CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197888 (2540792)

Formula C₃₇H₄₄N₈O₃

MW 648.81

InChIKey JUCVIQPUESHERW-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 98

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.14

logP 7.0352

PSA 121.84

MR 190.232

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.902

PM7_Total_Energy_ev -7511.69701

PM7_Electronic_Energy_ev -82813.92202

PM7_Dipole_Debye 5.89244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 663.89

PM7_COSMO_Volue_cubic_ang 791.79

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -4.6185

PM7_Electronigativity_ev 4.6185

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 2.711394718444134

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

SMILES c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCC(CC5)CO)NC(=O)Nc6cc(nn6c7ccc(cc7)C)C(C)(C)C

Canonical_SMILES OC[C@@H]1CCN(CC1)c1nnc2n1cc(cc2)O[C@@H]1CC[C@@H](c2c1cccc2)NC(=O)Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C

InChI 1/C37H44N8O3/c1-24-9-11-26(12-10-24)45-34(21-32(42-45)37(2,3)4)39-35(47)38-30-14-15-31(29-8-6-5-7-28(29)30)48-27-13-16-33-40-41-36(44(33)22-27)43-19-17-25(23-46)18-20-43/h5-13,16,21-22,25,30-31,46H,14-15,17-20,23H2,1-4H3,(H2,38,39,47)/f/h38-39H

InChI_3D 1S/C37H44N8O3/c1-24-9-11-26(12-10-24)45-34(21-32(42-45)37(2,3)4)39-35(47)38-30-14-15-31(29-8-6-5-7-28(29)30)48-27-13-16-33-40-41-36(44(33)22-27)43-19-17-25(23-46)18-20-43/h5-13,16,21-22,25,30-31,46H,14-15,17-20,23H2,1-4H3,(H2,38,39,47)/t30-,31+/m0/s1

AuxInfo 1/1/N:32,33,34,35,1,2,3,4,5,6,7,8,19,23,24,18,25,26,27,28,9,20,36,12,31,13,21,10,11,29,30,14,16,15,22,17,37,45,44,39,40,38,43,42,41,47,46,48/E:(2,3,4)(9,10)(11,12)(17,18)(19,20)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d6;s7d8;s9;d9;;;s16;d18;;s19d20;;;s23;;;s25;s26;s10s23;s11s24;s25s26;s12;;;;s31;s14s33s34s35;d14;d16;d17s39;s13s15s38;s16s17s20;s17s27s28;s15s22;s22s29;d22;s36;s21s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s44;s45;s47;/rC:-3.4178,4.1991,0;-2.4276,4.0236,0;-4.0595,3.4314,0;-2.079,3.0804,0;-9.6811,-.6305,0;-10.2201,-2.2796,0;-8.7257,-.9427,0;-9.2646,-2.5919,0;-5.9401,-2.238,0;-3.721,2.4887,0;-2.7305,2.3144,0;-10.4235,-1.3005,0;-8.5125,-1.925,0;-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;-4.0221,.7773,0;-3.0317,.603,0;4.2954,3.4386,0;2.6454,3.9748,0;3.9848,2.4826,0;2.3347,3.0188,0;-4.3635,1.7224,0;-2.3827,1.3739,0;3.6242,4.1798,0;-11.374,-.9899,0;-4.4141,-4.0158,0;-6.032,-5.1916,0;-4.6351,-5.4127,0;2.9702,5.8031,0;-5.223,-4.6037,0;-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;-5.0166,-.6517,0;2.5966,6.7306,0;-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;-9.785,-.1414,0;-10.5927,-2.613,0;-8.3545,-.6077,0;-9.1629,-3.0814,0;-5.4643,-2.0842,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-4.0224,.2773,0;-4.5147,.6912,0;-2.5989,.3526,0;-3.2028,.1332,0;4.6025,3.8332,0;4.7371,3.2043,0;2.1503,4.0449,0;2.6289,4.4745,0;4.4801,2.414,0;4.0042,1.983,0;2.0253,2.626,0;1.8937,3.2544,0;-4.6847,2.1056,0;-2.061,.991,0;4.0479,4.4452,0;-11.5293,-1.4652,0;-11.2187,-.5146,0;-11.8493,-.8346,0;-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;2.5064,5.6162,0;3.434,5.9899,0;-7.1813,-.3984,0;-6.313,1.1003,0;2.1015,6.8007,0;

Duplicates CHEMBL5197888

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197888.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197888.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197888.sdf

