CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198371_p7 (2541295)

Formula C₃₈H₅₂N₁₁O₂

MW 694.9

InChIKey BIUSVNJNAYIDLF-ONRDESCVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 103

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 109

Rotat_Bonds 13

Unbranched_Chain 2

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 6.68

logP 5.628

PSA 123.87

MR 204.533

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 247.12846

PM7_Total_Energy_ev -7998.31439

PM7_Electronic_Energy_ev -92943.1135

PM7_Dipole_Debye 33.95433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.628

PM7_LUMO_Energy_ev -3.674

PM7_COSMO_Area_square_ang 718.35

PM7_COSMO_Volue_cubic_ang 861.81

PM7_Electron_Affinity_ev 3.674

PM7_Ionization_Energy_ev 9.628

PM7_Energy_Gap_ev 5.954

PM7_Global_Hardness_ev 2.977

PM7_Global_Softness_ev 0.3359086328518643

PM7_Chemical_Potential_ev -6.651

PM7_Electronigativity_ev 6.651

PM7_Back_Donation_Energy_ev -0.74425

PM7_Electrophilicity_ev 7.429593718508566

OPENEYE_Name (~{R})-2-[4-[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]pyrazol-1-yl]ethyl-ethyl-methyl-ammonium

SMILES c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5C)NC(=O)Nc6cc(nn6c7cnn(c7)CC[NH+](C)CC)C(C)(C)C

Canonical_SMILES CC[N@H+](CCn1ncc(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/C38H51N11O2/c1-7-45(6)20-21-46-24-27(23-39-46)49-35(22-33(44-49)38(3,4)5)41-36(50)40-31-16-17-32(30-14-9-8-13-29(30)31)51-28-15-18-34-42-43-37(48(34)25-28)47-19-11-10-12-26(47)2/h8-9,13-15,18,22-26,31-32H,7,10-12,16-17,19-21H2,1-6H3,(H2,40,41,50)/p+1/fC38H52N11O2/h40-41,45H/q+1

InChI_3D 1S/C38H51N11O2/c1-7-45(6)20-21-46-24-27(23-39-46)49-35(22-33(44-49)38(3,4)5)41-36(50)40-31-16-17-32(30-14-9-8-13-29(30)31)51-28-15-18-34-42-43-37(48(34)25-28)47-19-11-10-12-26(47)2/h8-9,13-15,18,22-26,31-32H,7,10-12,16-17,19-21H2,1-6H3,(H2,40,41,50)/p+1/t26-,31-,32+/m0/s1

AuxInfo 1/1/N:30,29,31,32,33,34,36,1,2,20,21,24,3,4,16,22,23,15,25,37,35,5,6,7,17,28,10,18,8,9,26,27,11,13,12,19,14,38,39,48,47,41,42,40,49,43,46,45,44,50,51/E:(3,4,5)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;s6d7;s5;d5;;;s13;d15;;s16d17;;;s20;;s22;s20;s21;s8s22;s9s23;s24;s28;;;;;;;s30;s35;s11s31s32s33;d6;d11;d13;d14s41;s7s35s39;s10s12s40;s13s14s17;s14s25s28;s12s19;s19s26;s34s36s37;d19;s18s27;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;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;-5.9401,-2.238,0;-9.3233,-2.5103,0;-8.8217,-.9724,0;-3.721,2.4887,0;-2.7305,2.3144,0;-8.5125,-1.925,0;-6.2518,-3.1881,0;-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;-12.755,3.0807,0;-4.4141,-4.0158,0;-6.032,-5.1916,0;-4.6351,-5.4127,0;-12.3923,.8742,0;-10.4096,-.1595,0;-12.1686,2.2706,0;-10.9959,.6505,0;-5.223,-4.6037,0;-10.1344,-1.9248,0;-7.2522,-3.1912,0;2.6938,-.3126,0;3.2858,.5022,0;-9.8232,-.9696,0;-7.562,-2.2356,0;1.736,1.0058,0;3.0029,2.2678,0;-6.7486,-.6491,0;-5.8804,.8496,0;-11.5823,1.4606,0;-5.0166,-.6517,0;-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;-5.4643,-2.0842,0;-9.3232,-3.0103,0;-8.5271,-.5683,0;.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;-12.3499,3.3739,0;-13.16,2.7875,0;-13.0481,3.4857,0;-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;-12.0992,.4692,0;-12.6855,1.2793,0;-12.7974,.5811,0;-10.0045,.1336,0;-10.8146,-.4527,0;-12.5736,1.9775,0;-11.7636,2.5638,0;-11.401,.3573,0;-10.5909,.9437,0;-7.1813,-.3984,0;-6.313,1.1003,0;-11.1772,1.7538,0;

Duplicates CHEMBL5198371_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198371_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198371_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198371_p7.sdf

