CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185806_p0 (2527607)

Formula C₄₁H₅₂N₁₀O₂

MW 716.93

InChIKey ZVXYBSOXXHRGQE-DBVKRTKPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 53

Number_Rings 8

Number_Bonds 112

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 6.58

logP 7.1316

PSA 108.09

MR 219.806

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.24432

PM7_Total_Energy_ev -8187.50989

PM7_Electronic_Energy_ev -96094.20262

PM7_Dipole_Debye 5.82113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 737.75

PM7_COSMO_Volue_cubic_ang 887.66

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -4.6075

PM7_Electronigativity_ev 4.6075

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 2.6991807056579784

OPENEYE_Name 1-[5-~{tert}-butyl-2-[4-[(4-methylpiperazin-1-yl)methyl]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(nn6c7ccc(cc7)CN8CCN(CC8)C)C(C)(C)C

Canonical_SMILES CN1CCN(CC1)Cc1ccc(cc1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCCC1)C(C)(C)C

InChI 1/C41H52N10O2/c1-41(2,3)36-26-38(51(46-36)30-14-12-29(13-15-30)27-48-24-22-47(4)23-25-48)43-39(52)42-34-17-18-35(33-11-7-6-10-32(33)34)53-31-16-19-37-44-45-40(50(37)28-31)49-20-8-5-9-21-49/h6-7,10-16,19,26,28,34-35H,5,8-9,17-18,20-25,27H2,1-4H3,(H2,42,43,52)/f/h42-43H

InChI_3D 1S/C41H52N10O2/c1-41(2,3)36-26-38(51(46-36)30-14-12-29(13-15-30)27-48-24-22-47(4)23-25-48)43-39(52)42-34-17-18-35(33-11-7-6-10-32(33)34)53-31-16-19-37-44-45-40(50(37)28-31)49-20-8-5-9-21-49/h6-7,10-16,19,26,28,34-35H,5,8-9,17-18,20-25,27H2,1-4H3,(H2,42,43,52)/t34-,35+/m0/s1

AuxInfo 1/1/N:36,37,38,39,23,1,2,24,25,3,4,5,6,7,8,19,26,27,18,28,29,30,31,32,33,9,40,20,12,13,21,10,11,34,35,14,16,15,22,17,41,51,50,43,44,42,48,49,47,46,45,52,53/E:(1,2,3)(8,9)(12,13)(14,15)(20,21)(22,23)(24,25)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d6;s7d8;s9;d9;;;s16;d18;;s19d20;;;s23;s23;;s26;s24;s25;;;s30;s31;s10s26;s11s27;;;;;s12;s14s36s37s38;d14;d16;d17s43;s13s15s42;s16s17s20;s17s28s29;s30s31s39;s32s33s40;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;s39;s40;s40;s50;s51;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-7.7695,-1.6915,0;-9.4661,-1.3285,0;-7.5592,-.7085,0;-9.2558,-.3456,0;-7.279,2.3507,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.7218,-1.9965,0;-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;-10.3048,-5.2499,0;-8.6084,-5.6128,0;-10.0946,-4.2671,0;-8.3981,-4.63,0;-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;-9.7699,-6.8959,0;-8.931,-2.9744,0;-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;3.0029,2.2678,0;-9.5607,-5.918,0;-9.1402,-3.9523,0;-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;-7.3988,-2.0271,0;-9.9416,-1.4831,0;-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;-10.5695,-5.6741,0;-10.7683,-5.0625,0;-8.1087,-5.6314,0;-8.5404,-6.1082,0;-10.5943,-4.2499,0;-10.1654,-3.7721,0;-8.131,-4.2073,0;-7.9352,-4.8188,0;-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;-9.2809,-7.0005,0;-10.2588,-6.7913,0;-9.8745,-7.3848,0;-8.4421,-3.079,0;-9.42,-2.8698,0;-6.3125,.3531,0;-4.5804,.3505,0;

Duplicates CHEMBL5185806_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185806_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185806_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185806_p0.sdf

