CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108980_s0_t0 (9615)

Formula C₃₇H₆₃N₅O₈

MW 705.93

InChIKey LGFRMTGWBFXONS-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 50

Number_Rings 2

Number_Bonds 114

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 9

ONatoms 13

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.33

logP 2.6026

PSA 167.87

MR 201.01

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.08238

PM7_Total_Energy_ev -8691.46505

PM7_Electronic_Energy_ev -112276.35505

PM7_Dipole_Debye 4.48776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 647.89

PM7_COSMO_Volue_cubic_ang 935.76

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 2.9010772705078125

OPENEYE_Name (2~{S},4~{S})-~{N}-[(1~{S})-1-[[(1~{S},2~{R})-2-hydroxy-1-[[(1~{S})-1-[(2~{S},4~{S})-4-hydroxy-2-[(2~{R})-2-methyl-5-oxo-2~{H}-pyrrole-1-carbonyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]-methyl-carbamoyl]propyl]carbamoyl]-3-methyl-butyl]-~{N},2,4-trimethyl-octanamide

SMILES C1=CC(N(C1=O)C(=O)C2CC(CN2C(=O)C(C(C)C)N(C(=O)C(C(C)O)NC(=O)C(CC(C)C)N(C(=O)C(C)CC(C)CCCC)C)C)O)C

Canonical_SMILES CCCC[C@@H](C[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N1[C@H](C)C=CC1=O)O)C(C)C)C)[C@H](O)C)CC(C)C)C)C)C

InChI 1/C37H63N5O8/c1-12-13-14-23(6)18-24(7)34(47)39(10)28(17-21(2)3)33(46)38-31(26(9)43)36(49)40(11)32(22(4)5)37(50)41-20-27(44)19-29(41)35(48)42-25(8)15-16-30(42)45/h15-16,21-29,31-32,43-44H,12-14,17-20H2,1-11H3,(H,38,46)/f/h38H

InChI_3D 1S/C37H63N5O8/c1-12-13-14-23(6)18-24(7)34(47)39(10)28(17-21(2)3)33(46)38-31(26(9)43)36(49)40(11)32(22(4)5)37(50)41-20-27(44)19-29(41)35(48)42-25(8)15-16-30(42)45/h15-16,21-29,31-32,43-44H,12-14,17-20H2,1-11H3,(H,38,46)/t23-,24-,25+,26+,27-,28-,29-,31-,32-/m0/s1

