CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186620_p0 (2528476)

Formula C₄₀H₅₄N₁₂O₂

MW 734.95

InChIKey UFPGZZSQHJAWBE-DBVKRTKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 54

Number_Rings 8

Number_Bonds 115

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 5.71

logP 6.2166

PSA 125.91

MR 221.501

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.17293

PM7_Total_Energy_ev -8463.19299

PM7_Electronic_Energy_ev -100972.78805

PM7_Dipole_Debye 6.07731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 758.75

PM7_COSMO_Volue_cubic_ang 911.09

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -4.5915

PM7_Electronigativity_ev 4.5915

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 2.6955468929804374

OPENEYE_Name 1-[5-~{tert}-butyl-2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[[3-[(1~{R},2~{S})-2-methyl-1-piperidyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]tetralin-1-yl]urea

SMILES c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5C)NC(=O)Nc6cc(nn6c7cnn(c7)CCN8CCN(CC8)C)C(C)(C)C

Canonical_SMILES CN1CCN(CC1)CCn1ncc(c1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCC[C@@H]1C)C(C)(C)C

InChI 1/C40H54N12O2/c1-28-10-8-9-17-50(28)39-45-44-36-16-13-30(27-51(36)39)54-34-15-14-33(31-11-6-7-12-32(31)34)42-38(53)43-37-24-35(40(2,3)4)46-52(37)29-25-41-49(26-29)23-22-48-20-18-47(5)19-21-48/h6-7,11-13,16,24-28,33-34H,8-10,14-15,17-23H2,1-5H3,(H2,42,43,53)/f/h42-43H

InChI_3D 1S/C40H54N12O2/c1-28-10-8-9-17-50(28)39-45-44-36-16-13-30(27-51(36)39)54-34-15-14-33(31-11-6-7-12-32(31)34)42-38(53)43-37-24-35(40(2,3)4)46-52(37)29-25-41-49(26-29)23-22-48-20-18-47(5)19-21-48/h6-7,11-13,16,24-28,33-34H,8-10,14-15,17-23H2,1-5H3,(H2,42,43,53)/t28-,33-,34+/m0/s1