Formula	C₄₁H₅₂N₁₀O₂
MW	716.93
InChIKey	ZVXYBSOXXHRGQE-DBVKRTKPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	53
Number_Rings	8
Number_Bonds	112
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	6.58
logP	7.1316
PSA	108.09
MR	219.806
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.24432
PM7_Total_Energy_ev	-8187.50989
PM7_Electronic_Energy_ev	-96094.20262
PM7_Dipole_Debye	5.82113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	737.75
PM7_COSMO_Volue_cubic_ang	887.66
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-4.6075
PM7_Electronigativity_ev	4.6075
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	2.6991807056579784
OPENEYE_Name	1-[5-~{tert}-butyl-2-[4-[(4-methylpiperazin-1-yl)methyl]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(nn6c7ccc(cc7)CN8CCN(CC8)C)C(C)(C)C
Canonical_SMILES	CN1CCN(CC1)Cc1ccc(cc1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCCC1)C(C)(C)C
InChI	1/C41H52N10O2/c1-41(2,3)36-26-38(51(46-36)30-14-12-29(13-15-30)27-48-24-22-47(4)23-25-48)43-39(52)42-34-17-18-35(33-11-7-6-10-32(33)34)53-31-16-19-37-44-45-40(50(37)28-31)49-20-8-5-9-21-49/h6-7,10-16,19,26,28,34-35H,5,8-9,17-18,20-25,27H2,1-4H3,(H2,42,43,52)/f/h42-43H
InChI_3D	1S/C41H52N10O2/c1-41(2,3)36-26-38(51(46-36)30-14-12-29(13-15-30)27-48-24-22-47(4)23-25-48)43-39(52)42-34-17-18-35(33-11-7-6-10-32(33)34)53-31-16-19-37-44-45-40(50(37)28-31)49-20-8-5-9-21-49/h6-7,10-16,19,26,28,34-35H,5,8-9,17-18,20-25,27H2,1-4H3,(H2,42,43,52)/t34-,35+/m0/s1
AuxInfo	1/1/N:36,37,38,39,23,1,2,24,25,3,4,5,6,7,8,19,26,27,18,28,29,30,31,32,33,9,40,20,12,13,21,10,11,34,35,14,16,15,22,17,41,51,50,43,44,42,48,49,47,46,45,52,53/E:(1,2,3)(8,9)(12,13)(14,15)(20,21)(22,23)(24,25)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d6;s7d8;s9;d9;;;s16;d18;;s19d20;;;s23;s23;;s26;s24;s25;;;s30;s31;s10s26;s11s27;;;;;s12;s14s36s37s38;d14;d16;d17s43;s13s15s42;s16s17s20;s17s28s29;s30s31s39;s32s33s40;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;s39;s40;s40;s50;s51;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-7.7695,-1.6915,0;-9.4661,-1.3285,0;-7.5592,-.7085,0;-9.2558,-.3456,0;-7.279,2.3507,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.7218,-1.9965,0;-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;-10.3048,-5.2499,0;-8.6084,-5.6128,0;-10.0946,-4.2671,0;-8.3981,-4.63,0;-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;-9.7699,-6.8959,0;-8.931,-2.9744,0;-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;3.0029,2.2678,0;-9.5607,-5.918,0;-9.1402,-3.9523,0;-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;-7.3988,-2.0271,0;-9.9416,-1.4831,0;-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;-10.5695,-5.6741,0;-10.7683,-5.0625,0;-8.1087,-5.6314,0;-8.5404,-6.1082,0;-10.5943,-4.2499,0;-10.1654,-3.7721,0;-8.131,-4.2073,0;-7.9352,-4.8188,0;-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;-9.2809,-7.0005,0;-10.2588,-6.7913,0;-9.8745,-7.3848,0;-8.4421,-3.079,0;-9.42,-2.8698,0;-6.3125,.3531,0;-4.5804,.3505,0;
Duplicates	CHEMBL5185806_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185806_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185806_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185806_p0.sdf