CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190255 (2532439)

Formula C₃₉H₄₃N₇O₄

MW 673.81

InChIKey SHAGIUPIDIKSKC-SSTUQHAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 50

Number_Rings 8

Number_Bonds 100

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.57

logP 7.654

PSA 122.12

MR 201.437

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.68923

PM7_Total_Energy_ev -7852.81866

PM7_Electronic_Energy_ev -93502.31729

PM7_Dipole_Debye 7.88994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 602.78

PM7_COSMO_Volue_cubic_ang 813.62

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 2.8546663155122465

OPENEYE_Name (2~{S})-2-[4-[(2~{R})-2-(benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1~{H}-isoquinolin-6-yl]-5-(4,4-dimethyl-1-piperidyl)-7-methyl-triazolo[1,5-a]pyridin-6-yl]-2-~{tert}-butoxy-acetic acid

SMILES c1ccc2c(c1)c3c(o2)c(ncn3)N4Cc5ccc(cc5CC4)c6c7cnnn7c(c(c6N8CCC(CC8)(C)C)C(C(=O)O)OC(C)(C)C)C

Canonical_SMILES OC(=O)[C@H](c1c(N2CCC(CC2)(C)C)c(c2ccc3c(c2)CCN(C3)c2ncnc3c2oc2c3cccc2)c2n(c1C)nnc2)OC(C)(C)C

InChI 1/C39H43N7O4/c1-23-30(34(37(47)48)50-38(2,3)4)33(44-17-14-39(5,6)15-18-44)31(28-20-42-43-46(23)28)25-11-12-26-21-45(16-13-24(26)19-25)36-35-32(40-22-41-36)27-9-7-8-10-29(27)49-35/h7-12,19-20,22,34H,13-18,21H2,1-6H3,(H,47,48)/f/h47H

InChI_3D 1S/C39H43N7O4/c1-23-30(34(37(47)48)50-38(2,3)4)33(44-17-14-39(5,6)15-18-44)31(28-20-42-43-46(23)28)25-11-12-26-21-45(16-13-24(26)19-25)36-35-32(40-22-41-36)27-9-7-8-10-29(27)49-35/h7-12,19-20,22,34H,13-18,21H2,1-6H3,(H,47,48)/t34-/m0/s1

