CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198204 (2541125)

Formula C₂₈H₃₅N₇O₂

MW 501.63

InChIKey FBVITWOBMBQCDO-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.22

logP 6.1243

PSA 98.37

MR 144.353

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.30478

PM7_Total_Energy_ev -5803.92776

PM7_Electronic_Energy_ev -55966.42083

PM7_Dipole_Debye 6.22073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 534.77

PM7_COSMO_Volue_cubic_ang 618.62

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 2.9313533383345836

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

SMILES c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)C(C)C)NC(=O)Nc5cc(nn5C)C(C)(C)C

Canonical_SMILES O=C(Nc1cc(nn1C)C(C)(C)C)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)C(C)C

InChI 1/C28H35N7O2/c1-17(2)26-32-31-24-14-11-18(16-35(24)26)37-22-13-12-21(19-9-7-8-10-20(19)22)29-27(36)30-25-15-23(28(3,4)5)33-34(25)6/h7-11,14-17,21-22H,12-13H2,1-6H3,(H2,29,30,36)/f/h29-30H

InChI_3D 1S/C28H35N7O2/c1-17(2)26-32-31-24-14-11-18(16-35(24)26)37-22-13-12-21(19-9-7-8-10-20(19)22)29-27(36)30-25-15-23(28(3,4)5)33-34(25)6/h7-11,14-17,21-22H,12-13H2,1-6H3,(H2,29,30,36)/t21-,22+/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,26,1,2,3,4,13,17,18,12,5,14,27,15,6,7,19,20,8,10,9,11,16,28,35,34,30,31,29,32,33,36,37/E:(1,2)(3,4,5)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;;;s10;d12;;s13d14;;;s17;s6s17;s7s18;;;;;;;s11s21s22;s8s23s24s25;d8;d10;d11s30;s9s26s29;s10s11s14;s9s16;s16s19;d16;s15s20;s1;s2;s3;s4;s5;s12;s13;s14;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s34;s35;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-7.279,2.3507,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.2571,2.5587,0;-7.177,1.3544,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-5.445,1.3518,0;-3.3715,.4042,0;-2.381,.2299,0;-3.7129,1.3492,0;-1.732,1.0008,0;2.0518,2.5769,0;3.9539,1.9588,0;-8.0491,4.5635,0;-9.8787,3.7557,0;-9.3678,5.0744,0;-8.3013,-.0306,0;3.0029,2.2678,0;-8.9639,4.1596,0;-8.7626,1.6954,0;2.6938,-.3126,0;3.2858,.5022,0;-8.0921,.9473,0;1.736,1.0058,0;-6.3117,.8531,0;-4.5797,.8505,0;-5.4435,2.3518,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-3.9012,3.1457,0;-.9361,2.62,0;-6.907,2.6848,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-3.3718,-.0958,0;-3.8641,.3181,0;-1.9483,-.0205,0;-2.5522,-.2399,0;-4.0341,1.7324,0;-1.4104,.6179,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;4.1084,2.4343,0;3.7994,1.4833,0;4.4294,1.8043,0;-8.251,5.0209,0;-7.8471,4.1061,0;-7.5917,4.7654,0;-10.0807,4.2131,0;-9.6768,3.2983,0;-10.3361,3.5537,0;-9.8252,4.8724,0;-8.9104,5.2763,0;-9.5697,5.5318,0;-8.7902,.074,0;-7.8124,-.1352,0;-8.4059,-.5195,0;3.1574,2.7434,0;-6.3125,.3531,0;-4.5804,.3505,0;

Duplicates CHEMBL5198204

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198204.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198204.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198204.sdf

Formula	C₂₈H₃₅N₇O₂
MW	501.63
InChIKey	FBVITWOBMBQCDO-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.22
logP	6.1243
PSA	98.37
MR	144.353
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.30478
PM7_Total_Energy_ev	-5803.92776
PM7_Electronic_Energy_ev	-55966.42083
PM7_Dipole_Debye	6.22073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	534.77
PM7_COSMO_Volue_cubic_ang	618.62
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	2.9313533383345836
OPENEYE_Name	1-(5-~{tert}-butyl-2-methyl-pyrazol-3-yl)-3-[(1~{S},4~{R})-4-[(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]tetralin-1-yl]urea
SMILES	c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)C(C)C)NC(=O)Nc5cc(nn5C)C(C)(C)C
Canonical_SMILES	O=C(Nc1cc(nn1C)C(C)(C)C)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)C(C)C
InChI	1/C28H35N7O2/c1-17(2)26-32-31-24-14-11-18(16-35(24)26)37-22-13-12-21(19-9-7-8-10-20(19)22)29-27(36)30-25-15-23(28(3,4)5)33-34(25)6/h7-11,14-17,21-22H,12-13H2,1-6H3,(H2,29,30,36)/f/h29-30H
InChI_3D	1S/C28H35N7O2/c1-17(2)26-32-31-24-14-11-18(16-35(24)26)37-22-13-12-21(19-9-7-8-10-20(19)22)29-27(36)30-25-15-23(28(3,4)5)33-34(25)6/h7-11,14-17,21-22H,12-13H2,1-6H3,(H2,29,30,36)/t21-,22+/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,26,1,2,3,4,13,17,18,12,5,14,27,15,6,7,19,20,8,10,9,11,16,28,35,34,30,31,29,32,33,36,37/E:(1,2)(3,4,5)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;;;s10;d12;;s13d14;;;s17;s6s17;s7s18;;;;;;;s11s21s22;s8s23s24s25;d8;d10;d11s30;s9s26s29;s10s11s14;s9s16;s16s19;d16;s15s20;s1;s2;s3;s4;s5;s12;s13;s14;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s34;s35;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-7.279,2.3507,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.2571,2.5587,0;-7.177,1.3544,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-5.445,1.3518,0;-3.3715,.4042,0;-2.381,.2299,0;-3.7129,1.3492,0;-1.732,1.0008,0;2.0518,2.5769,0;3.9539,1.9588,0;-8.0491,4.5635,0;-9.8787,3.7557,0;-9.3678,5.0744,0;-8.3013,-.0306,0;3.0029,2.2678,0;-8.9639,4.1596,0;-8.7626,1.6954,0;2.6938,-.3126,0;3.2858,.5022,0;-8.0921,.9473,0;1.736,1.0058,0;-6.3117,.8531,0;-4.5797,.8505,0;-5.4435,2.3518,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-3.9012,3.1457,0;-.9361,2.62,0;-6.907,2.6848,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-3.3718,-.0958,0;-3.8641,.3181,0;-1.9483,-.0205,0;-2.5522,-.2399,0;-4.0341,1.7324,0;-1.4104,.6179,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;4.1084,2.4343,0;3.7994,1.4833,0;4.4294,1.8043,0;-8.251,5.0209,0;-7.8471,4.1061,0;-7.5917,4.7654,0;-10.0807,4.2131,0;-9.6768,3.2983,0;-10.3361,3.5537,0;-9.8252,4.8724,0;-8.9104,5.2763,0;-9.5697,5.5318,0;-8.7902,.074,0;-7.8124,-.1352,0;-8.4059,-.5195,0;3.1574,2.7434,0;-6.3125,.3531,0;-4.5804,.3505,0;
Duplicates	CHEMBL5198204
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198204.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198204.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198204.sdf