AuxInfo 1/1/N:33,34,35,36,37,1,2,20,21,24,3,4,16,22,23,15,25,26,27,28,29,39,38,5,6,7,17,32,10,18,8,9,30,31,11,13,12,19,14,40,41,52,51,43,44,42,49,50,45,48,47,46,53,54/E:(2,3,4)(18,19)(20,21)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;s6d7;s5;d5;;;s13;d15;;s16d17;;;s20;;s22;s20;s21;;;s26;s27;s8s22;s9s23;s24;s32;;;;;;s38;s11s34s35s36;d6;d11;d13;d14s43;s7s38s41;s10s12s42;s13s14s17;s14s25s32;s26s27s37;s28s29s39;s12s19;s19s30;d19;s18s31;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s51;s52;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-5.2895,-2.6111,0;-8.1706,-1.347,0;-8.6739,-2.8843,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-7.8619,-2.2981,0;-5.6012,-3.5612,0;-6.0995,-2.0222,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-5.2313,-.5235,0;3.6242,4.1798,0;2.6454,3.9748,0;-3.3715,.4042,0;-2.381,.2299,0;4.2954,3.4386,0;2.3347,3.0188,0;-13.5111,-4.5081,0;-14.0445,-2.8574,0;-12.5547,-4.1991,0;-13.0881,-2.5483,0;-3.7129,1.3492,0;-1.732,1.0008,0;3.9848,2.4826,0;4.0236,1.4833,0;-3.7635,-4.3889,0;-5.3814,-5.5647,0;-3.9845,-5.7858,0;-15.2029,-4.1433,0;-10.4354,-2.6026,0;-11.387,-2.9101,0;-4.5724,-4.9768,0;-9.1709,-1.3405,0;-6.6016,-3.5643,0;2.6938,-.3126,0;3.2858,.5022,0;-9.4839,-2.2951,0;-6.9114,-2.6087,0;1.736,1.0058,0;3.0029,2.2678,0;-14.2513,-3.8358,0;-12.3385,-3.2176,0;-6.098,-1.0222,0;-5.2298,.4765,0;-4.366,-1.0248,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-3.9012,3.1457,0;-.9361,2.62,0;-4.8137,-2.4573,0;-7.8753,-.9435,0;-8.6748,-3.3843,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.0479,4.4452,0;3.4373,4.6436,0;2.6289,4.4745,0;2.1503,4.0449,0;-3.3718,-.0958,0;-3.8641,.3181,0;-1.9483,-.0205,0;-2.5522,-.2399,0;4.7371,3.2043,0;4.6025,3.8332,0;1.8937,3.2544,0;2.0253,2.626,0;-13.9062,-4.8146,0;-13.2775,-4.9502,0;-14.1138,-2.3622,0;-14.5442,-2.8401,0;-12.4869,-4.6944,0;-12.0551,-4.2192,0;-12.6948,-2.2396,0;-13.323,-2.1069,0;-4.0341,1.7324,0;-1.4104,.6179,0;4.4801,2.414,0;3.524,1.4639,0;4.5232,1.5027,0;4.043,.9837,0;-4.0574,-3.9845,0;-3.4695,-4.7934,0;-3.359,-4.095,0;-5.0874,-5.9692,0;-5.6753,-5.1602,0;-5.7858,-5.8587,0;-3.5801,-5.4918,0;-4.389,-6.0797,0;-3.6906,-6.1902,0;-15.3566,-3.6675,0;-15.0491,-4.619,0;-15.6786,-4.297,0;-10.2817,-3.0784,0;-10.5892,-2.1269,0;-11.5407,-2.4344,0;-11.2332,-3.3859,0;-6.5307,-.7716,0;-5.6624,.7272,0;

Duplicates CHEMBL5186620_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186620_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186620_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186620_p0.sdf

