CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112016_s0 (13136)

Formula C₁₈H₃₅N₃O₄

MW 357.49

InChIKey RLCRPAALSXZAIG-BUDVQIAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.4226

PSA 121.52

MR 98.7126

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.96231

PM7_Total_Energy_ev -4426.32318

PM7_Electronic_Energy_ev -37538.67215

PM7_Dipole_Debye 6.3731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.563

PM7_LUMO_Energy_ev 0.902

PM7_COSMO_Area_square_ang 410.66

PM7_COSMO_Volue_cubic_ang 482.1

PM7_Electron_Affinity_ev -0.902

PM7_Ionization_Energy_ev 9.563

PM7_Energy_Gap_ev 10.465

PM7_Global_Hardness_ev 5.2325

PM7_Global_Softness_ev 0.19111323459149546

PM7_Chemical_Potential_ev -4.3305

PM7_Electronigativity_ev 4.3305

PM7_Back_Donation_Energy_ev -1.308125

PM7_Electrophilicity_ev 1.7919952460582895

OPENEYE_Name (3~{R},4~{S})-3-hydroxy-6-methyl-4-[[(2~{R})-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptanamide

SMILES C(=O)(CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O)N

Canonical_SMILES CC(C[C@@H]([C@@H](CC(=O)N)O)NC(=O)[C@@H](C(C)C)NC(=O)CC(C)C)C

InChI 1/C18H35N3O4/c1-10(2)7-13(14(22)9-15(19)23)20-18(25)17(12(5)6)21-16(24)8-11(3)4/h10-14,17,22H,7-9H2,1-6H3,(H2,19,23)(H,20,25)(H,21,24)/f/h20-21H,19H2

InChI_3D 1S/C18H35N3O4/c1-10(2)7-13(14(22)9-15(19)23)20-18(25)17(12(5)6)21-16(24)8-11(3)4/h10-14,17,22H,7-9H2,1-6H3,(H2,19,23)(H,20,25)(H,21,24)/t13-,14+,17+/m0/s1

AuxInfo 1/1/N:6,7,4,5,8,9,12,11,10,15,14,16,17,18,1,2,13,3,19,21,20,25,22,23,24/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2;;s3;s4s5s11;s6s7s12;s8s9s13;s12;s10s17;s1;s2s13;s3s17;d1;d2;d3;s18;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s25;/rC:;-1.2679,-5.4641,0;-.634,-4.0981,0;-1.4019,-7.6962,0;-2.7679,-8.0622,0;-3.366,-3.8301,0;-3,-5.1962,0;1.5981,-4.2321,0;1.9641,-5.5981,0;-.5,-.866,0;-1.7679,-6.3301,0;-2,-3.4641,0;.2321,-4.5981,0;-2.2679,-7.1962,0;-2.5,-4.3301,0;1.0981,-5.0981,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-.2679,-5.4641,0;-.634,-3.0981,0;1,0,0;-1.7679,-4.5981,0;-1.5,-4.5981,0;-1.866,-1.2321,0;-1.1519,-7.2631,0;-1.6519,-8.1292,0;-.9689,-7.9462,0;-2.3349,-8.3122,0;-3.201,-7.8122,0;-3.018,-8.4952,0;-3.116,-3.3971,0;-3.616,-4.2631,0;-3.799,-3.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;1.1651,-3.9821,0;2.0311,-4.4821,0;1.8481,-3.799,0;2.2141,-5.1651,0;2.3971,-5.8481,0;1.7141,-6.0311,0;-.933,-.616,0;-.067,-1.116,0;-2.201,-6.0801,0;-1.3349,-6.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;.4821,-4.1651,0;-2.701,-6.9462,0;-2.067,-4.5801,0;.8481,-5.5311,0;-1.933,-2.3481,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-.0179,-5.8971,0;-.201,-2.8481,0;-1.866,-.7321,0;

Duplicates CHEMBL112016_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112016_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112016_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112016_s0.sdf

