CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185814_p0 (2527616)

Formula C₃₉H₅₀N₁₀O₃

MW 706.89

InChIKey JQAZHCPFFLFIHZ-DHZUSWRQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 108

Rotat_Bonds 13

Unbranched_Chain 3

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 7.48

logP 7.2323

PSA 126.97

MR 205.708

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.87437

PM7_Total_Energy_ev -8210.29646

PM7_Electronic_Energy_ev -100931.24029

PM7_Dipole_Debye 4.72509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 668.27

PM7_COSMO_Volue_cubic_ang 885.77

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -4.649

PM7_Electronigativity_ev 4.649

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 2.7680841444672133

OPENEYE_Name 1-[5-~{tert}-butyl-2-[6-[2-(dimethylamino)ethoxy]-2-pyridyl]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(nn6c7cccc(n7)OCCN(C)C)C(C)(C)C

Canonical_SMILES CN(CCOc1cccc(n1)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/C39H50N10O3/c1-26-12-9-10-21-47(26)38-44-43-34-20-17-27(25-48(34)38)52-31-19-18-30(28-13-7-8-14-29(28)31)40-37(50)42-35-24-32(39(2,3)4)45-49(35)33-15-11-16-36(41-33)51-23-22-46(5)6/h7-8,11,13-17,20,24-26,30-31H,9-10,12,18-19,21-23H2,1-6H3,(H2,40,42,50)/f/h40,42H

InChI_3D 1S/C39H50N10O3/c1-26-12-9-10-21-47(26)38-44-43-34-20-17-27(25-48(34)38)52-31-19-18-30(28-13-7-8-14-29(28)31)40-37(50)42-35-24-32(39(2,3)4)45-49(35)33-15-11-16-36(41-33)51-23-22-46(5)6/h7-8,11,13-17,20,24-26,30-31H,9-10,12,18-19,21-23H2,1-6H3,(H2,40,42,50)/t26-,30-,31+/m0/s1

AuxInfo 1/1/N:31,32,33,34,35,36,1,2,22,23,3,26,4,5,6,7,18,24,25,17,27,37,38,8,19,30,20,9,10,28,29,11,12,15,14,13,21,16,39,48,41,47,42,43,40,49,46,45,44,50,51,52/E:(2,3,4)(5,6)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s8;s6;d7;d8;;;s15;d17;;s18d19;;;s22;;s24;s22;s23;s9s24;s10s25;s26;s30;;;;;;;s37;s11s32s33s34;d11;d12s13;d15;d16s42;s12s14s40;s15s16s19;s16s27s30;s14s21;s21s28;s35s36s37;d21;s13s38;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s47;s48;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-7.7623,-1.6799,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-7.5532,-.7019,0;-8.712,-1.9932,0;-7.279,2.3507,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.2571,2.5587,0;-8.3013,-.0306,0;-9.4601,-1.3219,0;-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;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;-8.0491,4.5635,0;-9.8787,3.7557,0;-9.3678,5.0744,0;-12.445,1.341,0;-13.598,.0485,0;-11.9022,-.3038,0;-11.1559,-.9695,0;-8.9639,4.1596,0;-8.7626,1.6954,0;-9.2586,-.3371,0;2.6938,-.3126,0;3.2858,.5022,0;-8.0921,.9473,0;1.736,1.0058,0;3.0029,2.2678,0;-6.3117,.8531,0;-4.5797,.8505,0;-12.6484,.3619,0;-5.4435,2.3518,0;-10.4097,-1.6352,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-7.3902,-2.0138,0;-3.9012,3.1457,0;-.9361,2.62,0;-7.0777,-.5473,0;-8.8144,-2.4826,0;-6.907,2.6848,0;.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;-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;-11.9554,1.2393,0;-12.9345,1.4427,0;-12.3433,1.8305,0;-13.7547,.5233,0;-13.4413,-.4263,0;-14.0728,-.1082,0;-11.5693,.0693,0;-12.235,-.677,0;-11.4888,-1.3427,0;-10.8231,-.5964,0;-6.3125,.3531,0;-4.5804,.3505,0;

Duplicates CHEMBL5185814_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185814_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185814_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185814_p0.sdf

