CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111885 (12980)

Formula C₁₈H₃₁N₃O₆

MW 385.46

InChIKey UDWJIFAFECKZHV-IUIWHZDSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 0.9466

PSA 144.83

MR 98.4647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.55166

PM7_Total_Energy_ev -4962.46726

PM7_Electronic_Energy_ev -42982.52271

PM7_Dipole_Debye 5.68091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.683

PM7_LUMO_Energy_ev 0.288

PM7_COSMO_Area_square_ang 392.06

PM7_COSMO_Volue_cubic_ang 481.89

PM7_Electron_Affinity_ev -0.288

PM7_Ionization_Energy_ev 9.683

PM7_Energy_Gap_ev 9.971

PM7_Global_Hardness_ev 4.9855

PM7_Global_Softness_ev 0.20058168689198677

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -1.246375

PM7_Electrophilicity_ev 2.2130685237187846

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]-2-cyclohexyl-acetyl]amino]-3-methyl-butanoic acid

SMILES C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C1CCCCC1)CO

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C1CCCCC1)NC(=O)C

InChI 1/C18H31N3O6/c1-10(2)14(18(26)27)20-17(25)15(12-7-5-4-6-8-12)21-16(24)13(9-22)19-11(3)23/h10,12-15,22H,4-9H2,1-3H3,(H,19,23)(H,20,25)(H,21,24)(H,26,27)/f/h19-21,26H

InChI_3D 1S/C18H31N3O6/c1-10(2)14(18(26)27)20-17(25)15(12-7-5-4-6-8-12)21-16(24)13(9-22)19-11(3)23/h10,12-15,22H,4-9H2,1-3H3,(H,19,23)(H,20,25)(H,21,24)(H,26,27)/t13-,14-,15-/m0/s1

AuxInfo 1/1/N:12,13,11,5,6,7,8,9,14,18,1,10,16,17,15,3,2,4,20,21,19,27,22,24,23,25,26/E:(1,2)(5,6)(7,8)(26,27)/F:12,13,11,5,6,7,8,9,14,18,1,10,16,17,15,3,2,4,20,21,19,27,22,24,23,26,25/E:(1,2)(5,6)(7,8)/rA:58cCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1;;;;s2s10;s3s14;s4;s12s13s17;s3s15;s1s16;s2s17;d1;d2;d3;d4;s4;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s26;s27;/rC:1.8552,5.0326,0;-1.7718,4.1135,0;-.5383,4.9775,0;-4.1653,4.0584,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.4995,4.2678,0;-3.2801,6.1118,0;-4.6892,6.2323,0;.9912,6.2661,0;-1.1275,3.3488,0;.2265,5.6218,0;-3.4006,4.7027,0;-4.0449,5.4675,0;-.3627,3.9931,0;.8708,4.857,0;-2.7563,3.938,0;2.1954,5.973,0;-1.4316,5.0539,0;-1.4787,5.3177,0;-5.1057,4.3986,0;-3.9898,3.074,0;1.756,6.9104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;2.1171,3.9457,0;2.8819,4.59,0;2.8217,3.8855,0;-3.6022,6.4942,0;-2.9579,5.7294,0;-2.8977,6.434,0;-5.0715,5.9101,0;-4.3068,6.5544,0;-5.0113,6.6147,0;.6691,6.6485,0;1.3134,5.8837,0;-1.5099,3.0266,0;-.0957,6.0042,0;-3.0182,5.0249,0;-4.4272,5.1454,0;.1074,3.823,0;.7007,4.3869,0;-2.9264,3.4678,0;-4.3721,2.7518,0;1.6682,7.4026,0;

Duplicates CHEMBL111885

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111885.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111885.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111885.sdf

Formula	C₁₈H₃₁N₃O₆
MW	385.46
InChIKey	UDWJIFAFECKZHV-IUIWHZDSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	0.9466
PSA	144.83
MR	98.4647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.55166
PM7_Total_Energy_ev	-4962.46726
PM7_Electronic_Energy_ev	-42982.52271
PM7_Dipole_Debye	5.68091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.683
PM7_LUMO_Energy_ev	0.288
PM7_COSMO_Area_square_ang	392.06
PM7_COSMO_Volue_cubic_ang	481.89
PM7_Electron_Affinity_ev	-0.288
PM7_Ionization_Energy_ev	9.683
PM7_Energy_Gap_ev	9.971
PM7_Global_Hardness_ev	4.9855
PM7_Global_Softness_ev	0.20058168689198677
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-1.246375
PM7_Electrophilicity_ev	2.2130685237187846
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]-2-cyclohexyl-acetyl]amino]-3-methyl-butanoic acid
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)C)C1CCCCC1)CO
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C1CCCCC1)NC(=O)C
InChI	1/C18H31N3O6/c1-10(2)14(18(26)27)20-17(25)15(12-7-5-4-6-8-12)21-16(24)13(9-22)19-11(3)23/h10,12-15,22H,4-9H2,1-3H3,(H,19,23)(H,20,25)(H,21,24)(H,26,27)/f/h19-21,26H
InChI_3D	1S/C18H31N3O6/c1-10(2)14(18(26)27)20-17(25)15(12-7-5-4-6-8-12)21-16(24)13(9-22)19-11(3)23/h10,12-15,22H,4-9H2,1-3H3,(H,19,23)(H,20,25)(H,21,24)(H,26,27)/t13-,14-,15-/m0/s1
AuxInfo	1/1/N:12,13,11,5,6,7,8,9,14,18,1,10,16,17,15,3,2,4,20,21,19,27,22,24,23,25,26/E:(1,2)(5,6)(7,8)(26,27)/F:12,13,11,5,6,7,8,9,14,18,1,10,16,17,15,3,2,4,20,21,19,27,22,24,23,26,25/E:(1,2)(5,6)(7,8)/rA:58cCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1;;;;s2s10;s3s14;s4;s12s13s17;s3s15;s1s16;s2s17;d1;d2;d3;d4;s4;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s26;s27;/rC:1.8552,5.0326,0;-1.7718,4.1135,0;-.5383,4.9775,0;-4.1653,4.0584,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.4995,4.2678,0;-3.2801,6.1118,0;-4.6892,6.2323,0;.9912,6.2661,0;-1.1275,3.3488,0;.2265,5.6218,0;-3.4006,4.7027,0;-4.0449,5.4675,0;-.3627,3.9931,0;.8708,4.857,0;-2.7563,3.938,0;2.1954,5.973,0;-1.4316,5.0539,0;-1.4787,5.3177,0;-5.1057,4.3986,0;-3.9898,3.074,0;1.756,6.9104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;2.1171,3.9457,0;2.8819,4.59,0;2.8217,3.8855,0;-3.6022,6.4942,0;-2.9579,5.7294,0;-2.8977,6.434,0;-5.0715,5.9101,0;-4.3068,6.5544,0;-5.0113,6.6147,0;.6691,6.6485,0;1.3134,5.8837,0;-1.5099,3.0266,0;-.0957,6.0042,0;-3.0182,5.0249,0;-4.4272,5.1454,0;.1074,3.823,0;.7007,4.3869,0;-2.9264,3.4678,0;-4.3721,2.7518,0;1.6682,7.4026,0;
Duplicates	CHEMBL111885
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111885.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111885.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111885.sdf