2935,0;.493,-3.8477,0;-1.2372,1.7488,0;-2.2372,1.7488,0;-1.7372,2.2488,0;-3.716,-1.5798,0;-3.2109,-2.4429,0;-3.895,-2.2639,0;2.5325,-5.1869,0;3.1746,-5.4833,0;3.4709,-4.8413,0;4.2074,-3.557,0;4.0318,-2.5725,0;4.6118,-2.977,0;-1.2077,-6.7541,0;-2.2076,-6.7585,0;-1.7055,-7.2563,0;-2.7098,-6.2607,0;-2.7142,-5.2607,0;-3.212,-5.7629,0;-.7142,-5.2519,0;-.7098,-6.2519,0;-.212,-5.7498,0;6.0784,4.3905,0;5.3389,5.0636,0;6.0452,5.0968,0;-2.2208,-3.7585,0;-3.043,-.2524,0;

Duplicates CHEMBL5198071_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198071_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198071_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198071_p7.sdf

Formula	C₃₅H₄₅N₇O₃
MW	611.79
InChIKey	PFCXBSPERGYFFV-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.02
logP	5.7211
PSA	110.75
MR	185.823
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.84412
PM7_Total_Energy_ev	-7093.06927
PM7_Electronic_Energy_ev	-82168.26343
PM7_Dipole_Debye	14.7771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.585
PM7_LUMO_Energy_ev	-1.471
PM7_COSMO_Area_square_ang	566.72
PM7_COSMO_Volue_cubic_ang	759.58
PM7_Electron_Affinity_ev	1.471
PM7_Ionization_Energy_ev	7.585
PM7_Energy_Gap_ev	6.114
PM7_Global_Hardness_ev	3.057
PM7_Global_Softness_ev	0.32711808963035655
PM7_Chemical_Potential_ev	-4.528
PM7_Electronigativity_ev	4.528
PM7_Back_Donation_Energy_ev	-0.76425
PM7_Electrophilicity_ev	3.3534157670919202
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-[(2~{R})-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1~{H}-isoquinolin-6-yl]pyridin-1-ium-3-yl]acetate
SMILES	c1cc2c(cc1c3c(c(c([nH+]c3C)C)C(C(=O)[O-])OC(C)(C)C)N4CCC(CC4)(C)C)CCN(C2)c5c6cnn(c6ncn5)C
Canonical_SMILES	Cc1[nH+]c(C)c(c(c1c1ccc2c(c1)CCN(C2)c1ncnc2c1cnn2C)N1CCC(CC1)(C)C)[C@@H](C(=O)O)OC(C)(C)C
InChI	1/C35H45N7O3/c1-21-27(24-9-10-25-19-42(14-11-23(25)17-24)32-26-18-38-40(8)31(26)36-20-37-32)29(41-15-12-35(6,7)13-16-41)28(22(2)39-21)30(33(43)44)45-34(3,4)5/h9-10,17-18,20,30H,11-16,19H2,1-8H3,(H,43,44)/f/h39H
InChI_3D	1S/C35H45N7O3/c1-21-27(24-9-10-25-19-42(14-11-23(25)17-24)32-26-18-38-40(8)31(26)36-20-37-32)29(41-15-12-35(6,7)13-16-41)28(22(2)39-21)30(33(43)44)45-34(3,4)5/h9-10,17-18,20,30H,11-16,19H2,1-8H3,(H,43,44)/p+1/t30-/m0/s1
AuxInfo	1/1/N:26,27,30,31,32,28,29,33,1,2,18,20,21,22,23,24,3,4,19,5,13,14,10,7,9,6,8,11,12,34,15,16,17,35,25,37,38,36,39,40,41,42,43,44,45/E:(3,4,5)(6,7)(12,13)(15,16)(43,44)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s1d3;s7;s2;s3d9;;d8s11;s8;d11;d6;s6;;s10;s9;;;s18;s20;s21;s20s21;s13;s14;s25;s25;;;;;s11s17;s30s31s32;d4;d5s15;s5d16;d13s14;s15s33s36;s12s23s24;s16s19s22;d17;s17;s34s35;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s39;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.6201,3.1803,0;6.0984,1.4926,0;4.3647,2.5024,0;;-.8653,-.5013,0;1.7414,1.0089,0;1.7371,0,0;-1.7284,-2.0063,0;-.8653,-1.5013,0;-1.7373,-.0012,0;-2.6004,-1.5063,0;5.2395,3.0013,0;4.3535,1.4968,0;-.7208,-3.752,0;2.6039,-.5053,0;2.6125,1.5125,0;2.3968,-2.372,0;1.5337,-3.877,0;3.4805,-.0073,0;1.5248,-1.8719,0;.6617,-3.377,0;2.3968,-3.372,0;-1.7372,1.7488,0;-3.4635,-2.0114,0;3.0017,-5.0141,0;4.1196,-3.0647,0;-1.7077,-6.7563,0;-2.712,-5.7607,0;-.712,-5.7519,0;5.7086,4.727,0;-1.7208,-3.7563,0;-1.712,-5.7563,0;4.0344,4.0981,0;6.1009,2.4933,0;5.2247,.9944,0;-2.6093,-.5012,0;5.0355,3.9875,0;.6528,-2.3719,0;3.4848,1.0014,0;-.2246,-2.8838,0;-.217,-4.6158,0;-1.7164,-4.7563,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.1304,3.079,0;6.5304,1.2409,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;2.8893,-2.4583,0;2.5669,-1.9018,0;1.2138,-4.2613,0;1.8569,-4.2585,0;3.9733,.077,0;3.6487,-.4782,0;1.8458,-1.4886,0;1.2038,-1.4886,0;.1687,-3.2935,0;.493,-3.8477,0;-1.2372,1.7488,0;-2.2372,1.7488,0;-1.7372,2.2488,0;-3.716,-1.5798,0;-3.2109,-2.4429,0;-3.895,-2.2639,0;2.5325,-5.1869,0;3.1746,-5.4833,0;3.4709,-4.8413,0;4.2074,-3.557,0;4.0318,-2.5725,0;4.6118,-2.977,0;-1.2077,-6.7541,0;-2.2076,-6.7585,0;-1.7055,-7.2563,0;-2.7098,-6.2607,0;-2.7142,-5.2607,0;-3.212,-5.7629,0;-.7142,-5.2519,0;-.7098,-6.2519,0;-.212,-5.7498,0;6.0784,4.3905,0;5.3389,5.0636,0;6.0452,5.0968,0;-2.2208,-3.7585,0;-3.043,-.2524,0;
Duplicates	CHEMBL5198071_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198071_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198071_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198071_p7.sdf