CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185814_p7 (2527617)

Formula C₃₉H₅₁N₁₀O₃

MW 707.9

InChIKey JQAZHCPFFLFIHZ-DSZPLPLQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 103

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 109

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 13

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 7.48

logP 5.8152

PSA 128.17

MR 206.966

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.46975

PM7_Total_Energy_ev -8217.58555

PM7_Electronic_Energy_ev -101852.98477

PM7_Dipole_Debye 14.80943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.344

PM7_LUMO_Energy_ev -3.818

PM7_COSMO_Area_square_ang 664.12

PM7_COSMO_Volue_cubic_ang 887.16

PM7_Electron_Affinity_ev 3.818

PM7_Ionization_Energy_ev 10.344

PM7_Energy_Gap_ev 6.526

PM7_Global_Hardness_ev 3.263

PM7_Global_Softness_ev 0.30646644192460926

PM7_Chemical_Potential_ev -7.081

PM7_Electronigativity_ev 7.081

PM7_Back_Donation_Energy_ev -0.81575

PM7_Electrophilicity_ev 7.6831996628869135

OPENEYE_Name 2-[[6-[3-~{tert}-butyl-5-[[(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]carbamoylamino]pyrazol-1-yl]-2-pyridyl]oxy]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5C)NC(=O)Nc6cc(nn6c7cccc(n7)OCC[NH+](C)C)C(C)(C)C

Canonical_SMILES O=C(Nc1cc(nn1c1cccc(n1)OCC[NH+](C)C)C(C)(C)C)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCC[C@@H]1C

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)/p+1/fC39H51N10O3/h40,42,46H/q+1

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)/p+1/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:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-8.3668,-.6292,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-7.4163,-.9399,0;-9.115,-1.2927,0;-4.6394,-2.2371,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-4.9511,-3.1872,0;-7.2119,-1.9241,0;-8.9106,-2.2769,0;-5.4494,-1.6482,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-4.5812,-.1495,0;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;-3.1134,-4.0149,0;-4.7313,-5.1907,0;-3.3345,-5.4117,0;-8.0776,-5.679,0;-8.8569,-6.8592,0;-9.2578,-4.8998,0;-9.4583,-3.9201,0;-3.9223,-4.6028,0;-5.9515,-3.1903,0;-7.958,-2.5976,0;2.6938,-.3126,0;3.2858,.5022,0;-6.2613,-2.2347,0;1.736,1.0058,0;3.0029,2.2678,0;-5.448,-.6482,0;-4.5797,.8505,0;-9.0573,-5.8795,0;-3.7159,-.6507,0;-9.6588,-2.9404,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-8.4685,-.1396,0;-3.9012,3.1457,0;-.9361,2.62,0;-7.0436,-.6065,0;-9.5896,-1.1353,0;-4.1636,-2.0833,0;.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;-3.4073,-3.6104,0;-2.8195,-4.4194,0;-2.7089,-3.721,0;-4.4373,-5.5952,0;-5.0252,-4.7862,0;-5.1358,-5.4846,0;-2.93,-5.1178,0;-3.7389,-5.7057,0;-3.0405,-5.8162,0;-8.1779,-5.1891,0;-7.9774,-6.1688,0;-7.5878,-5.5788,0;-8.367,-6.7589,0;-9.3467,-6.9594,0;-8.7566,-7.349,0;-8.768,-4.7995,0;-9.7477,-5,0;-9.9482,-4.0203,0;-8.9685,-3.8198,0;-5.8806,-.3975,0;-5.0123,1.1012,0;-9.5472,-5.9797,0;

Duplicates CHEMBL5185814_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185814_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185814_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185814_p7.sdf

Formula	C₃₉H₅₁N₁₀O₃
MW	707.9
InChIKey	JQAZHCPFFLFIHZ-DSZPLPLQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	103
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	109
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	13
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	7.48
logP	5.8152
PSA	128.17
MR	206.966
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.46975
PM7_Total_Energy_ev	-8217.58555
PM7_Electronic_Energy_ev	-101852.98477
PM7_Dipole_Debye	14.80943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.344
PM7_LUMO_Energy_ev	-3.818
PM7_COSMO_Area_square_ang	664.12
PM7_COSMO_Volue_cubic_ang	887.16
PM7_Electron_Affinity_ev	3.818
PM7_Ionization_Energy_ev	10.344
PM7_Energy_Gap_ev	6.526
PM7_Global_Hardness_ev	3.263
PM7_Global_Softness_ev	0.30646644192460926
PM7_Chemical_Potential_ev	-7.081
PM7_Electronigativity_ev	7.081
PM7_Back_Donation_Energy_ev	-0.81575
PM7_Electrophilicity_ev	7.6831996628869135
OPENEYE_Name	2-[[6-[3-~{tert}-butyl-5-[[(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]carbamoylamino]pyrazol-1-yl]-2-pyridyl]oxy]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5C)NC(=O)Nc6cc(nn6c7cccc(n7)OCC[NH+](C)C)C(C)(C)C
Canonical_SMILES	O=C(Nc1cc(nn1c1cccc(n1)OCC[NH+](C)C)C(C)(C)C)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCC[C@@H]1C
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)/p+1/fC39H51N10O3/h40,42,46H/q+1
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)/p+1/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:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-8.3668,-.6292,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-7.4163,-.9399,0;-9.115,-1.2927,0;-4.6394,-2.2371,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-4.9511,-3.1872,0;-7.2119,-1.9241,0;-8.9106,-2.2769,0;-5.4494,-1.6482,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-4.5812,-.1495,0;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;-3.1134,-4.0149,0;-4.7313,-5.1907,0;-3.3345,-5.4117,0;-8.0776,-5.679,0;-8.8569,-6.8592,0;-9.2578,-4.8998,0;-9.4583,-3.9201,0;-3.9223,-4.6028,0;-5.9515,-3.1903,0;-7.958,-2.5976,0;2.6938,-.3126,0;3.2858,.5022,0;-6.2613,-2.2347,0;1.736,1.0058,0;3.0029,2.2678,0;-5.448,-.6482,0;-4.5797,.8505,0;-9.0573,-5.8795,0;-3.7159,-.6507,0;-9.6588,-2.9404,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-8.4685,-.1396,0;-3.9012,3.1457,0;-.9361,2.62,0;-7.0436,-.6065,0;-9.5896,-1.1353,0;-4.1636,-2.0833,0;.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;-3.4073,-3.6104,0;-2.8195,-4.4194,0;-2.7089,-3.721,0;-4.4373,-5.5952,0;-5.0252,-4.7862,0;-5.1358,-5.4846,0;-2.93,-5.1178,0;-3.7389,-5.7057,0;-3.0405,-5.8162,0;-8.1779,-5.1891,0;-7.9774,-6.1688,0;-7.5878,-5.5788,0;-8.367,-6.7589,0;-9.3467,-6.9594,0;-8.7566,-7.349,0;-8.768,-4.7995,0;-9.7477,-5,0;-9.9482,-4.0203,0;-8.9685,-3.8198,0;-5.8806,-.3975,0;-5.0123,1.1012,0;-9.5472,-5.9797,0;
Duplicates	CHEMBL5185814_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185814_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185814_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185814_p7.sdf