Formula	C₃₉H₅₀N₁₀O₃
MW	706.89
InChIKey	JQAZHCPFFLFIHZ-DHZUSWRQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	108
Rotat_Bonds	13
Unbranched_Chain	3
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	7.48
logP	7.2323
PSA	126.97
MR	205.708
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.87437
PM7_Total_Energy_ev	-8210.29646
PM7_Electronic_Energy_ev	-100931.24029
PM7_Dipole_Debye	4.72509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	668.27
PM7_COSMO_Volue_cubic_ang	885.77
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-4.649
PM7_Electronigativity_ev	4.649
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	2.7680841444672133
OPENEYE_Name	1-[5-~{tert}-butyl-2-[6-[2-(dimethylamino)ethoxy]-2-pyridyl]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(nn6c7cccc(n7)OCCN(C)C)C(C)(C)C
Canonical_SMILES	CN(CCOc1cccc(n1)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/C39H50N10O3/c1-26-12-9-10-21-47(26)38-44-43-34-20-17-27(25-48(34)38)52-31-19-18-30(28-13-7-8-14-29(28)31)40-37(50)42-35-24-32(39(2,3)4)45-49(35)33-15-11-16-36(41-33)51-23-22-46(5)6/h7-8,11,13-17,20,24-26,30-31H,9-10,12,18-19,21-23H2,1-6H3,(H2,40,42,50)/f/h40,42H
InChI_3D	1S/C39H50N10O3/c1-26-12-9-10-21-47(26)38-44-43-34-20-17-27(25-48(34)38)52-31-19-18-30(28-13-7-8-14-29(28)31)40-37(50)42-35-24-32(39(2,3)4)45-49(35)33-15-11-16-36(41-33)51-23-22-46(5)6/h7-8,11,13-17,20,24-26,30-31H,9-10,12,18-19,21-23H2,1-6H3,(H2,40,42,50)/t26-,30-,31+/m0/s1
AuxInfo	1/1/N:31,32,33,34,35,36,1,2,22,23,3,26,4,5,6,7,18,24,25,17,27,37,38,8,19,30,20,9,10,28,29,11,12,15,14,13,21,16,39,48,41,47,42,43,40,49,46,45,44,50,51,52/E:(2,3,4)(5,6)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s8;s6;d7;d8;;;s15;d17;;s18d19;;;s22;;s24;s22;s23;s9s24;s10s25;s26;s30;;;;;;;s37;s11s32s33s34;d11;d12s13;d15;d16s42;s12s14s40;s15s16s19;s16s27s30;s14s21;s21s28;s35s36s37;d21;s13s38;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s47;s48;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-7.7623,-1.6799,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-7.5532,-.7019,0;-8.712,-1.9932,0;-7.279,2.3507,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.2571,2.5587,0;-8.3013,-.0306,0;-9.4601,-1.3219,0;-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;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;-8.0491,4.5635,0;-9.8787,3.7557,0;-9.3678,5.0744,0;-12.445,1.341,0;-13.598,.0485,0;-11.9022,-.3038,0;-11.1559,-.9695,0;-8.9639,4.1596,0;-8.7626,1.6954,0;-9.2586,-.3371,0;2.6938,-.3126,0;3.2858,.5022,0;-8.0921,.9473,0;1.736,1.0058,0;3.0029,2.2678,0;-6.3117,.8531,0;-4.5797,.8505,0;-12.6484,.3619,0;-5.4435,2.3518,0;-10.4097,-1.6352,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-7.3902,-2.0138,0;-3.9012,3.1457,0;-.9361,2.62,0;-7.0777,-.5473,0;-8.8144,-2.4826,0;-6.907,2.6848,0;.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;-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;-11.9554,1.2393,0;-12.9345,1.4427,0;-12.3433,1.8305,0;-13.7547,.5233,0;-13.4413,-.4263,0;-14.0728,-.1082,0;-11.5693,.0693,0;-12.235,-.677,0;-11.4888,-1.3427,0;-10.8231,-.5964,0;-6.3125,.3531,0;-4.5804,.3505,0;
Duplicates	CHEMBL5185814_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185814_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185814_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185814_p0.sdf