CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198371_p0 (2541294)

Formula C₃₈H₅₁N₁₁O₂

MW 693.89

InChIKey BIUSVNJNAYIDLF-IHBONYPBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 108

Rotat_Bonds 13

Unbranched_Chain 2

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 6.68

logP 7.0451

PSA 122.67

MR 203.275

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.97324

PM7_Total_Energy_ev -7991.21106

PM7_Electronic_Energy_ev -97458.8053

PM7_Dipole_Debye 5.84192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 665.68

PM7_COSMO_Volue_cubic_ang 877.63

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 2.749301423027167

OPENEYE_Name 1-[5-~{tert}-butyl-2-[1-[2-[ethyl(methyl)amino]ethyl]pyrazol-4-yl]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(nn6c7cnn(c7)CCN(C)CC)C(C)(C)C

Canonical_SMILES CCN(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)/f/h40-41H

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)/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:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-7.279,2.3507,0;-9.2148,-.4373,0;-7.6331,-.7766,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-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;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;-8.0947,-6.0026,0;-8.0491,4.5635,0;-9.8787,3.7557,0;-9.3678,5.0744,0;-5.9228,-4.4917,0;-7.7284,-2.5579,0;-7.5059,-5.1943,0;-7.3228,-3.4719,0;-8.9639,4.1596,0;-9.1162,-1.4328,0;-8.7626,1.6954,0;2.6938,-.3126,0;3.2858,.5022,0;-8.1341,-1.6439,0;-8.0921,.9473,0;1.736,1.0058,0;3.0029,2.2678,0;-6.3117,.8531,0;-4.5797,.8505,0;-6.9172,-4.386,0;-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;-6.907,2.6848,0;-9.647,-.186,0;-7.1358,-.725,0;.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;-7.6905,-6.297,0;-8.4988,-5.7082,0;-8.3891,-6.4067,0;-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;-5.8699,-3.9945,0;-5.9756,-4.9889,0;-5.4256,-4.5446,0;-7.2714,-2.3551,0;-8.1854,-2.7607,0;-7.9101,-4.8999,0;-7.1018,-5.4887,0;-6.8658,-3.2691,0;-7.7798,-3.6748,0;-6.3125,.3531,0;-4.5804,.3505,0;

Duplicates CHEMBL5198371_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198371_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198371_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198371_p0.sdf

Formula	C₃₈H₅₁N₁₁O₂
MW	693.89
InChIKey	BIUSVNJNAYIDLF-IHBONYPBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	108
Rotat_Bonds	13
Unbranched_Chain	2
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	6.68
logP	7.0451
PSA	122.67
MR	203.275
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.97324
PM7_Total_Energy_ev	-7991.21106
PM7_Electronic_Energy_ev	-97458.8053
PM7_Dipole_Debye	5.84192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	665.68
PM7_COSMO_Volue_cubic_ang	877.63
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	2.749301423027167
OPENEYE_Name	1-[5-~{tert}-butyl-2-[1-[2-[ethyl(methyl)amino]ethyl]pyrazol-4-yl]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(nn6c7cnn(c7)CCN(C)CC)C(C)(C)C
Canonical_SMILES	CCN(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)/f/h40-41H
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)/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:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-7.279,2.3507,0;-9.2148,-.4373,0;-7.6331,-.7766,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-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;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;-8.0947,-6.0026,0;-8.0491,4.5635,0;-9.8787,3.7557,0;-9.3678,5.0744,0;-5.9228,-4.4917,0;-7.7284,-2.5579,0;-7.5059,-5.1943,0;-7.3228,-3.4719,0;-8.9639,4.1596,0;-9.1162,-1.4328,0;-8.7626,1.6954,0;2.6938,-.3126,0;3.2858,.5022,0;-8.1341,-1.6439,0;-8.0921,.9473,0;1.736,1.0058,0;3.0029,2.2678,0;-6.3117,.8531,0;-4.5797,.8505,0;-6.9172,-4.386,0;-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;-6.907,2.6848,0;-9.647,-.186,0;-7.1358,-.725,0;.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;-7.6905,-6.297,0;-8.4988,-5.7082,0;-8.3891,-6.4067,0;-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;-5.8699,-3.9945,0;-5.9756,-4.9889,0;-5.4256,-4.5446,0;-7.2714,-2.3551,0;-8.1854,-2.7607,0;-7.9101,-4.8999,0;-7.1018,-5.4887,0;-6.8658,-3.2691,0;-7.7798,-3.6748,0;-6.3125,.3531,0;-4.5804,.3505,0;
Duplicates	CHEMBL5198371_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198371_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198371_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198371_p0.sdf