CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190292_p7 (2532490)

Formula C₄₃H₅₇N₁₀O₃

MW 761.99

InChIKey NZLNBANDBWJQCR-HAGSBUFZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 113

Number_Heavy_Atoms 56

Number_Rings 8

Number_Bonds 120

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 13

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 6.8

logP 7.6131

PSA 118.52

MR 231.909

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.34357

PM7_Total_Energy_ev -8789.79417

PM7_Electronic_Energy_ev -115079.73137

PM7_Dipole_Debye 12.85178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.307

PM7_LUMO_Energy_ev -3.516

PM7_COSMO_Area_square_ang 713.68

PM7_COSMO_Volue_cubic_ang 967.15

PM7_Electron_Affinity_ev 3.516

PM7_Ionization_Energy_ev 10.307

PM7_Energy_Gap_ev 6.791

PM7_Global_Hardness_ev 3.3955

PM7_Global_Softness_ev 0.2945074363127669

PM7_Chemical_Potential_ev -6.9115

PM7_Electronigativity_ev 6.9115

PM7_Back_Donation_Energy_ev -0.848875

PM7_Electrophilicity_ev 7.03413816080106

OPENEYE_Name 1-[5-~{tert}-butyl-2-[3-[2-(4-methylpiperazin-1-ium-1-yl)ethoxy]phenyl]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(c7)OCC[NH+]8CCN(CC8)C)C(C)(C)C

Canonical_SMILES CN1CC[NH+](CC1)CCOc1cccc(c1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCC[C@@H]1C)C(C)(C)C

InChI 1/C43H56N10O3/c1-30-11-8-9-20-51(30)42-47-46-39-19-16-33(29-52(39)42)56-37-18-17-36(34-14-6-7-15-35(34)37)44-41(54)45-40-28-38(43(2,3)4)48-53(40)31-12-10-13-32(27-31)55-26-25-50-23-21-49(5)22-24-50/h6-7,10,12-16,19,27-30,36-37H,8-9,11,17-18,20-26H2,1-5H3,(H2,44,45,54)/p+1/fC43H57N10O3/h44-45,50H/q+1

InChI_3D 1S/C43H56N10O3/c1-30-11-8-9-20-51(30)42-47-46-39-19-16-33(29-52(39)42)56-37-18-17-36(34-14-6-7-15-35(34)37)44-41(54)45-40-28-38(43(2,3)4)48-53(40)31-12-10-13-32(27-31)55-26-25-50-23-21-49(5)22-24-50/h6-7,10,12-16,19,27-30,36-37H,8-9,11,17-18,20-26H2,1-5H3,(H2,44,45,54)/p+1/t30-,36-,37+/m0/s1

AuxInfo 1/1/N:36,37,38,39,40,1,2,23,24,3,27,6,7,4,5,19,25,26,18,28,29,30,31,32,41,42,8,9,20,35,12,13,21,10,11,33,34,14,16,15,22,17,43,53,52,45,46,44,50,51,49,48,47,54,55,56/E:(2,3,4)(21,22)(23,24)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d5s10;s6d8;d7s8;s9;d9;;;s16;d18;;s19d20;;;s23;;s25;s23;s24;;;s29;s30;s10s25;s11s26;s27;s35;;;;;;s41;s14s37s38s39;d14;d16;d17s45;s12s15s44;s16s17s20;s17s28s35;s29s30s40;s31s32s41;s15s22;s22s33;d22;s13s42;s21s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s52;s53;s51;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-9.4658,-1.3167,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-9.2523,-.3397,0;-8.7206,-1.9914,0;-7.5561,-.7052,0;-7.279,2.3507,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.3013,-.0306,0;-7.762,-1.6891,0;-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;-6.3352,-6.9557,0;-7.8676,-7.7689,0;-6.8064,-6.0678,0;-8.3388,-6.881,0;-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;-6.3994,-8.6851,0;-7.4419,-4.3154,0;-7.2313,-3.3378,0;-8.9639,4.1596,0;-8.7626,1.6954,0;2.6938,-.3126,0;3.2858,.5022,0;-8.0921,.9473,0;1.736,1.0058,0;3.0029,2.2678,0;-6.8682,-7.8018,0;-7.8105,-6.0261,0;-6.3117,.8531,0;-4.5797,.8505,0;-5.4435,2.3518,0;-7.0207,-2.3602,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-9.9419,-1.4692,0;-3.9012,3.1457,0;-.9361,2.62,0;-9.623,-.0042,0;-8.8274,-2.4799,0;-7.0806,-.5506,0;-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;-5.9646,-7.2912,0;-5.9407,-6.6485,0;-8.3432,-7.9234,0;-7.7975,-8.2639,0;-6.3304,-5.9146,0;-6.8736,-5.5724,0;-8.7114,-6.5476,0;-8.7324,-7.1893,0;-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;-6.8411,-8.9195,0;-5.9578,-8.4508,0;-6.1651,-9.1268,0;-7.9307,-4.2101,0;-6.9531,-4.4207,0;-7.7201,-3.2325,0;-6.7425,-3.4431,0;-6.3125,.3531,0;-4.5804,.3505,0;-8.2743,-5.8393,0;

Duplicates CHEMBL5190292_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190292_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190292_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190292_p7.sdf

