CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107986_p0 (8545)

Formula C₃₀H₄₅N₃O₇S

MW 591.76

InChIKey POQDFHFNUTVTRE-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.97

logP 3.5281

PSA 159.57

MR 162.777

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.31172

PM7_Total_Energy_ev -7095.95768

PM7_Electronic_Energy_ev -83549.46435

PM7_Dipole_Debye 5.51957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 484.53

PM7_COSMO_Volue_cubic_ang 765.66

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -5.0715

PM7_Electronigativity_ev 5.0715

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 3.1415796079149874

OPENEYE_Name butyl (2~{S})-3-(4-hydroxyphenyl)-2-[[1-[[(2~{R})-3-methyl-2-(2-morpholinoacetyl)sulfanyl-butanoyl]amino]cyclopentanecarbonyl]amino]propanoate

SMILES c1cc(ccc1CC(C(=O)OCCCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)CN3CCOCC3)O

Canonical_SMILES CCCCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)CN1CCOCC1)Cc1ccc(cc1)O

InChI 1/C30H45N3O7S/c1-4-5-16-40-28(37)24(19-22-8-10-23(34)11-9-22)31-29(38)30(12-6-7-13-30)32-27(36)26(21(2)3)41-25(35)20-33-14-17-39-18-15-33/h8-11,21,24,26,34H,4-7,12-20H2,1-3H3,(H,31,38)(H,32,36)/f/h31-32H

InChI_3D 1S/C30H45N3O7S/c1-4-5-16-40-28(37)24(19-22-8-10-23(34)11-9-22)31-29(38)30(12-6-7-13-30)32-27(36)26(21(2)3)41-25(35)20-33-14-17-39-18-15-33/h8-11,21,24,26,34H,4-7,12-20H2,1-3H3,(H,31,38)(H,32,36)/t24-,26+/m0/s1

AuxInfo 1/1/N:20,21,22,25,26,11,12,1,2,3,4,13,14,15,16,27,17,18,23,24,30,5,6,29,10,28,8,9,7,19,32,33,31,39,37,35,36,34,38,40,41/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;;;s15;s16;s7s13s14;;;;s5;s10;s20;s25;s26;s8;s9s23;s21s22s28;s15s16s24;s7s29;s8s19;d7;d8;d9;d10;s17s18;s6;s9s27;s10s28;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s33;s39;/rC:8.499,-8.3588,0;8.3142,-6.6337,0;9.4985,-8.2517,0;9.3137,-6.5266,0;7.9119,-7.5492,0;9.9109,-7.335,0;4.3396,-7.061,0;1.7335,-4.9975,0;6.0299,-8.7566,0;.8675,-2.4975,0;1.9449,-8.7267,0;1.1981,-8.0593,0;2.8114,-8.2248,0;1.605,-7.1409,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.5996,-7.2475,0;5.6482,-13.3233,0;2.7335,-2.9975,0;3.7335,-3.9975,0;6.9176,-7.6558,0;.8675,-1.4975,0;5.5417,-12.329,0;5.4351,-11.3347,0;5.3286,-10.3404,0;1.7335,-3.9975,0;5.9233,-7.7623,0;2.7335,-3.9975,0;.8675,-.4975,0;4.929,-7.8689,0;2.5996,-5.4975,0;4.7445,-6.1467,0;.8675,-5.4975,0;6.9442,-9.1615,0;.0015,-2.9975,0;.8675,1.5129,0;10.9052,-7.2285,0;5.222,-9.3461,0;1.7335,-2.9975,0;8.2959,-8.8157,0;8.0189,-6.2302,0;9.792,-8.6565,0;9.5148,-6.0688,0;1.5743,-9.0624,0;2.2397,-9.1306,0;.7645,-7.8103,0;.9054,-8.4647,0;3.0158,-8.6811,0;3.2865,-8.0688,0;1.7093,-6.6519,0;1.1294,-6.9867,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;5.1511,-13.3766,0;6.1454,-13.27,0;5.7015,-13.8204,0;2.2335,-2.9975,0;3.2335,-2.9975,0;2.7335,-2.4975,0;3.7335,-3.4975,0;3.7335,-4.4975,0;4.2335,-3.9975,0;6.8644,-7.1586,0;6.9709,-8.1529,0;.3675,-1.4975,0;1.3675,-1.4975,0;6.0388,-12.2757,0;5.0445,-12.3823,0;5.9323,-11.2814,0;4.938,-11.3879,0;5.8257,-10.2871,0;4.8314,-10.3936,0;1.2335,-3.9975,0;5.8701,-7.2652,0;2.7335,-4.4975,0;4.7266,-8.3261,0;3.0326,-5.2475,0;11.1999,-7.6324,0;

Duplicates CHEMBL107986_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107986_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107986_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107986_p0.sdf

