CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110841_s0_t1 (11735)

Formula C₃₉H₆₅N₅O₈

MW 731.97

InChIKey FBYDVPKMEKIJIX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 52

Number_Rings 2

Number_Bonds 118

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 13

HB_Donor 0

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.37

logP 4.5185

PSA 154.04

MR 210.943

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -412.29294

PM7_Total_Energy_ev -8964.40705

PM7_Electronic_Energy_ev -122550.36194

PM7_Dipole_Debye 1.5887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -0.421

PM7_COSMO_Area_square_ang 638.12

PM7_COSMO_Volue_cubic_ang 997.42

PM7_Electron_Affinity_ev 0.421

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 2.5896286080074487

OPENEYE_Name [(1~{R},2~{Z})-2-[(2~{S})-2-[[(2~{S},4~{S})-2,4-dimethyloctanoyl]-methyl-amino]-4-methyl-pentanoyl]imino-1-methyl-3-[methyl-[(1~{S})-2-methyl-1-[(2~{R})-2-[(2~{R})-2-methyl-5-oxo-pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]propyl]amino]-3-oxo-propyl] acetate

SMILES C1CC(N(C1=O)C(=O)C2CCCN2C(=O)C(C(C)C)N(C(=O)C(=NC(=O)C(CC(C)C)N(C(=O)C(C)CC(C)CCCC)C)C(C)OC(=O)C)C)C

Canonical_SMILES CCCC[C@@H](C[C@@H](C(=O)N([C@H](C(=O)/N=C(C(=O)N([C@H](C(=O)N1CCC[C@@H]1C(=O)N1[C@H](C)CCC1=O)C(C)C)C)/[C@H](OC(=O)C)C)CC(C)C)C)C)C

InChI 1/C39H65N5O8/c1-13-14-16-25(6)22-26(7)36(48)41(11)31(21-23(2)3)35(47)40-33(28(9)52-29(10)45)38(50)42(12)34(24(4)5)39(51)43-20-15-17-30(43)37(49)44-27(8)18-19-32(44)46/h23-28,30-31,34H,13-22H2,1-12H3

InChI_3D 1S/C39H65N5O8/c1-13-14-16-25(6)22-26(7)36(48)41(11)31(21-23(2)3)35(47)40-33(28(9)52-29(10)45)38(50)42(12)34(24(4)5)39(51)43-20-15-17-30(43)37(49)44-27(8)18-19-32(44)46/h23-28,30-31,34H,13-22H2,1-12H3/b40-33-/t25-,26-,27+,28+,30+,31-,34-/m0/s1

