CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189475_p7 (2531555)

Formula C₃₈H₅₀N₁₁O₃

MW 708.89

InChIKey JUBULNBXYJRKTJ-RILWHUJQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 102

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 108

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 14

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 6.18

logP 5.2102

PSA 141.06

MR 204.761

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.6266

PM7_Total_Energy_ev -8266.77241

PM7_Electronic_Energy_ev -103656.09065

PM7_Dipole_Debye 16.68553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.798

PM7_LUMO_Energy_ev -3.451

PM7_COSMO_Area_square_ang 658.23

PM7_COSMO_Volue_cubic_ang 881.21

PM7_Electron_Affinity_ev 3.451

PM7_Ionization_Energy_ev 10.798

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -7.1245

PM7_Electronigativity_ev 7.1245

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 6.9087382945419895

OPENEYE_Name 2-[5-[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]pyridazin-3-yl]oxyethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5C)NC(=O)Nc6cc(nn6c7cc(nnc7)OCC[NH+](C)C)C(C)(C)C

Canonical_SMILES C[NH+](CCOc1nncc(c1)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/C38H49N11O3/c1-25-11-9-10-18-47(25)37-44-42-33-17-14-27(24-48(33)37)52-31-16-15-30(28-12-7-8-13-29(28)31)40-36(50)41-34-22-32(38(2,3)4)45-49(34)26-21-35(43-39-23-26)51-20-19-46(5)6/h7-8,12-14,17,21-25,30-31H,9-11,15-16,18-20H2,1-6H3,(H2,40,41,50)/p+1/fC38H50N11O3/h40-41,46H/q+1

InChI_3D 1S/C38H49N11O3/c1-25-11-9-10-18-47(25)37-44-42-33-17-14-27(24-48(33)37)52-31-16-15-30(28-12-7-8-13-29(28)31)40-36(50)41-34-22-32(38(2,3)4)45-49(34)26-21-35(43-39-23-26)51-20-19-46(5)6/h7-8,12-14,17,21-25,30-31H,9-11,15-16,18-20H2,1-6H3,(H2,40,41,50)/p+1/t25-,30-,31+/m0/s1

AuxInfo 1/1/N:30,31,32,33,34,35,1,2,21,22,25,3,4,17,23,24,16,26,36,37,5,6,7,18,29,10,19,8,9,27,28,11,14,13,12,20,15,38,39,48,47,42,41,43,40,49,46,45,44,50,51,52/E:(2,3,4)(5,6)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d5s7;s6;s5;d6;;;s14;d16;;s17d18;;;s21;;s23;s21;s22;s8s23;s9s24;s25;s29;;;;;;;s36;s11s31s32s33;d7;d11;d12s39;d14;d15s42;s10s13s40;s14s15s18;s15s26s29;s13s20;s20s27;s34s35s36;d20;s12s37;s19s28;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s47;s48;s49;/rC:-3.4178,4.1991,0;-2.4276,4.0236,0;-4.0595,3.4314,0;-2.079,3.0804,0;-8.7161,-.9459,0;-5.9401,-2.238,0;-9.255,-2.5949,0;-3.721,2.4887,0;-2.7305,2.3144,0;-8.5125,-1.925,0;-6.2518,-3.1881,0;-9.6715,-.6337,0;-6.7501,-1.6491,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-5.8819,-.1504,0;3.6242,4.1798,0;2.6454,3.9748,0;-4.0221,.7773,0;-3.0317,.603,0;4.2954,3.4386,0;2.3347,3.0188,0;-4.3635,1.7224,0;-2.3827,1.3739,0;3.9848,2.4826,0;4.0236,1.4833,0;-4.4141,-4.0158,0;-6.032,-5.1916,0;-4.6351,-5.4127,0;-13.0372,.3358,0;-13.6734,1.5988,0;-11.7742,.9721,0;-10.8245,.6587,0;-5.223,-4.6037,0;-10.2103,-2.2827,0;-7.2522,-3.1912,0;-10.4233,-1.3006,0;2.6938,-.3126,0;3.2858,.5022,0;-7.562,-2.2356,0;1.736,1.0058,0;3.0029,2.2678,0;-6.7486,-.6491,0;-5.8804,.8496,0;-12.7238,1.2855,0;-5.0166,-.6517,0;-9.8749,.3454,0;-1.5181,1.8764,0;-3.5891,4.6689,0;-2.1069,4.4072,0;-4.5518,3.5188,0;-1.5867,2.9931,0;-8.3435,-.6125,0;-5.4643,-2.0842,0;-9.1511,-3.084,0;.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;-4.0224,.2773,0;-4.5147,.6912,0;-2.5989,.3526,0;-3.2028,.1332,0;4.7371,3.2043,0;4.6025,3.8332,0;1.8937,3.2544,0;2.0253,2.626,0;-4.6847,2.1056,0;-2.061,.991,0;4.4801,2.414,0;3.524,1.4639,0;4.5232,1.5027,0;4.043,.9837,0;-4.708,-3.6114,0;-4.1201,-4.4203,0;-4.0096,-3.7219,0;-5.738,-5.5961,0;-6.3259,-4.7871,0;-6.4364,-5.4856,0;-4.2307,-5.1187,0;-5.0396,-5.7066,0;-4.3412,-5.8171,0;-12.5624,.1791,0;-13.512,.4925,0;-13.1939,-.139,0;-13.8301,1.124,0;-13.5168,2.0736,0;-14.1483,1.7555,0;-11.9309,.4973,0;-11.6175,1.4469,0;-10.9812,.1839,0;-10.6679,1.1335,0;-7.1813,-.3984,0;-6.313,1.1003,0;-12.5671,1.7603,0;

Duplicates CHEMBL5189475_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189475_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189475_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189475_p7.sdf

