CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188280 (102631)

Formula C₁₅H₂₆N₂O₅

MW 314.38

InChIKey SCMSYZJDIQPSDI-JZEDVTDONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.3134

PSA 108.03

MR 80.9652

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.67356

PM7_Total_Energy_ev -4042.85381

PM7_Electronic_Energy_ev -31189.97624

PM7_Dipole_Debye 1.44549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.655

PM7_LUMO_Energy_ev -0.174

PM7_COSMO_Area_square_ang 338.39

PM7_COSMO_Volue_cubic_ang 412.65

PM7_Electron_Affinity_ev 0.174

PM7_Ionization_Energy_ev 9.655

PM7_Energy_Gap_ev 9.481

PM7_Global_Hardness_ev 4.7405

PM7_Global_Softness_ev 0.21094821221390148

PM7_Chemical_Potential_ev -4.9145

PM7_Electronigativity_ev 4.9145

PM7_Back_Donation_Energy_ev -1.185125

PM7_Electrophilicity_ev 2.547443334036494

OPENEYE_Name (2~{S},3~{S})-3-[[(1~{S})-1-(isopentylcarbamoyl)-3-methyl-butyl]carbamoyl]oxirane-2-carboxylic acid

SMILES C(=O)(C1C(O1)C(=O)O)NC(C(=O)NCCC(C)C)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)NCCC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O)C

InChI 1/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/f/h16-17,20H

InChI_3D 1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1

AuxInfo 1/1/N:6,7,8,9,10,12,11,14,15,13,4,5,3,1,2,17,16,20,18,19,22,21/E:(1,2)(3,4)(20,21)/F:6,7,8,9,10,12,11,14,15,13,4,5,3,1,2,17,16,20,18,22,19,21/E:(1,2)(3,4)/rA:48cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;;;;;;;s10;s3s11;s6s7s10;s8s9s11;s1s13;s3s12;d1;d2;d3;s4s5;s2;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s22;/rC:-.1733,-.9849,0;1.9399,.3413,0;-.3013,-2.4854,0;;1,0,0;2.8224,-4.9297,0;3.9806,-4.1181,0;-3.0826,-.9806,0;-4.2408,-1.7922,0;2.0108,-3.7715,0;-2.271,-2.1388,0;1.0259,-3.5983,0;-1.2862,-2.3121,0;2.9957,-3.9448,0;-3.2559,-1.9655,0;-1.1129,-1.3272,0;.0411,-3.425,0;.593,-1.6274,0;2.7055,-.302,0;.3412,-1.7191,0;.5,.8682,0;2.1143,1.326,0;-.47,.1707,0;1.0866,-.4924,0;2.33,-4.8431,0;3.3148,-5.0164,0;2.7358,-5.4221,0;3.8939,-4.6106,0;4.0672,-3.6257,0;4.473,-4.2048,0;-2.5902,-1.0673,0;-3.575,-.894,0;-2.996,-.4882,0;-4.1541,-1.2998,0;-4.3274,-2.2847,0;-4.7332,-1.7056,0;1.9242,-4.264,0;2.0975,-3.2791,0;-2.1844,-1.6464,0;-2.3577,-2.6312,0;.9393,-4.0907,0;1.1126,-3.1058,0;-1.3728,-2.8045,0;3.0823,-3.4524,0;-3.3425,-2.458,0;-1.496,-1.006,0;-.2802,-3.8081,0;2.5843,1.4967,0;

Duplicates ChEBI188280

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188280.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188280.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188280.sdf

Formula	C₁₅H₂₆N₂O₅
MW	314.38
InChIKey	SCMSYZJDIQPSDI-JZEDVTDONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.3134
PSA	108.03
MR	80.9652
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.67356
PM7_Total_Energy_ev	-4042.85381
PM7_Electronic_Energy_ev	-31189.97624
PM7_Dipole_Debye	1.44549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.655
PM7_LUMO_Energy_ev	-0.174
PM7_COSMO_Area_square_ang	338.39
PM7_COSMO_Volue_cubic_ang	412.65
PM7_Electron_Affinity_ev	0.174
PM7_Ionization_Energy_ev	9.655
PM7_Energy_Gap_ev	9.481
PM7_Global_Hardness_ev	4.7405
PM7_Global_Softness_ev	0.21094821221390148
PM7_Chemical_Potential_ev	-4.9145
PM7_Electronigativity_ev	4.9145
PM7_Back_Donation_Energy_ev	-1.185125
PM7_Electrophilicity_ev	2.547443334036494
OPENEYE_Name	(2~{S},3~{S})-3-[[(1~{S})-1-(isopentylcarbamoyl)-3-methyl-butyl]carbamoyl]oxirane-2-carboxylic acid
SMILES	C(=O)(C1C(O1)C(=O)O)NC(C(=O)NCCC(C)C)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)NCCC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O)C
InChI	1/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/f/h16-17,20H
InChI_3D	1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1
AuxInfo	1/1/N:6,7,8,9,10,12,11,14,15,13,4,5,3,1,2,17,16,20,18,19,22,21/E:(1,2)(3,4)(20,21)/F:6,7,8,9,10,12,11,14,15,13,4,5,3,1,2,17,16,20,18,22,19,21/E:(1,2)(3,4)/rA:48cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;;;;;;;s10;s3s11;s6s7s10;s8s9s11;s1s13;s3s12;d1;d2;d3;s4s5;s2;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s22;/rC:-.1733,-.9849,0;1.9399,.3413,0;-.3013,-2.4854,0;;1,0,0;2.8224,-4.9297,0;3.9806,-4.1181,0;-3.0826,-.9806,0;-4.2408,-1.7922,0;2.0108,-3.7715,0;-2.271,-2.1388,0;1.0259,-3.5983,0;-1.2862,-2.3121,0;2.9957,-3.9448,0;-3.2559,-1.9655,0;-1.1129,-1.3272,0;.0411,-3.425,0;.593,-1.6274,0;2.7055,-.302,0;.3412,-1.7191,0;.5,.8682,0;2.1143,1.326,0;-.47,.1707,0;1.0866,-.4924,0;2.33,-4.8431,0;3.3148,-5.0164,0;2.7358,-5.4221,0;3.8939,-4.6106,0;4.0672,-3.6257,0;4.473,-4.2048,0;-2.5902,-1.0673,0;-3.575,-.894,0;-2.996,-.4882,0;-4.1541,-1.2998,0;-4.3274,-2.2847,0;-4.7332,-1.7056,0;1.9242,-4.264,0;2.0975,-3.2791,0;-2.1844,-1.6464,0;-2.3577,-2.6312,0;.9393,-4.0907,0;1.1126,-3.1058,0;-1.3728,-2.8045,0;3.0823,-3.4524,0;-3.3425,-2.458,0;-1.496,-1.006,0;-.2802,-3.8081,0;2.5843,1.4967,0;
Duplicates	ChEBI188280
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188280.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188280.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188280.sdf