Formula	C₃₀H₄₅N₃O₇S
MW	591.76
InChIKey	POQDFHFNUTVTRE-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.97
logP	3.5281
PSA	159.57
MR	162.777
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.31172
PM7_Total_Energy_ev	-7095.95768
PM7_Electronic_Energy_ev	-83549.46435
PM7_Dipole_Debye	5.51957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	484.53
PM7_COSMO_Volue_cubic_ang	765.66
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-5.0715
PM7_Electronigativity_ev	5.0715
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	3.1415796079149874
OPENEYE_Name	butyl (2~{S})-3-(4-hydroxyphenyl)-2-[[1-[[(2~{R})-3-methyl-2-(2-morpholinoacetyl)sulfanyl-butanoyl]amino]cyclopentanecarbonyl]amino]propanoate
SMILES	c1cc(ccc1CC(C(=O)OCCCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)CN3CCOCC3)O
Canonical_SMILES	CCCCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)CN1CCOCC1)Cc1ccc(cc1)O
InChI	1/C30H45N3O7S/c1-4-5-16-40-28(37)24(19-22-8-10-23(34)11-9-22)31-29(38)30(12-6-7-13-30)32-27(36)26(21(2)3)41-25(35)20-33-14-17-39-18-15-33/h8-11,21,24,26,34H,4-7,12-20H2,1-3H3,(H,31,38)(H,32,36)/f/h31-32H
InChI_3D	1S/C30H45N3O7S/c1-4-5-16-40-28(37)24(19-22-8-10-23(34)11-9-22)31-29(38)30(12-6-7-13-30)32-27(36)26(21(2)3)41-25(35)20-33-14-17-39-18-15-33/h8-11,21,24,26,34H,4-7,12-20H2,1-3H3,(H,31,38)(H,32,36)/t24-,26+/m0/s1
AuxInfo	1/1/N:20,21,22,25,26,11,12,1,2,3,4,13,14,15,16,27,17,18,23,24,30,5,6,29,10,28,8,9,7,19,32,33,31,39,37,35,36,34,38,40,41/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;;;s15;s16;s7s13s14;;;;s5;s10;s20;s25;s26;s8;s9s23;s21s22s28;s15s16s24;s7s29;s8s19;d7;d8;d9;d10;s17s18;s6;s9s27;s10s28;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s33;s39;/rC:8.499,-8.3588,0;8.3142,-6.6337,0;9.4985,-8.2517,0;9.3137,-6.5266,0;7.9119,-7.5492,0;9.9109,-7.335,0;4.3396,-7.061,0;1.7335,-4.9975,0;6.0299,-8.7566,0;.8675,-2.4975,0;1.9449,-8.7267,0;1.1981,-8.0593,0;2.8114,-8.2248,0;1.605,-7.1409,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.5996,-7.2475,0;5.6482,-13.3233,0;2.7335,-2.9975,0;3.7335,-3.9975,0;6.9176,-7.6558,0;.8675,-1.4975,0;5.5417,-12.329,0;5.4351,-11.3347,0;5.3286,-10.3404,0;1.7335,-3.9975,0;5.9233,-7.7623,0;2.7335,-3.9975,0;.8675,-.4975,0;4.929,-7.8689,0;2.5996,-5.4975,0;4.7445,-6.1467,0;.8675,-5.4975,0;6.9442,-9.1615,0;.0015,-2.9975,0;.8675,1.5129,0;10.9052,-7.2285,0;5.222,-9.3461,0;1.7335,-2.9975,0;8.2959,-8.8157,0;8.0189,-6.2302,0;9.792,-8.6565,0;9.5148,-6.0688,0;1.5743,-9.0624,0;2.2397,-9.1306,0;.7645,-7.8103,0;.9054,-8.4647,0;3.0158,-8.6811,0;3.2865,-8.0688,0;1.7093,-6.6519,0;1.1294,-6.9867,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;5.1511,-13.3766,0;6.1454,-13.27,0;5.7015,-13.8204,0;2.2335,-2.9975,0;3.2335,-2.9975,0;2.7335,-2.4975,0;3.7335,-3.4975,0;3.7335,-4.4975,0;4.2335,-3.9975,0;6.8644,-7.1586,0;6.9709,-8.1529,0;.3675,-1.4975,0;1.3675,-1.4975,0;6.0388,-12.2757,0;5.0445,-12.3823,0;5.9323,-11.2814,0;4.938,-11.3879,0;5.8257,-10.2871,0;4.8314,-10.3936,0;1.2335,-3.9975,0;5.8701,-7.2652,0;2.7335,-4.4975,0;4.7266,-8.3261,0;3.0326,-5.2475,0;11.1999,-7.6324,0;
Duplicates	CHEMBL107986_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107986_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107986_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107986_p0.sdf