Formula	C₃₈H₅₂N₁₁O₂
MW	694.9
InChIKey	BIUSVNJNAYIDLF-ONRDESCVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	103
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	109
Rotat_Bonds	13
Unbranched_Chain	2
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	6.68
logP	5.628
PSA	123.87
MR	204.533
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	247.12846
PM7_Total_Energy_ev	-7998.31439
PM7_Electronic_Energy_ev	-92943.1135
PM7_Dipole_Debye	33.95433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.628
PM7_LUMO_Energy_ev	-3.674
PM7_COSMO_Area_square_ang	718.35
PM7_COSMO_Volue_cubic_ang	861.81
PM7_Electron_Affinity_ev	3.674
PM7_Ionization_Energy_ev	9.628
PM7_Energy_Gap_ev	5.954
PM7_Global_Hardness_ev	2.977
PM7_Global_Softness_ev	0.3359086328518643
PM7_Chemical_Potential_ev	-6.651
PM7_Electronigativity_ev	6.651
PM7_Back_Donation_Energy_ev	-0.74425
PM7_Electrophilicity_ev	7.429593718508566
OPENEYE_Name	(~{R})-2-[4-[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]pyrazol-1-yl]ethyl-ethyl-methyl-ammonium
SMILES	c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5C)NC(=O)Nc6cc(nn6c7cnn(c7)CC[NH+](C)CC)C(C)(C)C
Canonical_SMILES	CC[N@H+](CCn1ncc(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/C38H51N11O2/c1-7-45(6)20-21-46-24-27(23-39-46)49-35(22-33(44-49)38(3,4)5)41-36(50)40-31-16-17-32(30-14-9-8-13-29(30)31)51-28-15-18-34-42-43-37(48(34)25-28)47-19-11-10-12-26(47)2/h8-9,13-15,18,22-26,31-32H,7,10-12,16-17,19-21H2,1-6H3,(H2,40,41,50)/p+1/fC38H52N11O2/h40-41,45H/q+1
InChI_3D	1S/C38H51N11O2/c1-7-45(6)20-21-46-24-27(23-39-46)49-35(22-33(44-49)38(3,4)5)41-36(50)40-31-16-17-32(30-14-9-8-13-29(30)31)51-28-15-18-34-42-43-37(48(34)25-28)47-19-11-10-12-26(47)2/h8-9,13-15,18,22-26,31-32H,7,10-12,16-17,19-21H2,1-6H3,(H2,40,41,50)/p+1/t26-,31-,32+/m0/s1
AuxInfo	1/1/N:30,29,31,32,33,34,36,1,2,20,21,24,3,4,16,22,23,15,25,37,35,5,6,7,17,28,10,18,8,9,26,27,11,13,12,19,14,38,39,48,47,41,42,40,49,43,46,45,44,50,51/E:(3,4,5)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;s6d7;s5;d5;;;s13;d15;;s16d17;;;s20;;s22;s20;s21;s8s22;s9s23;s24;s28;;;;;;;s30;s35;s11s31s32s33;d6;d11;d13;d14s41;s7s35s39;s10s12s40;s13s14s17;s14s25s28;s12s19;s19s26;s34s36s37;d19;s18s27;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;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;-5.9401,-2.238,0;-9.3233,-2.5103,0;-8.8217,-.9724,0;-3.721,2.4887,0;-2.7305,2.3144,0;-8.5125,-1.925,0;-6.2518,-3.1881,0;-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;-12.755,3.0807,0;-4.4141,-4.0158,0;-6.032,-5.1916,0;-4.6351,-5.4127,0;-12.3923,.8742,0;-10.4096,-.1595,0;-12.1686,2.2706,0;-10.9959,.6505,0;-5.223,-4.6037,0;-10.1344,-1.9248,0;-7.2522,-3.1912,0;2.6938,-.3126,0;3.2858,.5022,0;-9.8232,-.9696,0;-7.562,-2.2356,0;1.736,1.0058,0;3.0029,2.2678,0;-6.7486,-.6491,0;-5.8804,.8496,0;-11.5823,1.4606,0;-5.0166,-.6517,0;-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;-5.4643,-2.0842,0;-9.3232,-3.0103,0;-8.5271,-.5683,0;.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;-12.3499,3.3739,0;-13.16,2.7875,0;-13.0481,3.4857,0;-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;-12.0992,.4692,0;-12.6855,1.2793,0;-12.7974,.5811,0;-10.0045,.1336,0;-10.8146,-.4527,0;-12.5736,1.9775,0;-11.7636,2.5638,0;-11.401,.3573,0;-10.5909,.9437,0;-7.1813,-.3984,0;-6.313,1.1003,0;-11.1772,1.7538,0;
Duplicates	CHEMBL5198371_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198371_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198371_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198371_p7.sdf