CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186216_p0 (2528048)

Formula C₃₉H₅₀N₁₀O₃

MW 706.89

InChIKey VRDWYZKHRSNPIB-HCXDKFGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 108

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 13

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 6.39

logP 7.2323

PSA 126.97

MR 205.708

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.01738

PM7_Total_Energy_ev -8209.9478

PM7_Electronic_Energy_ev -96629.57755

PM7_Dipole_Debye 8.61292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 695.13

PM7_COSMO_Volue_cubic_ang 882.84

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -4.643

PM7_Electronigativity_ev 4.643

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 2.840992224565103

OPENEYE_Name 1-[5-~{tert}-butyl-2-[5-[2-(dimethylamino)ethoxy]-3-pyridyl]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(nn6c7cc(cnc7)OCCN(C)C)C(C)(C)C

Canonical_SMILES CN(CCOc1cncc(c1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCC[C@@H]1C)C(C)(C)C)C

InChI 1/C39H50N10O3/c1-26-11-9-10-18-47(26)38-44-43-35-17-14-28(25-48(35)38)52-33-16-15-32(30-12-7-8-13-31(30)33)41-37(50)42-36-22-34(39(2,3)4)45-49(36)27-21-29(24-40-23-27)51-20-19-46(5)6/h7-8,12-14,17,21-26,32-33H,9-11,15-16,18-20H2,1-6H3,(H2,41,42,50)/f/h41-42H

InChI_3D 1S/C39H50N10O3/c1-26-11-9-10-18-47(26)38-44-43-35-17-14-28(25-48(35)38)52-33-16-15-32(30-12-7-8-13-31(30)33)41-37(50)42-36-22-34(39(2,3)4)45-49(36)27-21-29(24-40-23-27)51-20-19-46(5)6/h7-8,12-14,17,21-26,32-33H,9-11,15-16,18-20H2,1-6H3,(H2,41,42,50)/t26-,32-,33+/m0/s1

AuxInfo 1/1/N:31,32,33,34,35,36,1,2,22,23,26,3,4,18,24,25,17,27,37,38,5,6,7,8,19,30,11,20,12,9,10,28,29,13,15,14,21,16,39,40,48,47,42,43,41,49,46,45,44,50,51,52/E:(2,3,4)(5,6)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d4s9;d5s7;s5d8;s6;d6;;;s15;d17;;s18d19;;;s22;;s24;s22;s23;s9s24;s10s25;s26;s30;;;;;;;s37;s13s32s33s34;d7s8;d13;d15;d16s42;s11s14s41;s15s16s19;s16s27s30;s14s21;s21s28;s35s36s37;d21;s12s38;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s47;s48;/rC:-3.4178,4.1991,0;-2.4276,4.0236,0;-4.0595,3.4314,0;-2.079,3.0804,0;-8.7202,-.9468,0;-5.9401,-2.238,0;-9.2617,-2.5953,0;-10.4185,-1.3023,0;-3.721,2.4887,0;-2.7305,2.3144,0;-8.5125,-1.925,0;-9.6694,-.632,0;-6.2518,-3.1881,0;-6.7501,-1.6491,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-5.8819,-.1504,0;3.6242,4.1798,0;2.6454,3.9748,0;-4.0221,.7773,0;-3.0317,.603,0;4.2954,3.4386,0;2.3347,3.0188,0;-4.3635,1.7224,0;-2.3827,1.3739,0;3.9848,2.4826,0;4.0236,1.4833,0;-4.4141,-4.0158,0;-6.032,-5.1916,0;-4.6351,-5.4127,0;-13.4679,.6215,0;-12.9252,2.2663,0;-11.7721,.9739,0;-10.8225,.6605,0;-5.223,-4.6037,0;-10.2185,-2.2873,0;-7.2522,-3.1912,0;2.6938,-.3126,0;3.2858,.5022,0;-7.562,-2.2356,0;1.736,1.0058,0;3.0029,2.2678,0;-6.7486,-.6491,0;-5.8804,.8496,0;-12.7217,1.2872,0;-5.0166,-.6517,0;-9.8729,.3471,0;-1.5181,1.8764,0;-3.5891,4.6689,0;-2.1069,4.4072,0;-4.5518,3.5188,0;-1.5867,2.9931,0;-8.3476,-.6134,0;-5.4643,-2.0842,0;-9.1578,-3.0843,0;-10.8931,-1.1449,0;.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;-4.0224,.2773,0;-4.5147,.6912,0;-2.5989,.3526,0;-3.2028,.1332,0;4.7371,3.2043,0;4.6025,3.8332,0;1.8937,3.2544,0;2.0253,2.626,0;-4.6847,2.1056,0;-2.061,.991,0;4.4801,2.414,0;3.524,1.4639,0;4.5232,1.5027,0;4.043,.9837,0;-4.708,-3.6114,0;-4.1201,-4.4203,0;-4.0096,-3.7219,0;-5.738,-5.5961,0;-6.3259,-4.7871,0;-6.4364,-5.4856,0;-4.2307,-5.1187,0;-5.0396,-5.7066,0;-4.3412,-5.8171,0;-13.8008,.9946,0;-13.1351,.2484,0;-13.841,.2887,0;-13.4147,2.1646,0;-12.4356,2.368,0;-13.0269,2.7559,0;-11.9288,.499,0;-11.6154,1.4487,0;-10.9792,.1857,0;-10.6658,1.1353,0;-7.1813,-.3984,0;-6.313,1.1003,0;

Duplicates CHEMBL5186216_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186216_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186216_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186216_p0.sdf

