CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193747_m2_p7 (2536288)

Formula C₃₇H₅₀N₁₁O₂

MW 680.87

InChIKey PPZSTJQLZOPKBO-OLAYAGFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 106

Rotat_Bonds 12

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 6.28

logP 5.2379

PSA 123.87

MR 199.726

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 230.83054

PM7_Total_Energy_ev -7848.61466

PM7_Electronic_Energy_ev -103834.86012

PM7_Dipole_Debye 17.08217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.621

PM7_LUMO_Energy_ev -3.541

PM7_COSMO_Area_square_ang 580.3

PM7_COSMO_Volue_cubic_ang 857.38

PM7_Electron_Affinity_ev 3.541

PM7_Ionization_Energy_ev 10.621

PM7_Energy_Gap_ev 7.08

PM7_Global_Hardness_ev 3.54

PM7_Global_Softness_ev 0.2824858757062147

PM7_Chemical_Potential_ev -7.081

PM7_Electronigativity_ev 7.081

PM7_Back_Donation_Energy_ev -0.885

PM7_Electrophilicity_ev 7.082000141242938

OPENEYE_Name 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-dimethyl-ammonium

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

Canonical_SMILES C[NH+](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/C37H49N11O2/c1-25-11-9-10-18-46(25)36-42-41-33-17-14-27(24-47(33)36)50-31-16-15-30(28-12-7-8-13-29(28)31)39-35(49)40-34-21-32(37(2,3)4)43-48(34)26-22-38-45(23-26)20-19-44(5)6/h7-8,12-14,17,21-25,30-31H,9-11,15-16,18-20H2,1-6H3,(H2,39,40,49)/p+1/fC37H50N11O2/h39-40,44H/q+1

InChI_3D 1S/C37H49N11O2/c1-25-11-9-10-18-46(25)36-42-41-33-17-14-27(24-47(33)36)50-31-16-15-30(28-12-7-8-13-29(28)31)39-35(49)40-34-21-32(37(2,3)4)43-48(34)26-22-38-45(23-26)20-19-44(5)6/h7-8,12-14,17,21-25,30-31H,9-11,15-16,18-20H2,1-6H3,(H2,39,40,49)/p+1/t25-,30-,31+/m0/s1

AuxInfo 1/1/N:29,30,31,32,33,34,1,2,20,21,24,3,4,16,22,23,15,25,36,35,5,6,7,17,28,10,18,8,9,26,27,11,13,12,19,14,37,38,47,46,40,41,39,48,42,45,44,43,49,50/E:(2,3,4)(5,6)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;s6d7;s5;d5;;;s13;d15;;s16d17;;;s20;;s22;s20;s21;s8s22;s9s23;s24;s28;;;;;;;s35;s11s30s31s32;d6;d11;d13;d14s40;s7s35s38;s10s12s39;s13s14s17;s14s25s28;s12s19;s19s26;s33s34s36;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;s46;s47;s48;/rC:-3.4156,3.4491,0;-2.4254,3.2736,0;-4.0573,2.6814,0;-2.0769,2.3304,0;-5.9379,-2.988,0;-9.3211,-3.2603,0;-8.8195,-1.7224,0;-3.7188,1.7387,0;-2.7283,1.5644,0;-8.5104,-2.675,0;-6.2496,-3.9381,0;-6.7479,-2.3991,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-5.8797,-.9004,0;3.6242,4.1798,0;2.6454,3.9748,0;-4.02,.0273,0;-3.0295,-.147,0;4.2954,3.4386,0;2.3347,3.0188,0;-4.3613,.9724,0;-2.3805,.6239,0;3.9848,2.4826,0;4.0236,1.4833,0;-4.4119,-4.7658,0;-6.0298,-5.9416,0;-4.633,-6.1627,0;-10.77,1.2969,0;-12.3901,.1242,0;-10.4074,-.9095,0;-10.9937,-.0995,0;-5.2208,-5.3537,0;-10.1322,-2.6748,0;-7.25,-3.9412,0;2.6938,-.3126,0;3.2858,.5022,0;-9.821,-1.7196,0;-7.5598,-2.9856,0;1.736,1.0058,0;3.0029,2.2678,0;-6.7465,-1.3991,0;-5.8782,.0996,0;-11.5801,.7106,0;-5.0144,-1.4017,0;-.8675,1.5033,0;-3.5869,3.9189,0;-2.1048,3.6572,0;-4.5496,2.7688,0;-1.5845,2.2431,0;-5.4621,-2.8342,0;-9.3211,-3.7603,0;-8.5249,-1.3183,0;.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;-4.0202,-.4727,0;-4.5125,-.0588,0;-2.5967,-.3974,0;-3.2006,-.6168,0;4.7371,3.2043,0;4.6025,3.8332,0;1.8937,3.2544,0;2.0253,2.626,0;-4.6825,1.3556,0;-2.0588,.2411,0;4.4801,2.414,0;3.524,1.4639,0;4.5232,1.5027,0;4.043,.9837,0;-4.7058,-4.3614,0;-4.118,-5.1703,0;-4.0074,-4.4719,0;-5.7358,-6.3461,0;-6.3237,-5.5371,0;-6.4343,-6.2356,0;-4.2285,-5.8687,0;-5.0374,-6.4566,0;-4.339,-6.5671,0;-11.0632,1.702,0;-10.4769,.8919,0;-10.365,1.5901,0;-12.097,-.2808,0;-12.7952,-.1689,0;-12.6833,.5293,0;-10.0024,-.6164,0;-10.8124,-1.2027,0;-11.3988,-.3926,0;-10.5887,.1937,0;-7.1791,-1.1484,0;-6.3108,.3503,0;-11.8733,1.1156,0;