AuxInfo 1/0/N:17,19,20,21,22,23,18,16,24,15,26,25,27,28,10,29,11,2,1,12,31,30,36,37,38,33,13,39,9,14,34,3,35,32,7,6,4,8,5,42,44,43,41,40,51,45,49,48,46,50,47,52/E:(2,3)(4,5)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;s10;s10;s2;s4s11;s9;s13;;;;;;;;;;;s17;s27;s28;;;s5;s6s18s30;s7s31;s8;s19s20s31;s21s22s32;s23s29s30;s24s35;s3s4s13;s5s12s14;s7w35;s8s25s32;s6s26s34;d3;d4;d5;d6;d7;d8;d9;s9s39;s1;s1;s2;s2;s10;s10;s11;s11;s12;s12;s13;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;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s36;s37;s38;s39;/rC:;1.0015,0,0;-.3065,.9518,0;.4981,3.2926,0;1.22,4.6094,0;6.0456,5.7274,0;5.1888,3.4918,0;2.5886,3.9811,0;4.9644,1.6248,0;-1.3239,5.1021,0;-1.3213,4.1006,0;-.3729,5.4111,0;1.3133,.9518,0;-.3687,3.7913,0;5.9644,1.6289,0;1.8142,1.8173,0;5.2557,11.0543,0;5.0385,7.4553,0;8.2842,4.1385,0;8.6446,5.5061,0;1.3448,6.842,0;2.7093,7.2137,0;8.1339,8.102,0;3.465,1.4847,0;3.4485,5.4846,0;4.5492,4.8552,0;5.7592,10.1904,0;6.2628,9.3264,0;6.7664,8.4624,0;6.406,7.0949,0;6.9167,4.4989,0;1.7164,5.4775,0;5.542,6.5914,0;6.0527,3.9954,0;3.4567,3.4847,0;7.7806,5.0025,0;2.2129,6.3456,0;7.2699,7.5985,0;3.4608,2.4847,0;.5008,1.5426,0;.22,4.6053,0;4.3207,3.9882,0;2.5845,4.9811,0;5.5492,4.8593,0;-1.2577,1.2604,0;1.3634,3.7939,0;1.7236,3.7455,0;7.0456,5.7315,0;5.1929,2.4918,0;1.7247,3.4775,0;4.468,.7568,0;4.4608,2.4888,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.821,5.049,0;-1.4282,5.5911,0;-1.4247,3.6114,0;-1.8186,4.152,0;-.5771,5.8674,0;.0591,5.6628,0;1.7697,.7476,0;-.5716,3.3343,0;5.9623,2.1289,0;5.9665,1.129,0;6.4644,1.631,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;5.6877,11.3061,0;4.8237,10.8025,0;5.0039,11.4863,0;4.6065,7.2035,0;5.4704,7.7071,0;4.7867,7.8873,0;8.7162,4.3903,0;7.8522,3.8867,0;8.536,3.7066,0;8.8964,5.0741,0;8.3928,5.938,0;9.0766,5.7578,0;1.593,7.276,0;1.0966,6.408,0;.9108,7.0902,0;3.1433,6.9654,0;2.2753,7.4619,0;2.9575,7.6477,0;7.8821,8.534,0;8.3857,7.6701,0;8.5659,8.3538,0;3.965,1.4867,0;2.965,1.4826,0;3.467,.9847,0;3.7003,5.0527,0;3.1967,5.9166,0;3.8805,5.7364,0;4.5471,5.3552,0;4.5512,4.3552,0;4.0492,4.8531,0;5.3273,9.9386,0;6.1912,10.4421,0;6.6948,9.5782,0;5.8308,9.0746,0;7.1983,8.7142,0;6.3344,8.2107,0;6.6578,6.6629,0;6.1542,7.5269,0;7.1685,4.0669,0;6.6649,4.9309,0;1.2824,5.7257,0;5.11,6.3396,0;6.3045,3.5634,0;7.5289,5.4345,0;2.6469,6.0974,0;7.5217,7.1665,0;2.9608,2.4826,0;

Duplicates CHEMBL110841_s0_t1;CHEMBL499712_t1;CHEMBL4436939_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110841_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110841_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110841_s0_t1.sdf