AuxInfo 1/1/N:15,17,18,19,20,21,16,14,22,24,23,25,26,27,2,1,29,28,9,10,34,35,36,31,11,37,13,32,12,3,33,30,7,6,4,8,5,40,42,41,39,38,50,49,43,47,46,44,48,45/E:(2,3)(4,5)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;s2;s4s9;s9s10;s11;;;;;;;;;;;s15;s25;s26;;;s5;s6s16s28;s7s29;s8;s17s18s29;s19s20s30;s21s27s28;s22s33;s3s4s11;s5s10s12;s7s33;s8s23s30;s6s24s32;d3;d4;d5;d6;d7;d8;s13;s37;s1;s2;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s37;s40;s49;s50;/rC:;1.0015,0,0;-.3065,.9518,0;.4993,2.5426,0;2.645,5.0876,0;5.9012,10.57,0;4.3957,8.3944,0;3.2645,7.4002,0;2.4197,2.5062,0;3.624,3.5927,0;1.3133,.9518,0;2.0135,3.4199,0;3.4155,2.613,0;2.2261,.5435,0;11.5493,14.7052,0;6.1173,11.9676,0;3.2142,10.0081,0;3.4303,11.4057,0;4.8495,5.4622,0;5.0656,6.8598,0;8.9126,11.5354,0;1.4923,9.8208,0;1.867,6.377,0;6.9244,9.1725,0;10.7424,14.1145,0;9.9355,13.5237,0;9.1287,12.933,0;7.515,11.7515,0;4.6118,9.792,0;3.4519,5.6783,0;6.7081,11.1608,0;5.2025,8.9851,0;2.6738,8.2071,0;4.021,10.5989,0;4.2587,6.2691,0;8.3218,12.3422,0;2.083,9.0139,0;.5008,1.5426,0;2.7532,4.0934,0;3.4806,8.7978,0;2.8611,6.4852,0;6.0094,9.5759,0;-1.2577,1.2604,0;-.3675,3.0413,0;1.73,5.491,0;4.9862,10.9734,0;4.5038,7.4003,0;4.2587,7.5084,0;5.156,2.431,0;1.2762,8.4232,0;-.2944,-.4041,0;1.2949,-.4049,0;2.5243,2.0173,0;1.9443,2.3515,0;3.8269,4.0496,0;4.0996,3.4383,0;1.5638,1.3845,0;1.7181,3.8234,0;3.4162,2.113,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;11.8446,14.3018,0;11.2539,15.1086,0;11.9527,15.0006,0;6.5208,12.263,0;5.7139,11.6723,0;5.822,12.3711,0;3.5096,9.6047,0;2.9188,10.4116,0;2.8108,9.7128,0;3.8337,11.7011,0;3.0269,11.1104,0;3.1349,11.8092,0;4.446,5.1668,0;5.2529,5.7576,0;5.1448,5.0588,0;4.7702,7.2632,0;5.361,6.4564,0;5.469,7.1552,0;8.5091,11.24,0;9.316,11.8307,0;9.2079,11.1319,0;1.8957,10.1162,0;1.0889,9.5254,0;1.1969,10.2242,0;1.9211,5.8799,0;1.8129,6.8741,0;1.3699,6.3229,0;6.7227,8.715,0;7.3819,8.9708,0;7.1261,9.63,0;10.447,14.5179,0;11.0378,13.711,0;9.6402,13.9272,0;10.2309,13.1203,0;8.8333,13.3364,0;9.424,12.5295,0;7.8103,11.3481,0;7.2196,12.1549,0;4.2084,9.4966,0;5.0152,10.0874,0;3.7472,5.2749,0;7.0035,10.7573,0;5.4979,8.5817,0;2.2703,7.9117,0;4.4245,10.8942,0;3.9634,6.6725,0;8.0264,12.7457,0;2.4865,9.3093,0;3.4266,9.2949,0;5.3596,1.9743,0;.8187,8.6249,0;

Duplicates CHEMBL108980_s0_t0;CHEMBL4455847_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108980_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108980_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108980_s0_t0.sdf