Formula	C₄₃H₅₇N₁₀O₃
MW	761.99
InChIKey	NZLNBANDBWJQCR-HAGSBUFZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	113
Number_Heavy_Atoms	56
Number_Rings	8
Number_Bonds	120
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	13
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	6.8
logP	7.6131
PSA	118.52
MR	231.909
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.34357
PM7_Total_Energy_ev	-8789.79417
PM7_Electronic_Energy_ev	-115079.73137
PM7_Dipole_Debye	12.85178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.307
PM7_LUMO_Energy_ev	-3.516
PM7_COSMO_Area_square_ang	713.68
PM7_COSMO_Volue_cubic_ang	967.15
PM7_Electron_Affinity_ev	3.516
PM7_Ionization_Energy_ev	10.307
PM7_Energy_Gap_ev	6.791
PM7_Global_Hardness_ev	3.3955
PM7_Global_Softness_ev	0.2945074363127669
PM7_Chemical_Potential_ev	-6.9115
PM7_Electronigativity_ev	6.9115
PM7_Back_Donation_Energy_ev	-0.848875
PM7_Electrophilicity_ev	7.03413816080106
OPENEYE_Name	1-[5-~{tert}-butyl-2-[3-[2-(4-methylpiperazin-1-ium-1-yl)ethoxy]phenyl]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(c7)OCC[NH+]8CCN(CC8)C)C(C)(C)C
Canonical_SMILES	CN1CC[NH+](CC1)CCOc1cccc(c1)n1nc(cc1NC(=O)N[C@H]1CC[C@H](c2c1cccc2)Oc1ccc2n(c1)c(nn2)N1CCCC[C@@H]1C)C(C)(C)C
InChI	1/C43H56N10O3/c1-30-11-8-9-20-51(30)42-47-46-39-19-16-33(29-52(39)42)56-37-18-17-36(34-14-6-7-15-35(34)37)44-41(54)45-40-28-38(43(2,3)4)48-53(40)31-12-10-13-32(27-31)55-26-25-50-23-21-49(5)22-24-50/h6-7,10,12-16,19,27-30,36-37H,8-9,11,17-18,20-26H2,1-5H3,(H2,44,45,54)/p+1/fC43H57N10O3/h44-45,50H/q+1
InChI_3D	1S/C43H56N10O3/c1-30-11-8-9-20-51(30)42-47-46-39-19-16-33(29-52(39)42)56-37-18-17-36(34-14-6-7-15-35(34)37)44-41(54)45-40-28-38(43(2,3)4)48-53(40)31-12-10-13-32(27-31)55-26-25-50-23-21-49(5)22-24-50/h6-7,10,12-16,19,27-30,36-37H,8-9,11,17-18,20-26H2,1-5H3,(H2,44,45,54)/p+1/t30-,36-,37+/m0/s1
AuxInfo	1/1/N:36,37,38,39,40,1,2,23,24,3,27,6,7,4,5,19,25,26,18,28,29,30,31,32,41,42,8,9,20,35,12,13,21,10,11,33,34,14,16,15,22,17,43,53,52,45,46,44,50,51,49,48,47,54,55,56/E:(2,3,4)(21,22)(23,24)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d5s10;s6d8;d7s8;s9;d9;;;s16;d18;;s19d20;;;s23;;s25;s23;s24;;;s29;s30;s10s25;s11s26;s27;s35;;;;;;s41;s14s37s38s39;d14;d16;d17s45;s12s15s44;s16s17s20;s17s28s35;s29s30s40;s31s32s41;s15s22;s22s33;d22;s13s42;s21s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s52;s53;s51;/rC:-2.7672,3.826,0;-1.777,3.6505,0;-9.4658,-1.3167,0;-3.4089,3.0583,0;-1.4284,2.7073,0;-9.2523,-.3397,0;-8.7206,-1.9914,0;-7.5561,-.7052,0;-7.279,2.3507,0;-3.0704,2.1156,0;-2.0799,1.9413,0;-8.3013,-.0306,0;-7.762,-1.6891,0;-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;-6.3352,-6.9557,0;-7.8676,-7.7689,0;-6.8064,-6.0678,0;-8.3388,-6.881,0;-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;-6.3994,-8.6851,0;-7.4419,-4.3154,0;-7.2313,-3.3378,0;-8.9639,4.1596,0;-8.7626,1.6954,0;2.6938,-.3126,0;3.2858,.5022,0;-8.0921,.9473,0;1.736,1.0058,0;3.0029,2.2678,0;-6.8682,-7.8018,0;-7.8105,-6.0261,0;-6.3117,.8531,0;-4.5797,.8505,0;-5.4435,2.3518,0;-7.0207,-2.3602,0;-.8675,1.5033,0;-2.9385,4.2958,0;-1.4563,4.0341,0;-9.9419,-1.4692,0;-3.9012,3.1457,0;-.9361,2.62,0;-9.623,-.0042,0;-8.8274,-2.4799,0;-7.0806,-.5506,0;-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;-5.9646,-7.2912,0;-5.9407,-6.6485,0;-8.3432,-7.9234,0;-7.7975,-8.2639,0;-6.3304,-5.9146,0;-6.8736,-5.5724,0;-8.7114,-6.5476,0;-8.7324,-7.1893,0;-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;-6.8411,-8.9195,0;-5.9578,-8.4508,0;-6.1651,-9.1268,0;-7.9307,-4.2101,0;-6.9531,-4.4207,0;-7.7201,-3.2325,0;-6.7425,-3.4431,0;-6.3125,.3531,0;-4.5804,.3505,0;-8.2743,-5.8393,0;
Duplicates	CHEMBL5190292_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190292_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190292_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190292_p7.sdf