Formula	C₃₈H₅₀N₁₁O₃
MW	708.89
InChIKey	JUBULNBXYJRKTJ-RILWHUJQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	102
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	108
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	14
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	6.18
logP	5.2102
PSA	141.06
MR	204.761
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.6266
PM7_Total_Energy_ev	-8266.77241
PM7_Electronic_Energy_ev	-103656.09065
PM7_Dipole_Debye	16.68553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.798
PM7_LUMO_Energy_ev	-3.451
PM7_COSMO_Area_square_ang	658.23
PM7_COSMO_Volue_cubic_ang	881.21
PM7_Electron_Affinity_ev	3.451
PM7_Ionization_Energy_ev	10.798
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-7.1245
PM7_Electronigativity_ev	7.1245
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	6.9087382945419895
OPENEYE_Name	2-[5-[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]pyridazin-3-yl]oxyethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5C)NC(=O)Nc6cc(nn6c7cc(nnc7)OCC[NH+](C)C)C(C)(C)C
Canonical_SMILES	C[NH+](CCOc1nncc(c1)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/C38H49N11O3/c1-25-11-9-10-18-47(25)37-44-42-33-17-14-27(24-48(33)37)52-31-16-15-30(28-12-7-8-13-29(28)31)40-36(50)41-34-22-32(38(2,3)4)45-49(34)26-21-35(43-39-23-26)51-20-19-46(5)6/h7-8,12-14,17,21-25,30-31H,9-11,15-16,18-20H2,1-6H3,(H2,40,41,50)/p+1/fC38H50N11O3/h40-41,46H/q+1
InChI_3D	1S/C38H49N11O3/c1-25-11-9-10-18-47(25)37-44-42-33-17-14-27(24-48(33)37)52-31-16-15-30(28-12-7-8-13-29(28)31)40-36(50)41-34-22-32(38(2,3)4)45-49(34)26-21-35(43-39-23-26)51-20-19-46(5)6/h7-8,12-14,17,21-25,30-31H,9-11,15-16,18-20H2,1-6H3,(H2,40,41,50)/p+1/t25-,30-,31+/m0/s1
AuxInfo	1/1/N:30,31,32,33,34,35,1,2,21,22,25,3,4,17,23,24,16,26,36,37,5,6,7,18,29,10,19,8,9,27,28,11,14,13,12,20,15,38,39,48,47,42,41,43,40,49,46,45,44,50,51,52/E:(2,3,4)(5,6)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d5s7;s6;s5;d6;;;s14;d16;;s17d18;;;s21;;s23;s21;s22;s8s23;s9s24;s25;s29;;;;;;;s36;s11s31s32s33;d7;d11;d12s39;d14;d15s42;s10s13s40;s14s15s18;s15s26s29;s13s20;s20s27;s34s35s36;d20;s12s37;s19s28;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s47;s48;s49;/rC:-3.4178,4.1991,0;-2.4276,4.0236,0;-4.0595,3.4314,0;-2.079,3.0804,0;-8.7161,-.9459,0;-5.9401,-2.238,0;-9.255,-2.5949,0;-3.721,2.4887,0;-2.7305,2.3144,0;-8.5125,-1.925,0;-6.2518,-3.1881,0;-9.6715,-.6337,0;-6.7501,-1.6491,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-5.8819,-.1504,0;3.6242,4.1798,0;2.6454,3.9748,0;-4.0221,.7773,0;-3.0317,.603,0;4.2954,3.4386,0;2.3347,3.0188,0;-4.3635,1.7224,0;-2.3827,1.3739,0;3.9848,2.4826,0;4.0236,1.4833,0;-4.4141,-4.0158,0;-6.032,-5.1916,0;-4.6351,-5.4127,0;-13.0372,.3358,0;-13.6734,1.5988,0;-11.7742,.9721,0;-10.8245,.6587,0;-5.223,-4.6037,0;-10.2103,-2.2827,0;-7.2522,-3.1912,0;-10.4233,-1.3006,0;2.6938,-.3126,0;3.2858,.5022,0;-7.562,-2.2356,0;1.736,1.0058,0;3.0029,2.2678,0;-6.7486,-.6491,0;-5.8804,.8496,0;-12.7238,1.2855,0;-5.0166,-.6517,0;-9.8749,.3454,0;-1.5181,1.8764,0;-3.5891,4.6689,0;-2.1069,4.4072,0;-4.5518,3.5188,0;-1.5867,2.9931,0;-8.3435,-.6125,0;-5.4643,-2.0842,0;-9.1511,-3.084,0;.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;-4.0224,.2773,0;-4.5147,.6912,0;-2.5989,.3526,0;-3.2028,.1332,0;4.7371,3.2043,0;4.6025,3.8332,0;1.8937,3.2544,0;2.0253,2.626,0;-4.6847,2.1056,0;-2.061,.991,0;4.4801,2.414,0;3.524,1.4639,0;4.5232,1.5027,0;4.043,.9837,0;-4.708,-3.6114,0;-4.1201,-4.4203,0;-4.0096,-3.7219,0;-5.738,-5.5961,0;-6.3259,-4.7871,0;-6.4364,-5.4856,0;-4.2307,-5.1187,0;-5.0396,-5.7066,0;-4.3412,-5.8171,0;-12.5624,.1791,0;-13.512,.4925,0;-13.1939,-.139,0;-13.8301,1.124,0;-13.5168,2.0736,0;-14.1483,1.7555,0;-11.9309,.4973,0;-11.6175,1.4469,0;-10.9812,.1839,0;-10.6679,1.1335,0;-7.1813,-.3984,0;-6.313,1.1003,0;-12.5671,1.7603,0;
Duplicates	CHEMBL5189475_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189475_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189475_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189475_p7.sdf