CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07225 (6620)

Formula C₁₈H₃₀N₂O₇

MW 386.44

InChIKey CFABOFMUPCWOPC-JRRFJTGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 1.2451

PSA 134.33

MR 96.6712

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.12415

PM7_Total_Energy_ev -5055.97355

PM7_Electronic_Energy_ev -41573.97526

PM7_Dipole_Debye 4.36542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.059

PM7_LUMO_Energy_ev 0.192

PM7_COSMO_Area_square_ang 417.48

PM7_COSMO_Volue_cubic_ang 487.33

PM7_Electron_Affinity_ev -0.192

PM7_Ionization_Energy_ev 10.059

PM7_Energy_Gap_ev 10.251

PM7_Global_Hardness_ev 5.1255

PM7_Global_Softness_ev 0.195102916788606

PM7_Chemical_Potential_ev -4.9335

PM7_Electronigativity_ev 4.9335

PM7_Back_Donation_Energy_ev -1.281375

PM7_Electrophilicity_ev 2.3743461369622474

OPENEYE_Name (2~{S},3~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S},3~{S})-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoic acid

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

Canonical_SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](CC)C

InChI 1/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/f/h19-20,23H

InChI_3D 1S/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,11-,12-,13-,14-/m0/s1

AuxInfo 1/1/N:7,8,9,10,11,12,13,14,17,18,15,16,5,6,3,1,4,2,19,20,23,21,24,26,22,27,25/E:(23,24)/F:7,8,9,10,11,12,13,14,17,18,15,16,5,6,3,1,4,2,19,20,23,21,26,24,22,27,25/rA:57cCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;;;;;s7;s8;s9;s3;s4;s10s12s15;s11s13s16;s1s15;s3s16;d1;d2;d3;d4;s5s6;s4;s2s14;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s26;/rC:-.1733,-.9849,0;1.9399,.3413,0;-2.271,-2.1388,0;-4.0717,-3.7167,0;;1,0,0;1.6685,-2.832,0;-3.3785,.2228,0;4.5854,.3807,0;-.4746,-3.4703,0;-4.71,-1.5736,0;.6836,-2.6587,0;-3.5518,-.7621,0;3.6455,.0393,0;-1.2862,-2.3121,0;-3.8984,-2.7318,0;-.3013,-2.4854,0;-3.7251,-1.7469,0;-1.1129,-1.3272,0;-2.9135,-2.9051,0;.593,-1.6274,0;2.1143,1.326,0;-2.6134,-1.1992,0;-3.3054,-4.3592,0;.5,.8682,0;-5.0113,-4.059,0;2.7055,-.302,0;-.47,.1707,0;1.0866,-.4924,0;1.5818,-3.3244,0;2.1609,-2.9186,0;1.7551,-2.3395,0;-3.871,.3095,0;-2.8861,.1362,0;-3.2919,.7153,0;4.7561,-.0893,0;4.4147,.8506,0;5.0554,.5513,0;.0179,-3.5569,0;-.967,-3.3836,0;-.5612,-3.9627,0;-4.7966,-2.0661,0;-4.6233,-1.0812,0;-5.2024,-1.487,0;.5969,-3.1511,0;.7702,-2.1662,0;-3.0594,-.8487,0;-4.0443,-.6754,0;3.4748,.5093,0;3.8161,-.4306,0;-1.3728,-2.8045,0;-4.3908,-2.6451,0;-.2146,-1.993,0;-3.2327,-1.8336,0;-1.496,-1.006,0;-2.7424,-3.3749,0;-5.0979,-4.5515,0;

Duplicates DB07225

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07225.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07225.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07225.sdf

Formula	C₁₈H₃₀N₂O₇
MW	386.44
InChIKey	CFABOFMUPCWOPC-JRRFJTGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	1.2451
PSA	134.33
MR	96.6712
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.12415
PM7_Total_Energy_ev	-5055.97355
PM7_Electronic_Energy_ev	-41573.97526
PM7_Dipole_Debye	4.36542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.059
PM7_LUMO_Energy_ev	0.192
PM7_COSMO_Area_square_ang	417.48
PM7_COSMO_Volue_cubic_ang	487.33
PM7_Electron_Affinity_ev	-0.192
PM7_Ionization_Energy_ev	10.059
PM7_Energy_Gap_ev	10.251
PM7_Global_Hardness_ev	5.1255
PM7_Global_Softness_ev	0.195102916788606
PM7_Chemical_Potential_ev	-4.9335
PM7_Electronigativity_ev	4.9335
PM7_Back_Donation_Energy_ev	-1.281375
PM7_Electrophilicity_ev	2.3743461369622474
OPENEYE_Name	(2~{S},3~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S},3~{S})-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoic acid
SMILES	C(=O)(C1C(O1)C(=O)OCC)NC(C(=O)NC(C(=O)O)C(C)CC)C(C)CC
Canonical_SMILES	CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](CC)C
InChI	1/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/f/h19-20,23H
InChI_3D	1S/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,11-,12-,13-,14-/m0/s1
AuxInfo	1/1/N:7,8,9,10,11,12,13,14,17,18,15,16,5,6,3,1,4,2,19,20,23,21,24,26,22,27,25/E:(23,24)/F:7,8,9,10,11,12,13,14,17,18,15,16,5,6,3,1,4,2,19,20,23,21,26,24,22,27,25/rA:57cCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;;;;;s7;s8;s9;s3;s4;s10s12s15;s11s13s16;s1s15;s3s16;d1;d2;d3;d4;s5s6;s4;s2s14;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s26;/rC:-.1733,-.9849,0;1.9399,.3413,0;-2.271,-2.1388,0;-4.0717,-3.7167,0;;1,0,0;1.6685,-2.832,0;-3.3785,.2228,0;4.5854,.3807,0;-.4746,-3.4703,0;-4.71,-1.5736,0;.6836,-2.6587,0;-3.5518,-.7621,0;3.6455,.0393,0;-1.2862,-2.3121,0;-3.8984,-2.7318,0;-.3013,-2.4854,0;-3.7251,-1.7469,0;-1.1129,-1.3272,0;-2.9135,-2.9051,0;.593,-1.6274,0;2.1143,1.326,0;-2.6134,-1.1992,0;-3.3054,-4.3592,0;.5,.8682,0;-5.0113,-4.059,0;2.7055,-.302,0;-.47,.1707,0;1.0866,-.4924,0;1.5818,-3.3244,0;2.1609,-2.9186,0;1.7551,-2.3395,0;-3.871,.3095,0;-2.8861,.1362,0;-3.2919,.7153,0;4.7561,-.0893,0;4.4147,.8506,0;5.0554,.5513,0;.0179,-3.5569,0;-.967,-3.3836,0;-.5612,-3.9627,0;-4.7966,-2.0661,0;-4.6233,-1.0812,0;-5.2024,-1.487,0;.5969,-3.1511,0;.7702,-2.1662,0;-3.0594,-.8487,0;-4.0443,-.6754,0;3.4748,.5093,0;3.8161,-.4306,0;-1.3728,-2.8045,0;-4.3908,-2.6451,0;-.2146,-1.993,0;-3.2327,-1.8336,0;-1.496,-1.006,0;-2.7424,-3.3749,0;-5.0979,-4.5515,0;
Duplicates	DB07225
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07225.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07225.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07225.sdf