CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111798 (12891)

Formula C₂₅H₃₅N₃O₄

MW 441.57

InChIKey AAPPTEGQHHRRCP-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 5.0233

PSA 111.29

MR 126.597

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.5611

PM7_Total_Energy_ev -5282.29614

PM7_Electronic_Energy_ev -51641.77746

PM7_Dipole_Debye 5.49198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 444.36

PM7_COSMO_Volue_cubic_ang 583.26

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 2.8191573561281

OPENEYE_Name (2~{R},3~{S})-3-(hydroxycarbamoyl)-~{N}-[(1~{S})-1-(1~{H}-indole-3-carbonyl)-2,2-dimethyl-propyl]-2-isobutyl-hex-5-enamide

SMILES c1ccc2c(c1)c(c[nH]2)C(=O)C(C(C)(C)C)NC(=O)C(CC(C)C)C(C(=O)NO)CC=C

Canonical_SMILES C=CC[C@@H]([C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)c1c[nH]c2c1cccc2)CC(C)C)C(=O)NO

InChI 1/C25H35N3O4/c1-7-10-17(24(31)28-32)18(13-15(2)3)23(30)27-22(25(4,5)6)21(29)19-14-26-20-12-9-8-11-16(19)20/h7-9,11-12,14-15,17-18,22,26,32H,1,10,13H2,2-6H3,(H,27,30)(H,28,31)/f/h27-28H

InChI_3D 1S/C25H35N3O4/c1-7-10-17(24(31)28-32)18(13-15(2)3)23(30)27-22(25(4,5)6)21(29)19-14-26-20-12-9-8-11-16(19)20/h7-9,11-12,14-15,17-18,22,26,32H,1,10,13H2,2-6H3,(H,27,30)(H,28,31)/t17-,18+,22+/m0/s1

AuxInfo 1/1/N:9,14,15,16,17,18,10,1,2,19,3,4,20,5,24,6,23,22,7,8,11,21,12,13,25,26,27,28,29,30,31,32/E:(2,3)(4,5,6)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;d9;s7;;;;;;;;s10;;s11;s12s20;s13s19s22;s14s15s20;s16s17s18s21;s5s8;s12s21;s13;d11;d12;d13;s28;s1;s2;s3;s4;s5;s9;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s27;s28;s32;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0724,-6.2165,0;2.7634,-5.2654,0;3.0028,-1.2636,0;4.0278,-2.3669,0;4.8448,-4.4483,0;6.8523,-2.219,0;6.7784,-.8067,0;.9953,-3.4929,0;2.4075,-3.419,0;.9213,-2.0806,0;3.4326,-4.5223,0;5.4401,-2.2929,0;2.3336,-2.0067,0;4.7709,-3.036,0;4.1017,-3.7792,0;6.1092,-1.5498,0;1.6644,-2.7498,0;2.6938,1.3169,0;3.0767,-2.6759,0;5.7959,-4.1394,0;3.9809,-1.4715,0;4.2357,-1.3887,0;4.6369,-5.4265,0;6.539,-4.8085,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.7378,-6.588,0;3.5614,-6.3204,0;2.2743,-5.1614,0;6.5178,-2.5905,0;7.1869,-1.8474,0;7.2239,-2.5536,0;6.4068,-.4721,0;7.15,-1.1413,0;7.113,-.4352,0;.6237,-3.1583,0;1.3668,-3.8275,0;.6607,-3.8645,0;2.073,-3.7905,0;2.7421,-3.0474,0;2.7791,-3.7535,0;1.2559,-1.7091,0;.5867,-2.4522,0;.5498,-1.746,0;3.061,-4.1877,0;3.8041,-4.8569,0;5.8116,-2.6275,0;5.0685,-1.9584,0;1.962,-1.6721,0;5.1425,-3.3706,0;3.7302,-3.4446,0;5.7377,-1.2152,0;2.8483,1.7924,0;2.9727,-3.1649,0;5.8999,-3.6503,0;7.0146,-4.654,0;

Duplicates CHEMBL111798

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111798.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111798.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111798.sdf

