CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193747_m2_p0 (2536287)

Formula C₃₇H₄₉N₁₁O₂

MW 679.87

InChIKey PPZSTJQLZOPKBO-SQBIMTKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 105

Rotat_Bonds 12

Unbranched_Chain 2

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 6.28

logP 6.655

PSA 122.67

MR 198.468

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.34536

PM7_Total_Energy_ev -7841.19011

PM7_Electronic_Energy_ev -93730.26099

PM7_Dipole_Debye 3.53928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 686.68

PM7_COSMO_Volue_cubic_ang 856.17

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 2.7765849014048203

OPENEYE_Name 1-[5-~{tert}-butyl-2-[1-[2-(dimethylamino)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)CCN(C)C)C(C)(C)C

Canonical_SMILES CN(CCn1ncc(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/C37H49N11O2/c1-25-11-9-10-18-46(25)36-42-41-33-17-14-27(24-47(33)36)50-31-16-15-30(28-12-7-8-13-29(28)31)39-35(49)40-34-21-32(37(2,3)4)43-48(34)26-22-38-45(23-26)20-19-44(5)6/h7-8,12-14,17,21-25,30-31H,9-11,15-16,18-20H2,1-6H3,(H2,39,40,49)/f/h39-40H

InChI_3D 1S/C37H49N11O2/c1-25-11-9-10-18-46(25)36-42-41-33-17-14-27(24-47(33)36)50-31-16-15-30(28-12-7-8-13-29(28)31)39-35(49)40-34-21-32(37(2,3)4)43-48(34)26-22-38-45(23-26)20-19-44(5)6/h7-8,12-14,17,21-25,30-31H,9-11,15-16,18-20H2,1-6H3,(H2,39,40,49)/t25-,30-,31+/m0/s1

AuxInfo 1/1/N:29,30,31,32,33,34,1,2,20,21,24,3,4,16,22,23,15,25,36,35,5,6,7,17,28,10,18,8,9,26,27,11,13,12,19,14,37,38,47,46,40,41,39,48,42,45,44,43,49,50/E:(2,3,4)(5,6)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;s6d7;s5;d5;;;s13;d15;;s16d17;;;s20;;s22;s20;s21;s8s22;s9s23;s24;s28;;;;;;;s35;s11s30s31s32;d6;d11;d13;d14s40;s7s35s38;s10s12s39;s13s14s17;s14s25s28;s12s19;s19s26;s33s34s36;d19;s18s27;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s46;s47;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-7.0653,.4754,0;-7.4204,-2.6507,0;-9.0025,-2.3133,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.0876,-1.9059,0;-8.0434,.6834,0;-6.9633,-.5209,0;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;-3.7129,1.3492,0;-1.732,1.0008,0;3.9848,2.4826,0;4.0236,1.4833,0;-7.8354,2.6882,0;-9.665,1.8804,0;-9.1541,3.1991,0;-10.9258,-6.2923,0;-12.083,-5.0036,0;-9.6443,-3.9777,0;-10.3883,-4.6458,0;-8.7502,2.2843,0;-7.9176,-3.5188,0;-8.5489,-.1799,0;2.6938,-.3126,0;3.2858,.5022,0;-8.9002,-3.3096,0;-7.8784,-.928,0;1.736,1.0058,0;3.0029,2.2678,0;-6.098,-1.0222,0;-5.2298,.4765,0;-11.1324,-5.3139,0;-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;-6.6933,.8094,0;-6.9232,-2.5983,0;-9.4352,-2.0627,0;.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;-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;-7.6334,2.2308,0;-8.0373,3.1456,0;-7.378,2.8901,0;-9.8669,2.3378,0;-9.463,1.423,0;-10.1224,1.6784,0;-9.6115,2.9971,0;-8.6967,3.401,0;-9.356,3.6565,0;-10.4366,-6.189,0;-11.4151,-6.3956,0;-10.8226,-6.7815,0;-12.2382,-5.4789,0;-11.9279,-4.5282,0;-12.5583,-4.8484,0;-9.9783,-3.6057,0;-9.3102,-4.3497,0;-10.0543,-5.0178,0;-10.7224,-4.2738,0;-6.0988,-1.5222,0;-5.6624,.7272,0;

Duplicates CHEMBL5193747_m2_p0;CHEMBL5202475_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193747_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193747_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193747_m2_p0.sdf

