CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186254_m1_p0 (2528088)

Formula C₄₅H₅₂N₈O₅S

MW 817.02

InChIKey SDITWXUJJBNKIW-GMPCDCHFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 59

Number_Rings 7

Number_Bonds 117

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.48

logP 6.1628

PSA 192.36

MR 240.848

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.75723

PM7_Total_Energy_ev -9371.27646

PM7_Electronic_Energy_ev -120361.54422

PM7_Dipole_Debye 12.69838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.256

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 740.37

PM7_COSMO_Volue_cubic_ang 1010.16

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 8.256

PM7_Energy_Gap_ev 7.116

PM7_Global_Hardness_ev 3.558

PM7_Global_Softness_ev 0.2810567734682406

PM7_Chemical_Potential_ev -4.698

PM7_Electronigativity_ev 4.698

PM7_Back_Donation_Energy_ev -0.8895

PM7_Electrophilicity_ev 3.1016306913996625

OPENEYE_Name (2~{S},4~{R})-4-hydroxy-1-[(2~{S})-2-[[2-[4-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

SMILES c1ccc(c(c1)c2cc(cnn2)c3ccc(cc3)N4CCN(CC4)CC(=O)NC(C(=O)N5CC(CC5C(=O)NC(c6ccc(cc6)c7c(ncs7)C)C)O)C(C)(C)C)O

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CN1CCN(CC1)c1ccc(cc1)c1cnnc(c1)c1ccccc1O

InChI 1/C45H52N8O5S/c1-28(30-10-12-32(13-11-30)41-29(2)46-27-59-41)48-43(57)38-23-35(54)25-53(38)44(58)42(45(3,4)5)49-40(56)26-51-18-20-52(21-19-51)34-16-14-31(15-17-34)33-22-37(50-47-24-33)36-8-6-7-9-39(36)55/h6-17,22,24,27-28,35,38,42,54-55H,18-21,23,25-26H2,1-5H3,(H,48,57)(H,49,56)/f/h48-49H

InChI_3D 1S/C45H52N8O5S/c1-28(30-10-12-32(13-11-30)41-29(2)46-27-59-41)48-43(57)38-23-35(54)25-53(38)44(58)42(45(3,4)5)49-40(56)26-51-18-20-52(21-19-51)34-16-14-31(15-17-34)33-22-37(50-47-24-33)36-8-6-7-9-39(36)55/h6-17,22,24,27-28,35,38,42,54-55H,18-21,23,25-26H2,1-5H3,(H,48,57)(H,49,56)/t28-,35+,38-,42+/m0/s1