AuxInfo 1/1/N:32,35,36,37,33,34,1,2,3,6,4,5,24,26,27,28,29,30,7,8,25,9,22,13,11,12,10,17,15,20,19,14,21,38,16,18,23,39,31,41,42,40,43,46,45,44,47,49,48,50/E:(2,3,4)(5,6)(14,15)(17,18)(47,48)/F:32,35,36,37,33,34,1,2,3,6,4,5,24,26,27,28,29,30,7,8,25,9,22,13,11,12,10,17,15,20,19,14,21,38,16,18,23,39,31,41,42,40,43,46,45,44,49,47,48,50/E:(2,3,4)(5,6)(14,15)(17,18)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;;d3;s4d7;s5;s7d12;s10;d6s10;d14;d8;s16;s11s17;;d19s20;d20;;s13;s12;;;s24;s26;s27;s26s27;s22;s31;s31;;;;s20s23;s35s36s37;s8;d9s14;s9d18;d40;s17s22s43;s18s25s28;s21s29s30;d23;s15s16;s23;s38s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s49;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-7.1359,4.0769,0;-6.8408,3.1121,0;-.6715,.7607,0;-5.4736,4.596,0;-5.2862,7.2198,0;-4.6369,-.9329,0;-1.9803,-.4068,0;-6.4522,4.8188,0;-5.8552,2.8969,0;-5.1747,3.6417,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-6.2932,7.2326,0;-4.2648,.7681,0;-6.9714,6.49,0;-8.2494,7.678,0;-7.951,6.7175,0;-7.5682,8.411,0;-9.0026,8.875,0;-4.1949,3.426,0;-5.5558,1.9362,0;-9.5371,3.737,0;-10.8079,4.9182,0;-3.8876,2.4658,0;-8.8527,4.4733,0;-10.1235,5.6545,0;-10.5112,3.9632,0;-8.0884,10.082,0;-12.2476,3.7455,0;-10.6017,2.2156,0;-12.1497,8.5657,0;-10.9527,9.3189,0;-11.3966,7.3687,0;-9.2245,7.9,0;-11.1746,8.3438,0;-4.9626,8.1733,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-5.7697,8.7758,0;-6.592,8.1943,0;-4.568,1.721,0;-9.1425,5.4357,0;-8.0472,9.1704,0;-2.4768,1.1478,0;-9.7361,9.5547,0;-10.1996,8.1219,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-7.6234,4.1879,0;-7.1796,2.7444,0;-.5139,1.2352,0;-5.1344,4.9634,0;-4.9976,6.8115,0;-4.9736,-1.3026,0;-3.6994,3.4929,0;-4.1742,3.9256,0;-6.0516,1.8715,0;-5.577,1.4367,0;-9.7326,3.2768,0;-9.1176,3.465,0;-11.1098,5.3168,0;-11.2526,4.6897,0;-3.5823,2.0698,0;-3.4449,2.6981,0;-8.552,4.0738,0;-8.4067,4.6992,0;-9.9307,6.1158,0;-10.5438,5.9253,0;-7.611,10.2306,0;-8.5658,9.9333,0;-8.237,10.5594,0;-12.3098,4.2416,0;-12.1854,3.2494,0;-12.7437,3.6833,0;-11.101,2.2414,0;-10.1023,2.1897,0;-10.6275,1.7162,0;-12.2607,8.0782,0;-12.0387,9.0532,0;-12.6372,8.6767,0;-11.4403,9.4298,0;-10.4652,9.2079,0;-10.8418,9.8064,0;-10.909,7.2578,0;-11.8841,7.4797,0;-11.5075,6.8812,0;-9.3355,7.4124,0;-9.6251,10.0423,0;

Duplicates CHEMBL5190255

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190255.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190255.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190255.sdf