Duplicates CHEMBL5193747_m2_p7;CHEMBL5202475_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193747_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193747_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193747_m2_p7.sdf

Formula	C₃₇H₅₀N₁₁O₂
MW	680.87
InChIKey	PPZSTJQLZOPKBO-OLAYAGFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	106
Rotat_Bonds	12
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	6.28
logP	5.2379
PSA	123.87
MR	199.726
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	230.83054
PM7_Total_Energy_ev	-7848.61466
PM7_Electronic_Energy_ev	-103834.86012
PM7_Dipole_Debye	17.08217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.621
PM7_LUMO_Energy_ev	-3.541
PM7_COSMO_Area_square_ang	580.3
PM7_COSMO_Volue_cubic_ang	857.38
PM7_Electron_Affinity_ev	3.541
PM7_Ionization_Energy_ev	10.621
PM7_Energy_Gap_ev	7.08
PM7_Global_Hardness_ev	3.54
PM7_Global_Softness_ev	0.2824858757062147
PM7_Chemical_Potential_ev	-7.081
PM7_Electronigativity_ev	7.081
PM7_Back_Donation_Energy_ev	-0.885
PM7_Electrophilicity_ev	7.082000141242938
OPENEYE_Name	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-dimethyl-ammonium
SMILES	c1ccc2c(c1)C(CCC2Oc3ccc4nnc(n4c3)N5CCCCC5C)NC(=O)Nc6cc(nn6c7cnn(c7)CC[NH+](C)C)C(C)(C)C
Canonical_SMILES	C[NH+](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/C37H49N11O2/c1-25-11-9-10-18-46(25)36-42-41-33-17-14-27(24-47(33)36)50-31-16-15-30(28-12-7-8-13-29(28)31)39-35(49)40-34-21-32(37(2,3)4)43-48(34)26-22-38-45(23-26)20-19-44(5)6/h7-8,12-14,17,21-25,30-31H,9-11,15-16,18-20H2,1-6H3,(H2,39,40,49)/p+1/fC37H50N11O2/h39-40,44H/q+1
InChI_3D	1S/C37H49N11O2/c1-25-11-9-10-18-46(25)36-42-41-33-17-14-27(24-47(33)36)50-31-16-15-30(28-12-7-8-13-29(28)31)39-35(49)40-34-21-32(37(2,3)4)43-48(34)26-22-38-45(23-26)20-19-44(5)6/h7-8,12-14,17,21-25,30-31H,9-11,15-16,18-20H2,1-6H3,(H2,39,40,49)/p+1/t25-,30-,31+/m0/s1