AuxInfo 1/1/N:38,37,39,40,41,1,2,3,12,8,9,4,5,6,7,10,11,32,33,30,31,13,29,14,34,42,15,43,25,20,16,17,19,21,36,18,23,35,22,28,24,44,26,27,45,47,46,52,53,48,51,49,50,58,57,56,54,55,59/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s2;;;;s6d7;s4d5;d3;d13s14s16;s8d9;s10d11;d12s18;s13s18;s17;d24;;;;;;;s30;s31;;s26s29;s29s34;s25;;;;;s28;s20s38;s27;s39s40s41s44;d14;d15s25;d23s46;s21s30s31;s27s34s35;s32s33s42;s26s43;s28s44;d26;d27;d28;s22;s36;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s44;s52;s53;s57;s58;/rC:-2.6026,1.4924,0;-2.6113,2.4924,0;-1.735,.9949,0;4.4247,-6.6312,0;6.1498,-6.4462,0;1.7349,-1.9951,0;-.0001,-1.9951,0;4.5319,-7.6307,0;6.257,-7.4457,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-1.7437,3.0001,0;;1.7348,0,0;4.4662,-3.5713,0;.8674,-1.4976,0;5.2342,-6.0441,0;-.8675,1.5026,0;.8674,-.4976,0;5.4486,-8.043,0;.8674,-3.508,0;-.8674,2.5077,0;0,1.0051,0;5.1275,-5.0498,0;5.8713,-4.3813,0;4.2361,-10.8041,0;1.0014,-10.0182,0;.8674,-8.5182,0;2.708,-11.9679,0;1.7348,-5.0056,0;0,-5.0056,0;1.7348,-6.0107,0;0,-6.0107,0;1.0945,-11.8027,0;2.4961,-10.9907,0;1.8415,-12.47,0;6.8495,-4.5888,0;5.7418,-10.7773,0;-1.9986,-10.0182,0;-.9986,-9.0182,0;-.9986,-11.0182,0;.8674,-7.5182,0;5.6352,-9.783,0;.0014,-10.0182,0;-.9986,-10.0182,0;1.7348,1.0051,0;5.4624,-3.4672,0;.8674,1.5126,0;.8674,-4.508,0;1.5014,-10.8842,0;.8674,-6.5182,0;4.6409,-9.8897,0;.0014,-9.0182,0;4.8256,-11.6118,0;1.5014,-9.1522,0;1.7334,-9.0182,0;-.0043,3.0128,0;.5447,-13.645,0;4.2587,-4.5541,0;-3.0341,1.2399,0;-3.0461,2.7392,0;-1.7329,.4949,0;3.9678,-6.4282,0;6.5532,-6.1509,0;2.1675,-1.7445,0;-.4328,-1.7445,0;4.1271,-7.9243,0;6.7148,-7.6467,0;2.1686,-3.249,0;-.4338,-3.249,0;-1.7481,3.5,0;-.4327,-.2506,0;2.1675,-.2506,0;4.1315,-3.1999,0;2.9125,-12.4242,0;3.1831,-11.8118,0;1.9049,-4.5354,0;2.2273,-5.092,0;-.4925,-5.092,0;-.1701,-4.5354,0;2.227,-5.9229,0;1.9076,-6.4799,0;-.1728,-6.4799,0;-.4922,-5.9229,0;.6609,-11.5539,0;.802,-12.2082,0;2.496,-10.4907,0;2.1363,-12.8738,0;6.7458,-5.0779,0;6.9533,-4.0997,0;7.3386,-4.6926,0;5.2447,-10.8306,0;6.239,-10.724,0;5.7952,-11.2745,0;-1.9986,-10.5182,0;-1.9986,-9.5182,0;-2.4986,-10.0182,0;-1.4986,-9.0182,0;-.4986,-9.0182,0;-.9986,-8.5182,0;-.4986,-11.0182,0;-1.4986,-11.0182,0;-.9986,-11.5182,0;.3674,-7.5182,0;1.3674,-7.5182,0;6.1323,-9.7297,0;.0014,-10.5182,0;4.3461,-9.4858,0;-.4316,-8.7682,0;-.0072,3.5128,0;.6501,-14.1338,0;

Duplicates CHEMBL5186254_m1_p0;CHEMBL5222069_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186254_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186254_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186254_m1_p0.sdf

