CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197124_p0 (2539975)

Formula C₄₀H₅₀N₁₀O₂

MW 702.9

InChIKey CQPOPMGWGKQVJJ-DBVKRTKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 52

Number_Rings 8

Number_Bonds 109

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 6.2

logP 7.1803

PSA 116.88

MR 214.905

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.82984

PM7_Total_Energy_ev -8037.81703

PM7_Electronic_Energy_ev -99820.16449

PM7_Dipole_Debye 5.85917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 653.32

PM7_COSMO_Volue_cubic_ang 866.28

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 7.875

PM7_Global_Hardness_ev 3.9375

PM7_Global_Softness_ev 0.25396825396825395

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -0.984375

PM7_Electrophilicity_ev 2.7274400317460317

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

SMILES c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5)NC(=O)Nc6cc(nn6c7cccc(c7)CN8CCNCC8)C(C)(C)C

Canonical_SMILES O=C(Nc1cc(nn1c1cccc(c1)CN1CCNCC1)C(C)(C)C)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCCC1

InChI 1/C40H50N10O2/c1-40(2,3)35-25-37(50(46-35)29-11-9-10-28(24-29)26-47-22-18-41-19-23-47)43-38(51)42-33-15-16-34(32-13-6-5-12-31(32)33)52-30-14-17-36-44-45-39(49(36)27-30)48-20-7-4-8-21-48/h5-6,9-14,17,24-25,27,33-34,41H,4,7-8,15-16,18-23,26H2,1-3H3,(H2,42,43,51)/f/h42-43H

InChI_3D 1S/C40H50N10O2/c1-40(2,3)35-25-37(50(46-35)29-11-9-10-28(24-29)26-47-22-18-41-19-23-47)43-38(51)42-33-15-16-34(32-13-6-5-12-31(32)33)52-30-14-17-36-44-45-39(49(36)27-30)48-20-7-4-8-21-48/h5-6,9-14,17,24-25,27,33-34,41H,4,7-8,15-16,18-23,26H2,1-3H3,(H2,42,43,51)/t33-,34+/m0/s1

AuxInfo 1/1/N:36,37,38,23,1,2,24,25,3,6,7,4,5,19,26,27,18,30,31,28,29,32,33,8,9,39,20,12,13,21,10,11,34,35,14,16,15,22,17,40,46,50,49,42,43,41,48,47,45,44,51,52/E:(1,2,3)(7,8)(18,19)(20,21)(22,23)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d5s10;s6d8;d7s8;s9;d9;;;s16;d18;;s19d20;;;s23;s23;;s26;s24;s25;;;s30;s31;s10s26;s11s27;;;;s12;s14s36s37s38;d14;d16;d17s42;s13s15s41;s16s17s20;s30s31;s17s28s29;s32s33s39;s15s22;s22s34;d22;s21s35;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s46;s49;s50;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-7.7695,-1.6915,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-8.7218,-1.9965,0;-7.5592,-.7085,0;-9.2558,-.3456,0;-7.279,2.3507,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-9.4661,-1.3285,0;-8.3013,-.0306,0;-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;3.6242,4.1798,0;4.2954,3.4386,0;2.6454,3.9748,0;-3.3715,.4042,0;-2.381,.2299,0;3.9848,2.4826,0;2.3347,3.0188,0;-12.5384,-3.2394,0;-13.0748,-1.5896,0;-11.5826,-2.9287,0;-12.1189,-1.2789,0;-3.7129,1.3492,0;-1.732,1.0008,0;-8.0491,4.5635,0;-9.8787,3.7557,0;-9.3678,5.0744,0;-10.4171,-1.6377,0;-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;-13.2798,-2.5684,0;3.0029,2.2678,0;-11.3681,-1.9469,0;-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;-7.3988,-2.0271,0;-3.9012,3.1457,0;-.9361,2.62,0;-8.8264,-2.4854,0;-7.083,-.556,0;-9.6279,-.0116,0;-6.907,2.6848,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.4373,4.6436,0;4.0479,4.4452,0;4.6025,3.8332,0;4.7371,3.2043,0;2.1503,4.0449,0;2.6289,4.4745,0;-3.3718,-.0958,0;-3.8641,.3181,0;-1.9483,-.0205,0;-2.5522,-.2399,0;4.4801,2.414,0;4.0042,1.983,0;2.0253,2.626,0;1.8937,3.2544,0;-12.9329,-3.5466,0;-12.304,-3.6811,0;-13.1449,-1.0945,0;-13.5745,-1.5732,0;-11.5139,-3.4239,0;-11.0829,-2.948,0;-11.7261,-.9695,0;-12.3546,-.8379,0;-4.0341,1.7324,0;-1.4104,.6179,0;-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;-10.5717,-1.1622,0;-10.2625,-2.1132,0;-13.7553,-2.7229,0;-6.3125,.3531,0;-4.5804,.3505,0;

Duplicates CHEMBL5197124_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197124_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197124_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197124_p0.sdf