Formula	C₄₀H₅₄N₁₂O₂
MW	734.95
InChIKey	UFPGZZSQHJAWBE-DBVKRTKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	54
Number_Rings	8
Number_Bonds	115
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	5.71
logP	6.2166
PSA	125.91
MR	221.501
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.17293
PM7_Total_Energy_ev	-8463.19299
PM7_Electronic_Energy_ev	-100972.78805
PM7_Dipole_Debye	6.07731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	758.75
PM7_COSMO_Volue_cubic_ang	911.09
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-4.5915
PM7_Electronigativity_ev	4.5915
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	2.6955468929804374
OPENEYE_Name	1-[5-~{tert}-butyl-2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[[3-[(1~{R},2~{S})-2-methyl-1-piperidyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]tetralin-1-yl]urea
SMILES	c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5C)NC(=O)Nc6cc(nn6c7cnn(c7)CCN8CCN(CC8)C)C(C)(C)C
Canonical_SMILES	CN1CCN(CC1)CCn1ncc(c1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCC[C@@H]1C)C(C)(C)C
InChI	1/C40H54N12O2/c1-28-10-8-9-17-50(28)39-45-44-36-16-13-30(27-51(36)39)54-34-15-14-33(31-11-6-7-12-32(31)34)42-38(53)43-37-24-35(40(2,3)4)46-52(37)29-25-41-49(26-29)23-22-48-20-18-47(5)19-21-48/h6-7,11-13,16,24-28,33-34H,8-10,14-15,17-23H2,1-5H3,(H2,42,43,53)/f/h42-43H
InChI_3D	1S/C40H54N12O2/c1-28-10-8-9-17-50(28)39-45-44-36-16-13-30(27-51(36)39)54-34-15-14-33(31-11-6-7-12-32(31)34)42-38(53)43-37-24-35(40(2,3)4)46-52(37)29-25-41-49(26-29)23-22-48-20-18-47(5)19-21-48/h6-7,11-13,16,24-28,33-34H,8-10,14-15,17-23H2,1-5H3,(H2,42,43,53)/t28-,33-,34+/m0/s1
AuxInfo	1/1/N:33,34,35,36,37,1,2,20,21,24,3,4,16,22,23,15,25,26,27,28,29,39,38,5,6,7,17,32,10,18,8,9,30,31,11,13,12,19,14,40,41,52,51,43,44,42,49,50,45,48,47,46,53,54/E:(2,3,4)(18,19)(20,21)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;s6d7;s5;d5;;;s13;d15;;s16d17;;;s20;;s22;s20;s21;;;s26;s27;s8s22;s9s23;s24;s32;;;;;;s38;s11s34s35s36;d6;d11;d13;d14s43;s7s38s41;s10s12s42;s13s14s17;s14s25s32;s26s27s37;s28s29s39;s12s19;s19s30;d19;s18s31;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s51;s52;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-5.2895,-2.6111,0;-8.1706,-1.347,0;-8.6739,-2.8843,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-7.8619,-2.2981,0;-5.6012,-3.5612,0;-6.0995,-2.0222,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-5.2313,-.5235,0;3.6242,4.1798,0;2.6454,3.9748,0;-3.3715,.4042,0;-2.381,.2299,0;4.2954,3.4386,0;2.3347,3.0188,0;-13.5111,-4.5081,0;-14.0445,-2.8574,0;-12.5547,-4.1991,0;-13.0881,-2.5483,0;-3.7129,1.3492,0;-1.732,1.0008,0;3.9848,2.4826,0;4.0236,1.4833,0;-3.7635,-4.3889,0;-5.3814,-5.5647,0;-3.9845,-5.7858,0;-15.2029,-4.1433,0;-10.4354,-2.6026,0;-11.387,-2.9101,0;-4.5724,-4.9768,0;-9.1709,-1.3405,0;-6.6016,-3.5643,0;2.6938,-.3126,0;3.2858,.5022,0;-9.4839,-2.2951,0;-6.9114,-2.6087,0;1.736,1.0058,0;3.0029,2.2678,0;-14.2513,-3.8358,0;-12.3385,-3.2176,0;-6.098,-1.0222,0;-5.2298,.4765,0;-4.366,-1.0248,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-3.9012,3.1457,0;-.9361,2.62,0;-4.8137,-2.4573,0;-7.8753,-.9435,0;-8.6748,-3.3843,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.0479,4.4452,0;3.4373,4.6436,0;2.6289,4.4745,0;2.1503,4.0449,0;-3.3718,-.0958,0;-3.8641,.3181,0;-1.9483,-.0205,0;-2.5522,-.2399,0;4.7371,3.2043,0;4.6025,3.8332,0;1.8937,3.2544,0;2.0253,2.626,0;-13.9062,-4.8146,0;-13.2775,-4.9502,0;-14.1138,-2.3622,0;-14.5442,-2.8401,0;-12.4869,-4.6944,0;-12.0551,-4.2192,0;-12.6948,-2.2396,0;-13.323,-2.1069,0;-4.0341,1.7324,0;-1.4104,.6179,0;4.4801,2.414,0;3.524,1.4639,0;4.5232,1.5027,0;4.043,.9837,0;-4.0574,-3.9845,0;-3.4695,-4.7934,0;-3.359,-4.095,0;-5.0874,-5.9692,0;-5.6753,-5.1602,0;-5.7858,-5.8587,0;-3.5801,-5.4918,0;-4.389,-6.0797,0;-3.6906,-6.1902,0;-15.3566,-3.6675,0;-15.0491,-4.619,0;-15.6786,-4.297,0;-10.2817,-3.0784,0;-10.5892,-2.1269,0;-11.5407,-2.4344,0;-11.2332,-3.3859,0;-6.5307,-.7716,0;-5.6624,.7272,0;
Duplicates	CHEMBL5186620_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186620_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186620_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186620_p0.sdf