Formula	C₁₈H₃₅N₃O₄
MW	357.49
InChIKey	RLCRPAALSXZAIG-BUDVQIAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.4226
PSA	121.52
MR	98.7126
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.96231
PM7_Total_Energy_ev	-4426.32318
PM7_Electronic_Energy_ev	-37538.67215
PM7_Dipole_Debye	6.3731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.563
PM7_LUMO_Energy_ev	0.902
PM7_COSMO_Area_square_ang	410.66
PM7_COSMO_Volue_cubic_ang	482.1
PM7_Electron_Affinity_ev	-0.902
PM7_Ionization_Energy_ev	9.563
PM7_Energy_Gap_ev	10.465
PM7_Global_Hardness_ev	5.2325
PM7_Global_Softness_ev	0.19111323459149546
PM7_Chemical_Potential_ev	-4.3305
PM7_Electronigativity_ev	4.3305
PM7_Back_Donation_Energy_ev	-1.308125
PM7_Electrophilicity_ev	1.7919952460582895
OPENEYE_Name	(3~{R},4~{S})-3-hydroxy-6-methyl-4-[[(2~{R})-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptanamide
SMILES	C(=O)(CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O)N
Canonical_SMILES	CC(C[C@@H]([C@@H](CC(=O)N)O)NC(=O)[C@@H](C(C)C)NC(=O)CC(C)C)C
InChI	1/C18H35N3O4/c1-10(2)7-13(14(22)9-15(19)23)20-18(25)17(12(5)6)21-16(24)8-11(3)4/h10-14,17,22H,7-9H2,1-6H3,(H2,19,23)(H,20,25)(H,21,24)/f/h20-21H,19H2
InChI_3D	1S/C18H35N3O4/c1-10(2)7-13(14(22)9-15(19)23)20-18(25)17(12(5)6)21-16(24)8-11(3)4/h10-14,17,22H,7-9H2,1-6H3,(H2,19,23)(H,20,25)(H,21,24)/t13-,14+,17+/m0/s1
AuxInfo	1/1/N:6,7,4,5,8,9,12,11,10,15,14,16,17,18,1,2,13,3,19,21,20,25,22,23,24/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2;;s3;s4s5s11;s6s7s12;s8s9s13;s12;s10s17;s1;s2s13;s3s17;d1;d2;d3;s18;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s25;/rC:;-1.2679,-5.4641,0;-.634,-4.0981,0;-1.4019,-7.6962,0;-2.7679,-8.0622,0;-3.366,-3.8301,0;-3,-5.1962,0;1.5981,-4.2321,0;1.9641,-5.5981,0;-.5,-.866,0;-1.7679,-6.3301,0;-2,-3.4641,0;.2321,-4.5981,0;-2.2679,-7.1962,0;-2.5,-4.3301,0;1.0981,-5.0981,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-.2679,-5.4641,0;-.634,-3.0981,0;1,0,0;-1.7679,-4.5981,0;-1.5,-4.5981,0;-1.866,-1.2321,0;-1.1519,-7.2631,0;-1.6519,-8.1292,0;-.9689,-7.9462,0;-2.3349,-8.3122,0;-3.201,-7.8122,0;-3.018,-8.4952,0;-3.116,-3.3971,0;-3.616,-4.2631,0;-3.799,-3.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;1.1651,-3.9821,0;2.0311,-4.4821,0;1.8481,-3.799,0;2.2141,-5.1651,0;2.3971,-5.8481,0;1.7141,-6.0311,0;-.933,-.616,0;-.067,-1.116,0;-2.201,-6.0801,0;-1.3349,-6.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;.4821,-4.1651,0;-2.701,-6.9462,0;-2.067,-4.5801,0;.8481,-5.5311,0;-1.933,-2.3481,0;-.567,-1.9821,0;-.25,1.299,0;-1,.866,0;-.0179,-5.8971,0;-.201,-2.8481,0;-1.866,-.7321,0;
Duplicates	CHEMBL112016_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112016_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112016_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112016_s0.sdf