AuxInfo	1/1/N:29,30,31,32,33,34,1,2,20,21,24,3,4,16,22,23,15,25,36,35,5,6,7,17,28,10,18,8,9,26,27,11,13,12,19,14,37,38,47,46,40,41,39,48,42,45,44,43,49,50/E:(2,3,4)(5,6)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;s6d7;s5;d5;;;s13;d15;;s16d17;;;s20;;s22;s20;s21;s8s22;s9s23;s24;s28;;;;;;;s35;s11s30s31s32;d6;d11;d13;d14s40;s7s35s38;s10s12s39;s13s14s17;s14s25s28;s12s19;s19s26;s33s34s36;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;s46;s47;s48;/rC:-3.4156,3.4491,0;-2.4254,3.2736,0;-4.0573,2.6814,0;-2.0769,2.3304,0;-5.9379,-2.988,0;-9.3211,-3.2603,0;-8.8195,-1.7224,0;-3.7188,1.7387,0;-2.7283,1.5644,0;-8.5104,-2.675,0;-6.2496,-3.9381,0;-6.7479,-2.3991,0;1.736,-.0013,0;2.6938,1.3168,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-5.8797,-.9004,0;3.6242,4.1798,0;2.6454,3.9748,0;-4.02,.0273,0;-3.0295,-.147,0;4.2954,3.4386,0;2.3347,3.0188,0;-4.3613,.9724,0;-2.3805,.6239,0;3.9848,2.4826,0;4.0236,1.4833,0;-4.4119,-4.7658,0;-6.0298,-5.9416,0;-4.633,-6.1627,0;-10.77,1.2969,0;-12.3901,.1242,0;-10.4074,-.9095,0;-10.9937,-.0995,0;-5.2208,-5.3537,0;-10.1322,-2.6748,0;-7.25,-3.9412,0;2.6938,-.3126,0;3.2858,.5022,0;-9.821,-1.7196,0;-7.5598,-2.9856,0;1.736,1.0058,0;3.0029,2.2678,0;-6.7465,-1.3991,0;-5.8782,.0996,0;-11.5801,.7106,0;-5.0144,-1.4017,0;-.8675,1.5033,0;-3.5869,3.9189,0;-2.1048,3.6572,0;-4.5496,2.7688,0;-1.5845,2.2431,0;-5.4621,-2.8342,0;-9.3211,-3.7603,0;-8.5249,-1.3183,0;.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;-4.0202,-.4727,0;-4.5125,-.0588,0;-2.5967,-.3974,0;-3.2006,-.6168,0;4.7371,3.2043,0;4.6025,3.8332,0;1.8937,3.2544,0;2.0253,2.626,0;-4.6825,1.3556,0;-2.0588,.2411,0;4.4801,2.414,0;3.524,1.4639,0;4.5232,1.5027,0;4.043,.9837,0;-4.7058,-4.3614,0;-4.118,-5.1703,0;-4.0074,-4.4719,0;-5.7358,-6.3461,0;-6.3237,-5.5371,0;-6.4343,-6.2356,0;-4.2285,-5.8687,0;-5.0374,-6.4566,0;-4.339,-6.5671,0;-11.0632,1.702,0;-10.4769,.8919,0;-10.365,1.5901,0;-12.097,-.2808,0;-12.7952,-.1689,0;-12.6833,.5293,0;-10.0024,-.6164,0;-10.8124,-1.2027,0;-11.3988,-.3926,0;-10.5887,.1937,0;-7.1791,-1.1484,0;-6.3108,.3503,0;-11.8733,1.1156,0;
Duplicates	CHEMBL5193747_m2_p7;CHEMBL5202475_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193747_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193747_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193747_m2_p7.sdf