Formula	C₃₇H₄₉N₁₁O₂
MW	679.87
InChIKey	PPZSTJQLZOPKBO-SQBIMTKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	105
Rotat_Bonds	12
Unbranched_Chain	2
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	6.28
logP	6.655
PSA	122.67
MR	198.468
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.34536
PM7_Total_Energy_ev	-7841.19011
PM7_Electronic_Energy_ev	-93730.26099
PM7_Dipole_Debye	3.53928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	686.68
PM7_COSMO_Volue_cubic_ang	856.17
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	2.7765849014048203
OPENEYE_Name	1-[5-~{tert}-butyl-2-[1-[2-(dimethylamino)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)CCN(C)C)C(C)(C)C
Canonical_SMILES	CN(CCn1ncc(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/C37H49N11O2/c1-25-11-9-10-18-46(25)36-42-41-33-17-14-27(24-47(33)36)50-31-16-15-30(28-12-7-8-13-29(28)31)39-35(49)40-34-21-32(37(2,3)4)43-48(34)26-22-38-45(23-26)20-19-44(5)6/h7-8,12-14,17,21-25,30-31H,9-11,15-16,18-20H2,1-6H3,(H2,39,40,49)/f/h39-40H
InChI_3D	1S/C37H49N11O2/c1-25-11-9-10-18-46(25)36-42-41-33-17-14-27(24-47(33)36)50-31-16-15-30(28-12-7-8-13-29(28)31)39-35(49)40-34-21-32(37(2,3)4)43-48(34)26-22-38-45(23-26)20-19-44(5)6/h7-8,12-14,17,21-25,30-31H,9-11,15-16,18-20H2,1-6H3,(H2,39,40,49)/t25-,30-,31+/m0/s1
AuxInfo	1/1/N:29,30,31,32,33,34,1,2,20,21,24,3,4,16,22,23,15,25,36,35,5,6,7,17,28,10,18,8,9,26,27,11,13,12,19,14,37,38,47,46,40,41,39,48,42,45,44,43,49,50/E:(2,3,4)(5,6)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;s6d7;s5;d5;;;s13;d15;;s16d17;;;s20;;s22;s20;s21;s8s22;s9s23;s24;s28;;;;;;;s35;s11s30s31s32;d6;d11;d13;d14s40;s7s35s38;s10s12s39;s13s14s17;s14s25s28;s12s19;s19s26;s33s34s36;d19;s18s27;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s46;s47;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-7.0653,.4754,0;-7.4204,-2.6507,0;-9.0025,-2.3133,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.0876,-1.9059,0;-8.0434,.6834,0;-6.9633,-.5209,0;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;-3.7129,1.3492,0;-1.732,1.0008,0;3.9848,2.4826,0;4.0236,1.4833,0;-7.8354,2.6882,0;-9.665,1.8804,0;-9.1541,3.1991,0;-10.9258,-6.2923,0;-12.083,-5.0036,0;-9.6443,-3.9777,0;-10.3883,-4.6458,0;-8.7502,2.2843,0;-7.9176,-3.5188,0;-8.5489,-.1799,0;2.6938,-.3126,0;3.2858,.5022,0;-8.9002,-3.3096,0;-7.8784,-.928,0;1.736,1.0058,0;3.0029,2.2678,0;-6.098,-1.0222,0;-5.2298,.4765,0;-11.1324,-5.3139,0;-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;-6.6933,.8094,0;-6.9232,-2.5983,0;-9.4352,-2.0627,0;.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;-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;-7.6334,2.2308,0;-8.0373,3.1456,0;-7.378,2.8901,0;-9.8669,2.3378,0;-9.463,1.423,0;-10.1224,1.6784,0;-9.6115,2.9971,0;-8.6967,3.401,0;-9.356,3.6565,0;-10.4366,-6.189,0;-11.4151,-6.3956,0;-10.8226,-6.7815,0;-12.2382,-5.4789,0;-11.9279,-4.5282,0;-12.5583,-4.8484,0;-9.9783,-3.6057,0;-9.3102,-4.3497,0;-10.0543,-5.0178,0;-10.7224,-4.2738,0;-6.0988,-1.5222,0;-5.6624,.7272,0;
Duplicates	CHEMBL5193747_m2_p0;CHEMBL5202475_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193747_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193747_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193747_m2_p0.sdf