Formula	C₃₉H₆₅N₅O₈
MW	731.97
InChIKey	FBYDVPKMEKIJIX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	52
Number_Rings	2
Number_Bonds	118
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	13
HB_Donor	0
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.37
logP	4.5185
PSA	154.04
MR	210.943
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-412.29294
PM7_Total_Energy_ev	-8964.40705
PM7_Electronic_Energy_ev	-122550.36194
PM7_Dipole_Debye	1.5887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-0.421
PM7_COSMO_Area_square_ang	638.12
PM7_COSMO_Volue_cubic_ang	997.42
PM7_Electron_Affinity_ev	0.421
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	2.5896286080074487
OPENEYE_Name	[(1~{R},2~{Z})-2-[(2~{S})-2-[[(2~{S},4~{S})-2,4-dimethyloctanoyl]-methyl-amino]-4-methyl-pentanoyl]imino-1-methyl-3-[methyl-[(1~{S})-2-methyl-1-[(2~{R})-2-[(2~{R})-2-methyl-5-oxo-pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]propyl]amino]-3-oxo-propyl] acetate
SMILES	C1CC(N(C1=O)C(=O)C2CCCN2C(=O)C(C(C)C)N(C(=O)C(=NC(=O)C(CC(C)C)N(C(=O)C(C)CC(C)CCCC)C)C(C)OC(=O)C)C)C
Canonical_SMILES	CCCC[C@@H](C[C@@H](C(=O)N([C@H](C(=O)/N=C(C(=O)N([C@H](C(=O)N1CCC[C@@H]1C(=O)N1[C@H](C)CCC1=O)C(C)C)C)/[C@H](OC(=O)C)C)CC(C)C)C)C)C
InChI	1/C39H65N5O8/c1-13-14-16-25(6)22-26(7)36(48)41(11)31(21-23(2)3)35(47)40-33(28(9)52-29(10)45)38(50)42(12)34(24(4)5)39(51)43-20-15-17-30(43)37(49)44-27(8)18-19-32(44)46/h23-28,30-31,34H,13-22H2,1-12H3
InChI_3D	1S/C39H65N5O8/c1-13-14-16-25(6)22-26(7)36(48)41(11)31(21-23(2)3)35(47)40-33(28(9)52-29(10)45)38(50)42(12)34(24(4)5)39(51)43-20-15-17-30(43)37(49)44-27(8)18-19-32(44)46/h23-28,30-31,34H,13-22H2,1-12H3/b40-33-/t25-,26-,27+,28+,30+,31-,34-/m0/s1
AuxInfo	1/0/N:17,19,20,21,22,23,18,16,24,15,26,25,27,28,10,29,11,2,1,12,31,30,36,37,38,33,13,39,9,14,34,3,35,32,7,6,4,8,5,42,44,43,41,40,51,45,49,48,46,50,47,52/E:(2,3)(4,5)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;;;s10;s10;s2;s4s11;s9;s13;;;;;;;;;;;s17;s27;s28;;;s5;s6s18s30;s7s31;s8;s19s20s31;s21s22s32;s23s29s30;s24s35;s3s4s13;s5s12s14;s7w35;s8s25s32;s6s26s34;d3;d4;d5;d6;d7;d8;d9;s9s39;s1;s1;s2;s2;s10;s10;s11;s11;s12;s12;s13;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;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s36;s37;s38;s39;/rC:;1.0015,0,0;-.3065,.9518,0;.4981,3.2926,0;1.22,4.6094,0;6.0456,5.7274,0;5.1888,3.4918,0;2.5886,3.9811,0;4.9644,1.6248,0;-1.3239,5.1021,0;-1.3213,4.1006,0;-.3729,5.4111,0;1.3133,.9518,0;-.3687,3.7913,0;5.9644,1.6289,0;1.8142,1.8173,0;5.2557,11.0543,0;5.0385,7.4553,0;8.2842,4.1385,0;8.6446,5.5061,0;1.3448,6.842,0;2.7093,7.2137,0;8.1339,8.102,0;3.465,1.4847,0;3.4485,5.4846,0;4.5492,4.8552,0;5.7592,10.1904,0;6.2628,9.3264,0;6.7664,8.4624,0;6.406,7.0949,0;6.9167,4.4989,0;1.7164,5.4775,0;5.542,6.5914,0;6.0527,3.9954,0;3.4567,3.4847,0;7.7806,5.0025,0;2.2129,6.3456,0;7.2699,7.5985,0;3.4608,2.4847,0;.5008,1.5426,0;.22,4.6053,0;4.3207,3.9882,0;2.5845,4.9811,0;5.5492,4.8593,0;-1.2577,1.2604,0;1.3634,3.7939,0;1.7236,3.7455,0;7.0456,5.7315,0;5.1929,2.4918,0;1.7247,3.4775,0;4.468,.7568,0;4.4608,2.4888,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.821,5.049,0;-1.4282,5.5911,0;-1.4247,3.6114,0;-1.8186,4.152,0;-.5771,5.8674,0;.0591,5.6628,0;1.7697,.7476,0;-.5716,3.3343,0;5.9623,2.1289,0;5.9665,1.129,0;6.4644,1.631,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;5.6877,11.3061,0;4.8237,10.8025,0;5.0039,11.4863,0;4.6065,7.2035,0;5.4704,7.7071,0;4.7867,7.8873,0;8.7162,4.3903,0;7.8522,3.8867,0;8.536,3.7066,0;8.8964,5.0741,0;8.3928,5.938,0;9.0766,5.7578,0;1.593,7.276,0;1.0966,6.408,0;.9108,7.0902,0;3.1433,6.9654,0;2.2753,7.4619,0;2.9575,7.6477,0;7.8821,8.534,0;8.3857,7.6701,0;8.5659,8.3538,0;3.965,1.4867,0;2.965,1.4826,0;3.467,.9847,0;3.7003,5.0527,0;3.1967,5.9166,0;3.8805,5.7364,0;4.5471,5.3552,0;4.5512,4.3552,0;4.0492,4.8531,0;5.3273,9.9386,0;6.1912,10.4421,0;6.6948,9.5782,0;5.8308,9.0746,0;7.1983,8.7142,0;6.3344,8.2107,0;6.6578,6.6629,0;6.1542,7.5269,0;7.1685,4.0669,0;6.6649,4.9309,0;1.2824,5.7257,0;5.11,6.3396,0;6.3045,3.5634,0;7.5289,5.4345,0;2.6469,6.0974,0;7.5217,7.1665,0;2.9608,2.4826,0;
Duplicates	CHEMBL110841_s0_t1;CHEMBL499712_t1;CHEMBL4436939_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110841_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110841_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110841_s0_t1.sdf