Formula	C₃₇H₆₃N₅O₈
MW	705.93
InChIKey	LGFRMTGWBFXONS-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	50
Number_Rings	2
Number_Bonds	114
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	9
ONatoms	13
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.33
logP	2.6026
PSA	167.87
MR	201.01
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.08238
PM7_Total_Energy_ev	-8691.46505
PM7_Electronic_Energy_ev	-112276.35505
PM7_Dipole_Debye	4.48776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	647.89
PM7_COSMO_Volue_cubic_ang	935.76
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	2.9010772705078125
OPENEYE_Name	(2~{S},4~{S})-~{N}-[(1~{S})-1-[[(1~{S},2~{R})-2-hydroxy-1-[[(1~{S})-1-[(2~{S},4~{S})-4-hydroxy-2-[(2~{R})-2-methyl-5-oxo-2~{H}-pyrrole-1-carbonyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]-methyl-carbamoyl]propyl]carbamoyl]-3-methyl-butyl]-~{N},2,4-trimethyl-octanamide
SMILES	C1=CC(N(C1=O)C(=O)C2CC(CN2C(=O)C(C(C)C)N(C(=O)C(C(C)O)NC(=O)C(CC(C)C)N(C(=O)C(C)CC(C)CCCC)C)C)O)C
Canonical_SMILES	CCCC[C@@H](C[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N1[C@H](C)C=CC1=O)O)C(C)C)C)[C@H](O)C)CC(C)C)C)C)C
InChI	1/C37H63N5O8/c1-12-13-14-23(6)18-24(7)34(47)39(10)28(17-21(2)3)33(46)38-31(26(9)43)36(49)40(11)32(22(4)5)37(50)41-20-27(44)19-29(41)35(48)42-25(8)15-16-30(42)45/h15-16,21-29,31-32,43-44H,12-14,17-20H2,1-11H3,(H,38,46)/f/h38H
InChI_3D	1S/C37H63N5O8/c1-12-13-14-23(6)18-24(7)34(47)39(10)28(17-21(2)3)33(46)38-31(26(9)43)36(49)40(11)32(22(4)5)37(50)41-20-27(44)19-29(41)35(48)42-25(8)15-16-30(42)45/h15-16,21-29,31-32,43-44H,12-14,17-20H2,1-11H3,(H,38,46)/t23-,24-,25+,26+,27-,28-,29-,31-,32-/m0/s1
AuxInfo	1/1/N:15,17,18,19,20,21,16,14,22,24,23,25,26,27,2,1,29,28,9,10,34,35,36,31,11,37,13,32,12,3,33,30,7,6,4,8,5,40,42,41,39,38,50,49,43,47,46,44,48,45/E:(2,3)(4,5)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;s2;s4s9;s9s10;s11;;;;;;;;;;;s15;s25;s26;;;s5;s6s16s28;s7s29;s8;s17s18s29;s19s20s30;s21s27s28;s22s33;s3s4s11;s5s10s12;s7s33;s8s23s30;s6s24s32;d3;d4;d5;d6;d7;d8;s13;s37;s1;s2;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s37;s40;s49;s50;/rC:;1.0015,0,0;-.3065,.9518,0;.4993,2.5426,0;2.645,5.0876,0;5.9012,10.57,0;4.3957,8.3944,0;3.2645,7.4002,0;2.4197,2.5062,0;3.624,3.5927,0;1.3133,.9518,0;2.0135,3.4199,0;3.4155,2.613,0;2.2261,.5435,0;11.5493,14.7052,0;6.1173,11.9676,0;3.2142,10.0081,0;3.4303,11.4057,0;4.8495,5.4622,0;5.0656,6.8598,0;8.9126,11.5354,0;1.4923,9.8208,0;1.867,6.377,0;6.9244,9.1725,0;10.7424,14.1145,0;9.9355,13.5237,0;9.1287,12.933,0;7.515,11.7515,0;4.6118,9.792,0;3.4519,5.6783,0;6.7081,11.1608,0;5.2025,8.9851,0;2.6738,8.2071,0;4.021,10.5989,0;4.2587,6.2691,0;8.3218,12.3422,0;2.083,9.0139,0;.5008,1.5426,0;2.7532,4.0934,0;3.4806,8.7978,0;2.8611,6.4852,0;6.0094,9.5759,0;-1.2577,1.2604,0;-.3675,3.0413,0;1.73,5.491,0;4.9862,10.9734,0;4.5038,7.4003,0;4.2587,7.5084,0;5.156,2.431,0;1.2762,8.4232,0;-.2944,-.4041,0;1.2949,-.4049,0;2.5243,2.0173,0;1.9443,2.3515,0;3.8269,4.0496,0;4.0996,3.4383,0;1.5638,1.3845,0;1.7181,3.8234,0;3.4162,2.113,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;11.8446,14.3018,0;11.2539,15.1086,0;11.9527,15.0006,0;6.5208,12.263,0;5.7139,11.6723,0;5.822,12.3711,0;3.5096,9.6047,0;2.9188,10.4116,0;2.8108,9.7128,0;3.8337,11.7011,0;3.0269,11.1104,0;3.1349,11.8092,0;4.446,5.1668,0;5.2529,5.7576,0;5.1448,5.0588,0;4.7702,7.2632,0;5.361,6.4564,0;5.469,7.1552,0;8.5091,11.24,0;9.316,11.8307,0;9.2079,11.1319,0;1.8957,10.1162,0;1.0889,9.5254,0;1.1969,10.2242,0;1.9211,5.8799,0;1.8129,6.8741,0;1.3699,6.3229,0;6.7227,8.715,0;7.3819,8.9708,0;7.1261,9.63,0;10.447,14.5179,0;11.0378,13.711,0;9.6402,13.9272,0;10.2309,13.1203,0;8.8333,13.3364,0;9.424,12.5295,0;7.8103,11.3481,0;7.2196,12.1549,0;4.2084,9.4966,0;5.0152,10.0874,0;3.7472,5.2749,0;7.0035,10.7573,0;5.4979,8.5817,0;2.2703,7.9117,0;4.4245,10.8942,0;3.9634,6.6725,0;8.0264,12.7457,0;2.4865,9.3093,0;3.4266,9.2949,0;5.3596,1.9743,0;.8187,8.6249,0;
Duplicates	CHEMBL108980_s0_t0;CHEMBL4455847_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108980_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108980_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108980_s0_t0.sdf