Formula	C₃₉H₅₀N₁₀O₃
MW	706.89
InChIKey	VRDWYZKHRSNPIB-HCXDKFGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	108
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	13
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	6.39
logP	7.2323
PSA	126.97
MR	205.708
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.01738
PM7_Total_Energy_ev	-8209.9478
PM7_Electronic_Energy_ev	-96629.57755
PM7_Dipole_Debye	8.61292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	695.13
PM7_COSMO_Volue_cubic_ang	882.84
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-4.643
PM7_Electronigativity_ev	4.643
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	2.840992224565103
OPENEYE_Name	1-[5-~{tert}-butyl-2-[5-[2-(dimethylamino)ethoxy]-3-pyridyl]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(nn6c7cc(cnc7)OCCN(C)C)C(C)(C)C
Canonical_SMILES	CN(CCOc1cncc(c1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCC[C@@H]1C)C(C)(C)C)C
InChI	1/C39H50N10O3/c1-26-11-9-10-18-47(26)38-44-43-35-17-14-28(25-48(35)38)52-33-16-15-32(30-12-7-8-13-31(30)33)41-37(50)42-36-22-34(39(2,3)4)45-49(36)27-21-29(24-40-23-27)51-20-19-46(5)6/h7-8,12-14,17,21-26,32-33H,9-11,15-16,18-20H2,1-6H3,(H2,41,42,50)/f/h41-42H
InChI_3D	1S/C39H50N10O3/c1-26-11-9-10-18-47(26)38-44-43-35-17-14-28(25-48(35)38)52-33-16-15-32(30-12-7-8-13-31(30)33)41-37(50)42-36-22-34(39(2,3)4)45-49(36)27-21-29(24-40-23-27)51-20-19-46(5)6/h7-8,12-14,17,21-26,32-33H,9-11,15-16,18-20H2,1-6H3,(H2,41,42,50)/t26-,32-,33+/m0/s1
AuxInfo	1/1/N:31,32,33,34,35,36,1,2,22,23,26,3,4,18,24,25,17,27,37,38,5,6,7,8,19,30,11,20,12,9,10,28,29,13,15,14,21,16,39,40,48,47,42,43,41,49,46,45,44,50,51,52/E:(2,3,4)(5,6)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d3;d4s9;d5s7;s5d8;s6;d6;;;s15;d17;;s18d19;;;s22;;s24;s22;s23;s9s24;s10s25;s26;s30;;;;;;;s37;s13s32s33s34;d7s8;d13;d15;d16s42;s11s14s41;s15s16s19;s16s27s30;s14s21;s21s28;s35s36s37;d21;s12s38;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s47;s48;/rC:-3.4178,4.1991,0;-2.4276,4.0236,0;-4.0595,3.4314,0;-2.079,3.0804,0;-8.7202,-.9468,0;-5.9401,-2.238,0;-9.2617,-2.5953,0;-10.4185,-1.3023,0;-3.721,2.4887,0;-2.7305,2.3144,0;-8.5125,-1.925,0;-9.6694,-.632,0;-6.2518,-3.1881,0;-6.7501,-1.6491,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-5.8819,-.1504,0;3.6242,4.1798,0;2.6454,3.9748,0;-4.0221,.7773,0;-3.0317,.603,0;4.2954,3.4386,0;2.3347,3.0188,0;-4.3635,1.7224,0;-2.3827,1.3739,0;3.9848,2.4826,0;4.0236,1.4833,0;-4.4141,-4.0158,0;-6.032,-5.1916,0;-4.6351,-5.4127,0;-13.4679,.6215,0;-12.9252,2.2663,0;-11.7721,.9739,0;-10.8225,.6605,0;-5.223,-4.6037,0;-10.2185,-2.2873,0;-7.2522,-3.1912,0;2.6938,-.3126,0;3.2858,.5022,0;-7.562,-2.2356,0;1.736,1.0058,0;3.0029,2.2678,0;-6.7486,-.6491,0;-5.8804,.8496,0;-12.7217,1.2872,0;-5.0166,-.6517,0;-9.8729,.3471,0;-1.5181,1.8764,0;-3.5891,4.6689,0;-2.1069,4.4072,0;-4.5518,3.5188,0;-1.5867,2.9931,0;-8.3476,-.6134,0;-5.4643,-2.0842,0;-9.1578,-3.0843,0;-10.8931,-1.1449,0;.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;-4.0224,.2773,0;-4.5147,.6912,0;-2.5989,.3526,0;-3.2028,.1332,0;4.7371,3.2043,0;4.6025,3.8332,0;1.8937,3.2544,0;2.0253,2.626,0;-4.6847,2.1056,0;-2.061,.991,0;4.4801,2.414,0;3.524,1.4639,0;4.5232,1.5027,0;4.043,.9837,0;-4.708,-3.6114,0;-4.1201,-4.4203,0;-4.0096,-3.7219,0;-5.738,-5.5961,0;-6.3259,-4.7871,0;-6.4364,-5.4856,0;-4.2307,-5.1187,0;-5.0396,-5.7066,0;-4.3412,-5.8171,0;-13.8008,.9946,0;-13.1351,.2484,0;-13.841,.2887,0;-13.4147,2.1646,0;-12.4356,2.368,0;-13.0269,2.7559,0;-11.9288,.499,0;-11.6154,1.4487,0;-10.9792,.1857,0;-10.6658,1.1353,0;-7.1813,-.3984,0;-6.313,1.1003,0;
Duplicates	CHEMBL5186216_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186216_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186216_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186216_p0.sdf