Formula	C₄₀H₅₀N₁₀O₂
MW	702.9
InChIKey	CQPOPMGWGKQVJJ-DBVKRTKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	52
Number_Rings	8
Number_Bonds	109
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	6.2
logP	7.1803
PSA	116.88
MR	214.905
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.82984
PM7_Total_Energy_ev	-8037.81703
PM7_Electronic_Energy_ev	-99820.16449
PM7_Dipole_Debye	5.85917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	653.32
PM7_COSMO_Volue_cubic_ang	866.28
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	7.875
PM7_Global_Hardness_ev	3.9375
PM7_Global_Softness_ev	0.25396825396825395
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-0.984375
PM7_Electrophilicity_ev	2.7274400317460317
OPENEYE_Name	1-[5-~{tert}-butyl-2-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[[3-(1-piperidyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]tetralin-1-yl]urea
SMILES	c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5)NC(=O)Nc6cc(nn6c7cccc(c7)CN8CCNCC8)C(C)(C)C
Canonical_SMILES	O=C(Nc1cc(nn1c1cccc(c1)CN1CCNCC1)C(C)(C)C)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCCC1
InChI	1/C40H50N10O2/c1-40(2,3)35-25-37(50(46-35)29-11-9-10-28(24-29)26-47-22-18-41-19-23-47)43-38(51)42-33-15-16-34(32-13-6-5-12-31(32)33)52-30-14-17-36-44-45-39(49(36)27-30)48-20-7-4-8-21-48/h5-6,9-14,17,24-25,27,33-34,41H,4,7-8,15-16,18-23,26H2,1-3H3,(H2,42,43,51)/f/h42-43H
InChI_3D	1S/C40H50N10O2/c1-40(2,3)35-25-37(50(46-35)29-11-9-10-28(24-29)26-47-22-18-41-19-23-47)43-38(51)42-33-15-16-34(32-13-6-5-12-31(32)33)52-30-14-17-36-44-45-39(49(36)27-30)48-20-7-4-8-21-48/h5-6,9-14,17,24-25,27,33-34,41H,4,7-8,15-16,18-23,26H2,1-3H3,(H2,42,43,51)/t33-,34+/m0/s1
AuxInfo	1/1/N:36,37,38,23,1,2,24,25,3,6,7,4,5,19,26,27,18,30,31,28,29,32,33,8,9,39,20,12,13,21,10,11,34,35,14,16,15,22,17,40,46,50,49,42,43,41,48,47,45,44,51,52/E:(1,2,3)(7,8)(18,19)(20,21)(22,23)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d5s10;s6d8;d7s8;s9;d9;;;s16;d18;;s19d20;;;s23;s23;;s26;s24;s25;;;s30;s31;s10s26;s11s27;;;;s12;s14s36s37s38;d14;d16;d17s42;s13s15s41;s16s17s20;s30s31;s17s28s29;s32s33s39;s15s22;s22s34;d22;s21s35;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;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s46;s49;s50;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-7.7695,-1.6915,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-8.7218,-1.9965,0;-7.5592,-.7085,0;-9.2558,-.3456,0;-7.279,2.3507,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-9.4661,-1.3285,0;-8.3013,-.0306,0;-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;3.6242,4.1798,0;4.2954,3.4386,0;2.6454,3.9748,0;-3.3715,.4042,0;-2.381,.2299,0;3.9848,2.4826,0;2.3347,3.0188,0;-12.5384,-3.2394,0;-13.0748,-1.5896,0;-11.5826,-2.9287,0;-12.1189,-1.2789,0;-3.7129,1.3492,0;-1.732,1.0008,0;-8.0491,4.5635,0;-9.8787,3.7557,0;-9.3678,5.0744,0;-10.4171,-1.6377,0;-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;-13.2798,-2.5684,0;3.0029,2.2678,0;-11.3681,-1.9469,0;-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;-7.3988,-2.0271,0;-3.9012,3.1457,0;-.9361,2.62,0;-8.8264,-2.4854,0;-7.083,-.556,0;-9.6279,-.0116,0;-6.907,2.6848,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.4373,4.6436,0;4.0479,4.4452,0;4.6025,3.8332,0;4.7371,3.2043,0;2.1503,4.0449,0;2.6289,4.4745,0;-3.3718,-.0958,0;-3.8641,.3181,0;-1.9483,-.0205,0;-2.5522,-.2399,0;4.4801,2.414,0;4.0042,1.983,0;2.0253,2.626,0;1.8937,3.2544,0;-12.9329,-3.5466,0;-12.304,-3.6811,0;-13.1449,-1.0945,0;-13.5745,-1.5732,0;-11.5139,-3.4239,0;-11.0829,-2.948,0;-11.7261,-.9695,0;-12.3546,-.8379,0;-4.0341,1.7324,0;-1.4104,.6179,0;-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;-10.5717,-1.1622,0;-10.2625,-2.1132,0;-13.7553,-2.7229,0;-6.3125,.3531,0;-4.5804,.3505,0;
Duplicates	CHEMBL5197124_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197124_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197124_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197124_p0.sdf