Formula	C₃₉H₄₃N₇O₄
MW	673.81
InChIKey	SHAGIUPIDIKSKC-SSTUQHAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	50
Number_Rings	8
Number_Bonds	100
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.57
logP	7.654
PSA	122.12
MR	201.437
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.68923
PM7_Total_Energy_ev	-7852.81866
PM7_Electronic_Energy_ev	-93502.31729
PM7_Dipole_Debye	7.88994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	602.78
PM7_COSMO_Volue_cubic_ang	813.62
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	2.8546663155122465
OPENEYE_Name	(2~{S})-2-[4-[(2~{R})-2-(benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1~{H}-isoquinolin-6-yl]-5-(4,4-dimethyl-1-piperidyl)-7-methyl-triazolo[1,5-a]pyridin-6-yl]-2-~{tert}-butoxy-acetic acid
SMILES	c1ccc2c(c1)c3c(o2)c(ncn3)N4Cc5ccc(cc5CC4)c6c7cnnn7c(c(c6N8CCC(CC8)(C)C)C(C(=O)O)OC(C)(C)C)C
Canonical_SMILES	OC(=O)[C@H](c1c(N2CCC(CC2)(C)C)c(c2ccc3c(c2)CCN(C3)c2ncnc3c2oc2c3cccc2)c2n(c1C)nnc2)OC(C)(C)C
InChI	1/C39H43N7O4/c1-23-30(34(37(47)48)50-38(2,3)4)33(44-17-14-39(5,6)15-18-44)31(28-20-42-43-46(23)28)25-11-12-26-21-45(16-13-24(26)19-25)36-35-32(40-22-41-36)27-9-7-8-10-29(27)49-35/h7-12,19-20,22,34H,13-18,21H2,1-6H3,(H,47,48)/f/h47H
InChI_3D	1S/C39H43N7O4/c1-23-30(34(37(47)48)50-38(2,3)4)33(44-17-14-39(5,6)15-18-44)31(28-20-42-43-46(23)28)25-11-12-26-21-45(16-13-24(26)19-25)36-35-32(40-22-41-36)27-9-7-8-10-29(27)49-35/h7-12,19-20,22,34H,13-18,21H2,1-6H3,(H,47,48)/t34-/m0/s1
AuxInfo	1/1/N:32,35,36,37,33,34,1,2,3,6,4,5,24,26,27,28,29,30,7,8,25,9,22,13,11,12,10,17,15,20,19,14,21,38,16,18,23,39,31,41,42,40,43,46,45,44,47,49,48,50/E:(2,3,4)(5,6)(14,15)(17,18)(47,48)/F:32,35,36,37,33,34,1,2,3,6,4,5,24,26,27,28,29,30,7,8,25,9,22,13,11,12,10,17,15,20,19,14,21,38,16,18,23,39,31,41,42,40,43,46,45,44,49,47,48,50/E:(2,3,4)(5,6)(14,15)(17,18)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;;d3;s4d7;s5;s7d12;s10;d6s10;d14;d8;s16;s11s17;;d19s20;d20;;s13;s12;;;s24;s26;s27;s26s27;s22;s31;s31;;;;s20s23;s35s36s37;s8;d9s14;s9d18;d40;s17s22s43;s18s25s28;s21s29s30;d23;s15s16;s23;s38s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s49;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-7.1359,4.0769,0;-6.8408,3.1121,0;-.6715,.7607,0;-5.4736,4.596,0;-5.2862,7.2198,0;-4.6369,-.9329,0;-1.9803,-.4068,0;-6.4522,4.8188,0;-5.8552,2.8969,0;-5.1747,3.6417,0;-2.9803,-.4033,0;-1.6599,.5538,0;-3.2868,.5554,0;-6.2932,7.2326,0;-4.2648,.7681,0;-6.9714,6.49,0;-8.2494,7.678,0;-7.951,6.7175,0;-7.5682,8.411,0;-9.0026,8.875,0;-4.1949,3.426,0;-5.5558,1.9362,0;-9.5371,3.737,0;-10.8079,4.9182,0;-3.8876,2.4658,0;-8.8527,4.4733,0;-10.1235,5.6545,0;-10.5112,3.9632,0;-8.0884,10.082,0;-12.2476,3.7455,0;-10.6017,2.2156,0;-12.1497,8.5657,0;-10.9527,9.3189,0;-11.3966,7.3687,0;-9.2245,7.9,0;-11.1746,8.3438,0;-4.9626,8.1733,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-5.7697,8.7758,0;-6.592,8.1943,0;-4.568,1.721,0;-9.1425,5.4357,0;-8.0472,9.1704,0;-2.4768,1.1478,0;-9.7361,9.5547,0;-10.1996,8.1219,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-7.6234,4.1879,0;-7.1796,2.7444,0;-.5139,1.2352,0;-5.1344,4.9634,0;-4.9976,6.8115,0;-4.9736,-1.3026,0;-3.6994,3.4929,0;-4.1742,3.9256,0;-6.0516,1.8715,0;-5.577,1.4367,0;-9.7326,3.2768,0;-9.1176,3.465,0;-11.1098,5.3168,0;-11.2526,4.6897,0;-3.5823,2.0698,0;-3.4449,2.6981,0;-8.552,4.0738,0;-8.4067,4.6992,0;-9.9307,6.1158,0;-10.5438,5.9253,0;-7.611,10.2306,0;-8.5658,9.9333,0;-8.237,10.5594,0;-12.3098,4.2416,0;-12.1854,3.2494,0;-12.7437,3.6833,0;-11.101,2.2414,0;-10.1023,2.1897,0;-10.6275,1.7162,0;-12.2607,8.0782,0;-12.0387,9.0532,0;-12.6372,8.6767,0;-11.4403,9.4298,0;-10.4652,9.2079,0;-10.8418,9.8064,0;-10.909,7.2578,0;-11.8841,7.4797,0;-11.5075,6.8812,0;-9.3355,7.4124,0;-9.6251,10.0423,0;
Duplicates	CHEMBL5190255
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190255.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190255.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190255.sdf