CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02855 (3128)

Formula C₁₈H₃₁N₃O₆

MW 385.46

InChIKey UDNIFTKCMDIXFC-FVPRNEEINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 0.5898

PSA 136.04

MR 102.474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.72287

PM7_Total_Energy_ev -4962.26115

PM7_Electronic_Energy_ev -42372.36171

PM7_Dipole_Debye 7.64776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev 0.397

PM7_COSMO_Area_square_ang 396.14

PM7_COSMO_Volue_cubic_ang 488.15

PM7_Electron_Affinity_ev -0.397

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 10.015

PM7_Global_Hardness_ev 5.0075

PM7_Global_Softness_ev 0.19970044932601097

PM7_Chemical_Potential_ev -4.6105

PM7_Electronigativity_ev 4.6105

PM7_Back_Donation_Energy_ev -1.251875

PM7_Electrophilicity_ev 2.1224872940589115

OPENEYE_Name (2~{S})-1-[(2~{S},3~{S})-2-[[(3~{S})-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CCCN1C(=O)C(C(C)CC)NC(=O)CC(C(=O)NCCC)O)O

Canonical_SMILES CCCNC(=O)[C@H](CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](CC)C)O

InChI 1/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/f/h19-20,26H

InChI_3D 1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1

AuxInfo 1/1/N:9,10,11,13,14,5,6,15,7,12,18,8,17,3,16,4,2,1,20,21,19,27,24,25,23,22,26/E:(26,27)/F:9,10,11,13,14,5,6,15,7,12,18,8,17,3,16,4,2,1,20,21,19,27,24,25,23,26,22/rA:58cCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;;;;s3;s9;s10;s13;s2;s4s12;s11s14s16;s2s7s8;s4s15;s3s16;d1;d2;d3;d4;s1;s17;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s21;s26;s27;/rC:2.9108,.2372,0;.4993,2.5426,0;1.3619,4.776,0;-.1421,7.3718,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.6461,9.966,0;3.9603,4.5479,0;2.7311,2.68,0;.8606,5.6412,0;-2.1447,9.1007,0;3.0951,4.0466,0;-1.6434,8.2355,0;1.3645,3.0439,0;.3592,6.5065,0;2.2298,3.5452,0;.5008,1.5426,0;-1.1421,7.3702,0;.8632,3.9092,0;3.7208,.8236,0;-.3675,3.0413,0;2.3619,4.7775,0;.3566,8.2385,0;3.0136,-.7575,0;1.2245,7.0078,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.2134,10.2167,0;-3.0787,9.7153,0;-2.8967,10.3986,0;4.211,4.1153,0;3.7097,4.9805,0;4.3929,4.7986,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;.4279,5.3906,0;1.2932,5.8919,0;-1.7121,9.3514,0;-2.5774,8.8501,0;2.8444,4.4792,0;3.3457,3.6139,0;-1.2108,8.4861,0;-2.076,7.9848,0;1.6152,2.6113,0;-.0734,6.2558,0;1.9791,3.9779,0;-1.3914,6.9368,0;.3632,3.9084,0;3.47,-.9616,0;1.2237,7.5078,0;

Duplicates DB02855

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02855.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02855.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02855.sdf

Formula	C₁₈H₃₁N₃O₆
MW	385.46
InChIKey	UDNIFTKCMDIXFC-FVPRNEEINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	0.5898
PSA	136.04
MR	102.474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.72287
PM7_Total_Energy_ev	-4962.26115
PM7_Electronic_Energy_ev	-42372.36171
PM7_Dipole_Debye	7.64776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	0.397
PM7_COSMO_Area_square_ang	396.14
PM7_COSMO_Volue_cubic_ang	488.15
PM7_Electron_Affinity_ev	-0.397
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	10.015
PM7_Global_Hardness_ev	5.0075
PM7_Global_Softness_ev	0.19970044932601097
PM7_Chemical_Potential_ev	-4.6105
PM7_Electronigativity_ev	4.6105
PM7_Back_Donation_Energy_ev	-1.251875
PM7_Electrophilicity_ev	2.1224872940589115
OPENEYE_Name	(2~{S})-1-[(2~{S},3~{S})-2-[[(3~{S})-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CCCN1C(=O)C(C(C)CC)NC(=O)CC(C(=O)NCCC)O)O
Canonical_SMILES	CCCNC(=O)[C@H](CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](CC)C)O
InChI	1/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/f/h19-20,26H
InChI_3D	1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1
AuxInfo	1/1/N:9,10,11,13,14,5,6,15,7,12,18,8,17,3,16,4,2,1,20,21,19,27,24,25,23,22,26/E:(26,27)/F:9,10,11,13,14,5,6,15,7,12,18,8,17,3,16,4,2,1,20,21,19,27,24,25,23,26,22/rA:58cCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;;;;s3;s9;s10;s13;s2;s4s12;s11s14s16;s2s7s8;s4s15;s3s16;d1;d2;d3;d4;s1;s17;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s21;s26;s27;/rC:2.9108,.2372,0;.4993,2.5426,0;1.3619,4.776,0;-.1421,7.3718,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.6461,9.966,0;3.9603,4.5479,0;2.7311,2.68,0;.8606,5.6412,0;-2.1447,9.1007,0;3.0951,4.0466,0;-1.6434,8.2355,0;1.3645,3.0439,0;.3592,6.5065,0;2.2298,3.5452,0;.5008,1.5426,0;-1.1421,7.3702,0;.8632,3.9092,0;3.7208,.8236,0;-.3675,3.0413,0;2.3619,4.7775,0;.3566,8.2385,0;3.0136,-.7575,0;1.2245,7.0078,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-2.2134,10.2167,0;-3.0787,9.7153,0;-2.8967,10.3986,0;4.211,4.1153,0;3.7097,4.9805,0;4.3929,4.7986,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;.4279,5.3906,0;1.2932,5.8919,0;-1.7121,9.3514,0;-2.5774,8.8501,0;2.8444,4.4792,0;3.3457,3.6139,0;-1.2108,8.4861,0;-2.076,7.9848,0;1.6152,2.6113,0;-.0734,6.2558,0;1.9791,3.9779,0;-1.3914,6.9368,0;.3632,3.9084,0;3.47,-.9616,0;1.2237,7.5078,0;
Duplicates	DB02855
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02855.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02855.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02855.sdf