Formula	C₃₇H₄₄N₈O₃
MW	648.81
InChIKey	JUCVIQPUESHERW-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	98
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.14
logP	7.0352
PSA	121.84
MR	190.232
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.902
PM7_Total_Energy_ev	-7511.69701
PM7_Electronic_Energy_ev	-82813.92202
PM7_Dipole_Debye	5.89244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	663.89
PM7_COSMO_Volue_cubic_ang	791.79
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-4.6185
PM7_Electronigativity_ev	4.6185
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	2.711394718444134
OPENEYE_Name	1-[5-~{tert}-butyl-2-(p-tolyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[[3-[4-(hydroxymethyl)-1-piperidyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]tetralin-1-yl]urea
SMILES	c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCC(CC5)CO)NC(=O)Nc6cc(nn6c7ccc(cc7)C)C(C)(C)C
Canonical_SMILES	OC[C@@H]1CCN(CC1)c1nnc2n1cc(cc2)O[C@@H]1CC[C@@H](c2c1cccc2)NC(=O)Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C
InChI	1/C37H44N8O3/c1-24-9-11-26(12-10-24)45-34(21-32(42-45)37(2,3)4)39-35(47)38-30-14-15-31(29-8-6-5-7-28(29)30)48-27-13-16-33-40-41-36(44(33)22-27)43-19-17-25(23-46)18-20-43/h5-13,16,21-22,25,30-31,46H,14-15,17-20,23H2,1-4H3,(H2,38,39,47)/f/h38-39H
InChI_3D	1S/C37H44N8O3/c1-24-9-11-26(12-10-24)45-34(21-32(42-45)37(2,3)4)39-35(47)38-30-14-15-31(29-8-6-5-7-28(29)30)48-27-13-16-33-40-41-36(44(33)22-27)43-19-17-25(23-46)18-20-43/h5-13,16,21-22,25,30-31,46H,14-15,17-20,23H2,1-4H3,(H2,38,39,47)/t30-,31+/m0/s1
AuxInfo	1/1/N:32,33,34,35,1,2,3,4,5,6,7,8,19,23,24,18,25,26,27,28,9,20,36,12,31,13,21,10,11,29,30,14,16,15,22,17,37,45,44,39,40,38,43,42,41,47,46,48/E:(2,3,4)(9,10)(11,12)(17,18)(19,20)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d6;s7d8;s9;d9;;;s16;d18;;s19d20;;;s23;;;s25;s26;s10s23;s11s24;s25s26;s12;;;;s31;s14s33s34s35;d14;d16;d17s39;s13s15s38;s16s17s20;s17s27s28;s15s22;s22s29;d22;s36;s21s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s44;s45;s47;/rC:-3.4178,4.1991,0;-2.4276,4.0236,0;-4.0595,3.4314,0;-2.079,3.0804,0;-9.6811,-.6305,0;-10.2201,-2.2796,0;-8.7257,-.9427,0;-9.2646,-2.5919,0;-5.9401,-2.238,0;-3.721,2.4887,0;-2.7305,2.3144,0;-10.4235,-1.3005,0;-8.5125,-1.925,0;-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;-4.0221,.7773,0;-3.0317,.603,0;4.2954,3.4386,0;2.6454,3.9748,0;3.9848,2.4826,0;2.3347,3.0188,0;-4.3635,1.7224,0;-2.3827,1.3739,0;3.6242,4.1798,0;-11.374,-.9899,0;-4.4141,-4.0158,0;-6.032,-5.1916,0;-4.6351,-5.4127,0;2.9702,5.8031,0;-5.223,-4.6037,0;-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;-5.0166,-.6517,0;2.5966,6.7306,0;-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;-9.785,-.1414,0;-10.5927,-2.613,0;-8.3545,-.6077,0;-9.1629,-3.0814,0;-5.4643,-2.0842,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-4.0224,.2773,0;-4.5147,.6912,0;-2.5989,.3526,0;-3.2028,.1332,0;4.6025,3.8332,0;4.7371,3.2043,0;2.1503,4.0449,0;2.6289,4.4745,0;4.4801,2.414,0;4.0042,1.983,0;2.0253,2.626,0;1.8937,3.2544,0;-4.6847,2.1056,0;-2.061,.991,0;4.0479,4.4452,0;-11.5293,-1.4652,0;-11.2187,-.5146,0;-11.8493,-.8346,0;-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;2.5064,5.6162,0;3.434,5.9899,0;-7.1813,-.3984,0;-6.313,1.1003,0;2.1015,6.8007,0;
Duplicates	CHEMBL5197888
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197888.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197888.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197888.sdf