Formula	C₂₅H₃₅N₃O₄
MW	441.57
InChIKey	AAPPTEGQHHRRCP-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	5.0233
PSA	111.29
MR	126.597
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.5611
PM7_Total_Energy_ev	-5282.29614
PM7_Electronic_Energy_ev	-51641.77746
PM7_Dipole_Debye	5.49198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	444.36
PM7_COSMO_Volue_cubic_ang	583.26
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	2.8191573561281
OPENEYE_Name	(2~{R},3~{S})-3-(hydroxycarbamoyl)-~{N}-[(1~{S})-1-(1~{H}-indole-3-carbonyl)-2,2-dimethyl-propyl]-2-isobutyl-hex-5-enamide
SMILES	c1ccc2c(c1)c(c[nH]2)C(=O)C(C(C)(C)C)NC(=O)C(CC(C)C)C(C(=O)NO)CC=C
Canonical_SMILES	C=CC[C@@H]([C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)c1c[nH]c2c1cccc2)CC(C)C)C(=O)NO
InChI	1/C25H35N3O4/c1-7-10-17(24(31)28-32)18(13-15(2)3)23(30)27-22(25(4,5)6)21(29)19-14-26-20-12-9-8-11-16(19)20/h7-9,11-12,14-15,17-18,22,26,32H,1,10,13H2,2-6H3,(H,27,30)(H,28,31)/f/h27-28H
InChI_3D	1S/C25H35N3O4/c1-7-10-17(24(31)28-32)18(13-15(2)3)23(30)27-22(25(4,5)6)21(29)19-14-26-20-12-9-8-11-16(19)20/h7-9,11-12,14-15,17-18,22,26,32H,1,10,13H2,2-6H3,(H,27,30)(H,28,31)/t17-,18+,22+/m0/s1
AuxInfo	1/1/N:9,14,15,16,17,18,10,1,2,19,3,4,20,5,24,6,23,22,7,8,11,21,12,13,25,26,27,28,29,30,31,32/E:(2,3)(4,5,6)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;d9;s7;;;;;;;;s10;;s11;s12s20;s13s19s22;s14s15s20;s16s17s18s21;s5s8;s12s21;s13;d11;d12;d13;s28;s1;s2;s3;s4;s5;s9;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s27;s28;s32;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0724,-6.2165,0;2.7634,-5.2654,0;3.0028,-1.2636,0;4.0278,-2.3669,0;4.8448,-4.4483,0;6.8523,-2.219,0;6.7784,-.8067,0;.9953,-3.4929,0;2.4075,-3.419,0;.9213,-2.0806,0;3.4326,-4.5223,0;5.4401,-2.2929,0;2.3336,-2.0067,0;4.7709,-3.036,0;4.1017,-3.7792,0;6.1092,-1.5498,0;1.6644,-2.7498,0;2.6938,1.3169,0;3.0767,-2.6759,0;5.7959,-4.1394,0;3.9809,-1.4715,0;4.2357,-1.3887,0;4.6369,-5.4265,0;6.539,-4.8085,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.7378,-6.588,0;3.5614,-6.3204,0;2.2743,-5.1614,0;6.5178,-2.5905,0;7.1869,-1.8474,0;7.2239,-2.5536,0;6.4068,-.4721,0;7.15,-1.1413,0;7.113,-.4352,0;.6237,-3.1583,0;1.3668,-3.8275,0;.6607,-3.8645,0;2.073,-3.7905,0;2.7421,-3.0474,0;2.7791,-3.7535,0;1.2559,-1.7091,0;.5867,-2.4522,0;.5498,-1.746,0;3.061,-4.1877,0;3.8041,-4.8569,0;5.8116,-2.6275,0;5.0685,-1.9584,0;1.962,-1.6721,0;5.1425,-3.3706,0;3.7302,-3.4446,0;5.7377,-1.2152,0;2.8483,1.7924,0;2.9727,-3.1649,0;5.8999,-3.6503,0;7.0146,-4.654,0;
Duplicates	CHEMBL111798
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111798.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111798.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111798.sdf