CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11801_p0 (9516)

Formula C₁₈H₃₁N₅O₆

MW 413.47

InChIKey GIBQQARAXHVEGD-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.6

logP -1.3053

PSA 179.29

MR 109.374

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.60448

PM7_Total_Energy_ev -5333.79086

PM7_Electronic_Energy_ev -46908.83363

PM7_Dipole_Debye 7.49948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev 1.028

PM7_COSMO_Area_square_ang 412.09

PM7_COSMO_Volue_cubic_ang 507.13

PM7_Electron_Affinity_ev -1.028

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 10.133

PM7_Global_Hardness_ev 5.0665

PM7_Global_Softness_ev 0.1973749136484753

PM7_Chemical_Potential_ev -4.0385

PM7_Electronigativity_ev 4.0385

PM7_Back_Donation_Energy_ev -1.266625

PM7_Electrophilicity_ev 1.6095413253725452

OPENEYE_Name (2~{S})-1-[(2~{S})-1-[(2~{S},3~{R})-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]-~{N}-[(1~{S},2~{R})-1-carbamoyl-2-hydroxy-propyl]pyrrolidine-2-carboxamide

SMILES C(=O)(C1CCCN1C(=O)C(C(C)O)N)N2CCCC2C(=O)NC(C(=O)N)C(C)O

Canonical_SMILES C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)N)O

InChI 1/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/f/h21H,20H2

InChI_3D 1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1

AuxInfo 1/1/N:13,14,6,5,8,7,9,10,17,18,12,11,15,16,4,2,1,3,22,21,23,19,20,28,29,27,25,24,26/F:m/rA:60cCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s6;s5;s1s7;s2s8;;;s3;s4;s13s15;s14s16;s1s9s12;s3s10s11;s4;s15;s2s16;d1;d2;d3;d4;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s21;s21;s22;s22;s23;s28;s29;/rC:1.8142,1.8173,0;3.2929,3.1296,0;.4981,3.2926,0;3.6676,5.4942,0;;5.1055,1.3106,0;1.0015,0,0;5.1081,2.3121,0;4.1529,1.0066,0;-.3065,.9518,0;1.3133,.9518,0;4.1571,2.6264,0;-2.1022,4.7886,0;5.9001,5.62,0;-.3687,3.7913,0;4.1644,4.6264,0;-1.2355,4.2899,0;5.0323,5.1232,0;3.5642,1.8154,0;.5008,1.5426,0;2.6676,5.4979,0;.13,4.6581,0;3.2966,4.1296,0;1.3151,2.6838,0;2.4251,2.6327,0;1.3634,3.7939,0;4.1708,6.3584,0;-1.7341,3.4232,0;5.5291,4.2554,0;.0518,-.4973,0;-.4893,-.1031,0;5.603,1.3612,0;5.2073,.8211,0;1.4904,-.1047,0;.9488,-.4972,0;5.2141,2.8008,0;5.6052,2.2582,0;4.3548,.5492,0;3.7196,.7571,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.3625,3.0823,0;-1.8529,5.222,0;-2.3516,4.3552,0;-2.5356,5.038,0;6.1485,5.1861,0;5.6517,6.054,0;6.3341,5.8685,0;-.618,3.3579,0;4.4129,4.1925,0;-.9861,4.7233,0;4.7839,5.5571,0;2.416,5.0658,0;2.4192,5.9318,0;-.1206,5.0907,0;.63,4.6588,0;2.8645,4.3811,0;-2.2341,3.4224,0;6.0291,4.2535,0;

Duplicates DB11801_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11801_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11801_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11801_p0.sdf

Formula	C₁₈H₃₁N₅O₆
MW	413.47
InChIKey	GIBQQARAXHVEGD-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.6
logP	-1.3053
PSA	179.29
MR	109.374
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.60448
PM7_Total_Energy_ev	-5333.79086
PM7_Electronic_Energy_ev	-46908.83363
PM7_Dipole_Debye	7.49948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	1.028
PM7_COSMO_Area_square_ang	412.09
PM7_COSMO_Volue_cubic_ang	507.13
PM7_Electron_Affinity_ev	-1.028
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	10.133
PM7_Global_Hardness_ev	5.0665
PM7_Global_Softness_ev	0.1973749136484753
PM7_Chemical_Potential_ev	-4.0385
PM7_Electronigativity_ev	4.0385
PM7_Back_Donation_Energy_ev	-1.266625
PM7_Electrophilicity_ev	1.6095413253725452
OPENEYE_Name	(2~{S})-1-[(2~{S})-1-[(2~{S},3~{R})-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]-~{N}-[(1~{S},2~{R})-1-carbamoyl-2-hydroxy-propyl]pyrrolidine-2-carboxamide
SMILES	C(=O)(C1CCCN1C(=O)C(C(C)O)N)N2CCCC2C(=O)NC(C(=O)N)C(C)O
Canonical_SMILES	C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)N)O
InChI	1/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/f/h21H,20H2
InChI_3D	1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1
AuxInfo	1/1/N:13,14,6,5,8,7,9,10,17,18,12,11,15,16,4,2,1,3,22,21,23,19,20,28,29,27,25,24,26/F:m/rA:60cCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s6;s5;s1s7;s2s8;;;s3;s4;s13s15;s14s16;s1s9s12;s3s10s11;s4;s15;s2s16;d1;d2;d3;d4;s17;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s21;s21;s22;s22;s23;s28;s29;/rC:1.8142,1.8173,0;3.2929,3.1296,0;.4981,3.2926,0;3.6676,5.4942,0;;5.1055,1.3106,0;1.0015,0,0;5.1081,2.3121,0;4.1529,1.0066,0;-.3065,.9518,0;1.3133,.9518,0;4.1571,2.6264,0;-2.1022,4.7886,0;5.9001,5.62,0;-.3687,3.7913,0;4.1644,4.6264,0;-1.2355,4.2899,0;5.0323,5.1232,0;3.5642,1.8154,0;.5008,1.5426,0;2.6676,5.4979,0;.13,4.6581,0;3.2966,4.1296,0;1.3151,2.6838,0;2.4251,2.6327,0;1.3634,3.7939,0;4.1708,6.3584,0;-1.7341,3.4232,0;5.5291,4.2554,0;.0518,-.4973,0;-.4893,-.1031,0;5.603,1.3612,0;5.2073,.8211,0;1.4904,-.1047,0;.9488,-.4972,0;5.2141,2.8008,0;5.6052,2.2582,0;4.3548,.5492,0;3.7196,.7571,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.3625,3.0823,0;-1.8529,5.222,0;-2.3516,4.3552,0;-2.5356,5.038,0;6.1485,5.1861,0;5.6517,6.054,0;6.3341,5.8685,0;-.618,3.3579,0;4.4129,4.1925,0;-.9861,4.7233,0;4.7839,5.5571,0;2.416,5.0658,0;2.4192,5.9318,0;-.1206,5.0907,0;.63,4.6588,0;2.8645,4.3811,0;-2.2341,3.4224,0;6.0291,4.2535,0;
Duplicates	DB11801_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11801_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11801_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11801_p0.sdf