CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198071_p0 (2540982)

Formula C₃₅H₄₅N₇O₃

MW 611.79

InChIKey PFCXBSPERGYFFV-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.2

logP 6.302

PSA 109.5

MR 184.928

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.4062

PM7_Total_Energy_ev -7095.07063

PM7_Electronic_Energy_ev -82399.54144

PM7_Dipole_Debye 2.72735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.237

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 568.57

PM7_COSMO_Volue_cubic_ang 763.86

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.237

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -4.4255

PM7_Electronigativity_ev 4.4255

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 2.569205070182343

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]-3-pyridyl]acetic acid

SMILES c1cc2c(cc1c3c(c(c(nc3C)C)C(C(=O)O)OC(C)(C)C)N4CCC(CC4)(C)C)CCN(C2)c5c6cnn(c6ncn5)C

Canonical_SMILES Cc1nc(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/h43H

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)/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:26,27,30,31,32,28,29,33,1,2,18,20,21,22,23,24,3,4,19,5,13,14,10,7,9,6,8,11,12,34,15,16,17,35,25,37,38,36,39,40,41,42,44,43,45/E:(3,4,5)(6,7)(12,13)(15,16)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;/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;-2.724,-3.0107,0;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;-4.1108,-2.3902,0;3.0017,-5.0141,0;4.1196,-3.0647,0;-1.7109,-6.0063,0;-2.7153,-5.0107,0;-.7153,-5.002,0;5.7086,4.727,0;-1.724,-3.0063,0;-1.7153,-5.0063,0;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;-3.2278,-2.1469,0;-3.2202,-3.8789,0;-1.7197,-4.0063,0;-.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;-4.3633,-1.9586,0;-3.8582,-2.8217,0;-4.5423,-2.6427,0;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;-1.2109,-6.0041,0;-2.2109,-6.0085,0;-1.7087,-6.5063,0;-2.7131,-5.5107,0;-2.7175,-4.5107,0;-3.2153,-5.0129,0;-.7175,-4.502,0;-.7131,-5.5019,0;-.2153,-4.9998,0;6.0784,4.3905,0;5.3389,5.0636,0;6.0452,5.0968,0;-1.224,-3.0042,0;-3.7202,-3.8811,0;

Duplicates CHEMBL5198071_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198071_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198071_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198071_p0.sdf

Formula	C₃₅H₄₅N₇O₃
MW	611.79
InChIKey	PFCXBSPERGYFFV-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.2
logP	6.302
PSA	109.5
MR	184.928
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.4062
PM7_Total_Energy_ev	-7095.07063
PM7_Electronic_Energy_ev	-82399.54144
PM7_Dipole_Debye	2.72735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.237
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	568.57
PM7_COSMO_Volue_cubic_ang	763.86
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.237
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-4.4255
PM7_Electronigativity_ev	4.4255
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	2.569205070182343
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]-3-pyridyl]acetic acid
SMILES	c1cc2c(cc1c3c(c(c(nc3C)C)C(C(=O)O)OC(C)(C)C)N4CCC(CC4)(C)C)CCN(C2)c5c6cnn(c6ncn5)C
Canonical_SMILES	Cc1nc(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/h43H
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)/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:26,27,30,31,32,28,29,33,1,2,18,20,21,22,23,24,3,4,19,5,13,14,10,7,9,6,8,11,12,34,15,16,17,35,25,37,38,36,39,40,41,42,44,43,45/E:(3,4,5)(6,7)(12,13)(15,16)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;/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;-2.724,-3.0107,0;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;-4.1108,-2.3902,0;3.0017,-5.0141,0;4.1196,-3.0647,0;-1.7109,-6.0063,0;-2.7153,-5.0107,0;-.7153,-5.002,0;5.7086,4.727,0;-1.724,-3.0063,0;-1.7153,-5.0063,0;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;-3.2278,-2.1469,0;-3.2202,-3.8789,0;-1.7197,-4.0063,0;-.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;-4.3633,-1.9586,0;-3.8582,-2.8217,0;-4.5423,-2.6427,0;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;-1.2109,-6.0041,0;-2.2109,-6.0085,0;-1.7087,-6.5063,0;-2.7131,-5.5107,0;-2.7175,-4.5107,0;-3.2153,-5.0129,0;-.7175,-4.502,0;-.7131,-5.5019,0;-.2153,-4.9998,0;6.0784,4.3905,0;5.3389,5.0636,0;6.0452,5.0968,0;-1.224,-3.0042,0;-3.7202,-3.8811,0;
Duplicates	CHEMBL5198071_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198071_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198071_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198071_p0.sdf