CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11801_p7 (9517)

Formula C₁₈H₃₂N₅O₆

MW 414.48

InChIKey GIBQQARAXHVEGD-PCRDGQCFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.6

logP -2.7224

PSA 180.91

MR 110.632

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.47659

PM7_Total_Energy_ev -5341.26497

PM7_Electronic_Energy_ev -47529.95707

PM7_Dipole_Debye 20.00501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.324

PM7_LUMO_Energy_ev -3.339

PM7_COSMO_Area_square_ang 414.4

PM7_COSMO_Volue_cubic_ang 507.41

PM7_Electron_Affinity_ev 3.339

PM7_Ionization_Energy_ev 11.324

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -7.3315

PM7_Electronigativity_ev 7.3315

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 6.731483061991233

OPENEYE_Name [(1~{S},2~{R})-1-[(2~{S})-2-[(2~{S})-2-[[(1~{S},2~{R})-1-carbamoyl-2-hydroxy-propyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]ammonium

SMILES C(=O)(C1CCCN1C(=O)C(C(C)O)[NH3+])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)[NH3+])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)/p+1/fC18H32N5O6/h19,21H,20H2/q+1

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)/p+1/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:61cCCCCCCCCCCCCCCCCCCNNNN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;.6287,5.5249,0;5.9001,5.62,0;-.3687,3.7913,0;4.1644,4.6264,0;.13,4.6581,0;5.0323,5.1232,0;3.5642,1.8154,0;.5008,1.5426,0;4.1708,6.3584,0;-1.2355,4.2899,0;3.2966,4.1296,0;1.3151,2.6838,0;2.4251,2.6327,0;1.3634,3.7939,0;2.6676,5.4979,0;-.7368,5.1567,0;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;1.0621,5.2755,0;.1953,5.7742,0;.878,5.9582,0;6.1485,5.1861,0;5.6517,6.054,0;6.3341,5.8685,0;-.618,3.3579,0;4.4129,4.1925,0;.5634,4.4087,0;4.7839,5.5571,0;4.6708,6.3566,0;3.9224,6.7923,0;-.9861,4.7233,0;-1.4848,3.8566,0;2.8645,4.3811,0;-.7375,5.6567,0;6.0291,4.2535,0;-1.6688,4.5393,0;

Duplicates DB11801_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11801_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11801_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11801_p7.sdf

Formula	C₁₈H₃₂N₅O₆
MW	414.48
InChIKey	GIBQQARAXHVEGD-PCRDGQCFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.6
logP	-2.7224
PSA	180.91
MR	110.632
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.47659
PM7_Total_Energy_ev	-5341.26497
PM7_Electronic_Energy_ev	-47529.95707
PM7_Dipole_Debye	20.00501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.324
PM7_LUMO_Energy_ev	-3.339
PM7_COSMO_Area_square_ang	414.4
PM7_COSMO_Volue_cubic_ang	507.41
PM7_Electron_Affinity_ev	3.339
PM7_Ionization_Energy_ev	11.324
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-7.3315
PM7_Electronigativity_ev	7.3315
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	6.731483061991233
OPENEYE_Name	[(1~{S},2~{R})-1-[(2~{S})-2-[(2~{S})-2-[[(1~{S},2~{R})-1-carbamoyl-2-hydroxy-propyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]ammonium
SMILES	C(=O)(C1CCCN1C(=O)C(C(C)O)[NH3+])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)[NH3+])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)/p+1/fC18H32N5O6/h19,21H,20H2/q+1
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)/p+1/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:61cCCCCCCCCCCCCCCCCCCNNNN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;.6287,5.5249,0;5.9001,5.62,0;-.3687,3.7913,0;4.1644,4.6264,0;.13,4.6581,0;5.0323,5.1232,0;3.5642,1.8154,0;.5008,1.5426,0;4.1708,6.3584,0;-1.2355,4.2899,0;3.2966,4.1296,0;1.3151,2.6838,0;2.4251,2.6327,0;1.3634,3.7939,0;2.6676,5.4979,0;-.7368,5.1567,0;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;1.0621,5.2755,0;.1953,5.7742,0;.878,5.9582,0;6.1485,5.1861,0;5.6517,6.054,0;6.3341,5.8685,0;-.618,3.3579,0;4.4129,4.1925,0;.5634,4.4087,0;4.7839,5.5571,0;4.6708,6.3566,0;3.9224,6.7923,0;-.9861,4.7233,0;-1.4848,3.8566,0;2.8645,4.3811,0;-.7375,5.6567,0;6.0291,4.2535,0;-1.6688,4.5393,0;
Duplicates	DB11801_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11801_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11801_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11801_p7.sdf