Formula	C₄₅H₅₂N₈O₅S
MW	817.02
InChIKey	SDITWXUJJBNKIW-GMPCDCHFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	59
Number_Rings	7
Number_Bonds	117
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.48
logP	6.1628
PSA	192.36
MR	240.848
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.75723
PM7_Total_Energy_ev	-9371.27646
PM7_Electronic_Energy_ev	-120361.54422
PM7_Dipole_Debye	12.69838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.256
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	740.37
PM7_COSMO_Volue_cubic_ang	1010.16
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	8.256
PM7_Energy_Gap_ev	7.116
PM7_Global_Hardness_ev	3.558
PM7_Global_Softness_ev	0.2810567734682406
PM7_Chemical_Potential_ev	-4.698
PM7_Electronigativity_ev	4.698
PM7_Back_Donation_Energy_ev	-0.8895
PM7_Electrophilicity_ev	3.1016306913996625
OPENEYE_Name	(2~{S},4~{R})-4-hydroxy-1-[(2~{S})-2-[[2-[4-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(c(c1)c2cc(cnn2)c3ccc(cc3)N4CCN(CC4)CC(=O)NC(C(=O)N5CC(CC5C(=O)NC(c6ccc(cc6)c7c(ncs7)C)C)O)C(C)(C)C)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CN1CCN(CC1)c1ccc(cc1)c1cnnc(c1)c1ccccc1O
InChI	1/C45H52N8O5S/c1-28(30-10-12-32(13-11-30)41-29(2)46-27-59-41)48-43(57)38-23-35(54)25-53(38)44(58)42(45(3,4)5)49-40(56)26-51-18-20-52(21-19-51)34-16-14-31(15-17-34)33-22-37(50-47-24-33)36-8-6-7-9-39(36)55/h6-17,22,24,27-28,35,38,42,54-55H,18-21,23,25-26H2,1-5H3,(H,48,57)(H,49,56)/f/h48-49H
InChI_3D	1S/C45H52N8O5S/c1-28(30-10-12-32(13-11-30)41-29(2)46-27-59-41)48-43(57)38-23-35(54)25-53(38)44(58)42(45(3,4)5)49-40(56)26-51-18-20-52(21-19-51)34-16-14-31(15-17-34)33-22-37(50-47-24-33)36-8-6-7-9-39(36)55/h6-17,22,24,27-28,35,38,42,54-55H,18-21,23,25-26H2,1-5H3,(H,48,57)(H,49,56)/t28-,35+,38-,42+/m0/s1
AuxInfo	1/1/N:38,37,39,40,41,1,2,3,12,8,9,4,5,6,7,10,11,32,33,30,31,13,29,14,34,42,15,43,25,20,16,17,19,21,36,18,23,35,22,28,24,44,26,27,45,47,46,52,53,48,51,49,50,58,57,56,54,55,59/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s2;;;;s6d7;s4d5;d3;d13s14s16;s8d9;s10d11;d12s18;s13s18;s17;d24;;;;;;;s30;s31;;s26s29;s29s34;s25;;;;;s28;s20s38;s27;s39s40s41s44;d14;d15s25;d23s46;s21s30s31;s27s34s35;s32s33s42;s26s43;s28s44;d26;d27;d28;s22;s36;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s44;s52;s53;s57;s58;/rC:-2.6026,1.4924,0;-2.6113,2.4924,0;-1.735,.9949,0;4.4247,-6.6312,0;6.1498,-6.4462,0;1.7349,-1.9951,0;-.0001,-1.9951,0;4.5319,-7.6307,0;6.257,-7.4457,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-1.7437,3.0001,0;;1.7348,0,0;4.4662,-3.5713,0;.8674,-1.4976,0;5.2342,-6.0441,0;-.8675,1.5026,0;.8674,-.4976,0;5.4486,-8.043,0;.8674,-3.508,0;-.8674,2.5077,0;0,1.0051,0;5.1275,-5.0498,0;5.8713,-4.3813,0;4.2361,-10.8041,0;1.0014,-10.0182,0;.8674,-8.5182,0;2.708,-11.9679,0;1.7348,-5.0056,0;0,-5.0056,0;1.7348,-6.0107,0;0,-6.0107,0;1.0945,-11.8027,0;2.4961,-10.9907,0;1.8415,-12.47,0;6.8495,-4.5888,0;5.7418,-10.7773,0;-1.9986,-10.0182,0;-.9986,-9.0182,0;-.9986,-11.0182,0;.8674,-7.5182,0;5.6352,-9.783,0;.0014,-10.0182,0;-.9986,-10.0182,0;1.7348,1.0051,0;5.4624,-3.4672,0;.8674,1.5126,0;.8674,-4.508,0;1.5014,-10.8842,0;.8674,-6.5182,0;4.6409,-9.8897,0;.0014,-9.0182,0;4.8256,-11.6118,0;1.5014,-9.1522,0;1.7334,-9.0182,0;-.0043,3.0128,0;.5447,-13.645,0;4.2587,-4.5541,0;-3.0341,1.2399,0;-3.0461,2.7392,0;-1.7329,.4949,0;3.9678,-6.4282,0;6.5532,-6.1509,0;2.1675,-1.7445,0;-.4328,-1.7445,0;4.1271,-7.9243,0;6.7148,-7.6467,0;2.1686,-3.249,0;-.4338,-3.249,0;-1.7481,3.5,0;-.4327,-.2506,0;2.1675,-.2506,0;4.1315,-3.1999,0;2.9125,-12.4242,0;3.1831,-11.8118,0;1.9049,-4.5354,0;2.2273,-5.092,0;-.4925,-5.092,0;-.1701,-4.5354,0;2.227,-5.9229,0;1.9076,-6.4799,0;-.1728,-6.4799,0;-.4922,-5.9229,0;.6609,-11.5539,0;.802,-12.2082,0;2.496,-10.4907,0;2.1363,-12.8738,0;6.7458,-5.0779,0;6.9533,-4.0997,0;7.3386,-4.6926,0;5.2447,-10.8306,0;6.239,-10.724,0;5.7952,-11.2745,0;-1.9986,-10.5182,0;-1.9986,-9.5182,0;-2.4986,-10.0182,0;-1.4986,-9.0182,0;-.4986,-9.0182,0;-.9986,-8.5182,0;-.4986,-11.0182,0;-1.4986,-11.0182,0;-.9986,-11.5182,0;.3674,-7.5182,0;1.3674,-7.5182,0;6.1323,-9.7297,0;.0014,-10.5182,0;4.3461,-9.4858,0;-.4316,-8.7682,0;-.0072,3.5128,0;.6501,-14.1338,0;
Duplicates	CHEMBL5186254_m1_p0;CHEMBL5222069_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186254_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186254_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186254_m1_p0.sdf