CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11784_p0 (9492)

Formula C₂₅H₃₇N₅O₆

MW 503.6

InChIKey DVBUEXCIEIAXPM-HUCVSMBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 14

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 2

XLogP3 0

XLogP -0.84

logP 0.3076

PSA 179.29

MR 138.706

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.10863

PM7_Total_Energy_ev -6274.58315

PM7_Electronic_Energy_ev -66646.59361

PM7_Dipole_Debye 6.42103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev 0.495

PM7_COSMO_Area_square_ang 445.67

PM7_COSMO_Volue_cubic_ang 623.43

PM7_Electron_Affinity_ev -0.495

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 9.738

PM7_Global_Hardness_ev 4.869

PM7_Global_Softness_ev 0.20538098172109262

PM7_Chemical_Potential_ev -4.374

PM7_Electronigativity_ev 4.374

PM7_Back_Donation_Energy_ev -1.21725

PM7_Electrophilicity_ev 1.9646617375231055

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

SMILES c1ccc(cc1)CC2(CCCN2C(=O)C3CCCN3C(=O)C(C(C)O)N)C(=O)NC(C(=O)N)C(C)O

Canonical_SMILES C[C@H]([C@@H](C(=O)N)NC(=O)[C@@]1(CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)N)Cc1ccccc1)O

InChI 1/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/f/h28H,27H2

InChI_3D 1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/t15-,16-,18+,19+,20+,25-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,11,12,4,5,13,14,16,15,21,24,25,6,17,22,23,10,7,9,8,18,29,28,30,27,26,35,36,34,31,33,32/E:(4,5)(8,9)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s11;s12;s12;s11;s7s13;s8s14;;;s6s18;s9;s10;s19s22;s20s23;s7s15s18;s9s16s17;s10;s22;s8s23;d7;d8;d9;d10;s24;s25;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s25;s28;s28;s29;s29;s30;s35;s36;/rC:2.7438,-3.8371,0;3.7385,-3.7347,0;2.1529,-3.0303,0;4.1466,-2.816,0;2.561,-2.1117,0;3.5599,-1.9999,0;2.9108,.2372,0;6.1932,-.3593,0;.4993,2.5426,0;8.4239,.5101,0;;4.6747,2.1353,0;1.0015,0,0;5.2632,1.3249,0;3.7245,1.824,0;-.3065,.9518,0;1.3133,.9518,0;4.6763,.5133,0;-2.1011,4.0386,0;9.6588,-1.354,0;4.2703,-.4005,0;-.3675,3.0413,0;7.9252,-.3567,0;-1.2343,3.54,0;8.792,-.8554,0;3.7208,.8236,0;.5008,1.5426,0;7.9226,1.3754,0;.1312,3.9081,0;7.0584,.142,0;3.0136,-.7575,0;6.1947,-1.3593,0;1.3645,3.0439,0;9.4239,.5116,0;-1.733,2.6732,0;8.2933,-1.7222,0;2.5408,-4.2941,0;4.0322,-4.1393,0;1.6558,-3.0837,0;4.644,-2.7648,0;2.2656,-1.7083,0;.0518,-.4973,0;-.4893,-.1031,0;5.1076,2.3856,0;4.4706,2.5917,0;1.4904,-.1047,0;.9488,-.4972,0;5.6352,.9909,0;5.6346,1.6597,0;3.6203,2.313,0;3.2271,1.7725,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.8518,4.472,0;-2.3504,3.6052,0;-2.5345,4.288,0;9.9081,-.9206,0;9.4094,-1.7874,0;10.0922,-1.6034,0;4.7273,-.6035,0;3.8134,-.1976,0;-.6169,2.6079,0;7.6759,-.7901,0;-.985,3.9733,0;9.0413,-.422,0;7.4226,1.3746,0;8.1719,1.8088,0;-.1195,4.3407,0;.6312,3.9088,0;7.0577,.642,0;-2.233,2.6724,0;8.544,-2.1548,0;

Duplicates DB11784_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11784_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11784_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11784_p0.sdf

Formula	C₂₅H₃₇N₅O₆
MW	503.6
InChIKey	DVBUEXCIEIAXPM-HUCVSMBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	14
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	2
XLogP3	0
XLogP	-0.84
logP	0.3076
PSA	179.29
MR	138.706
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.10863
PM7_Total_Energy_ev	-6274.58315
PM7_Electronic_Energy_ev	-66646.59361
PM7_Dipole_Debye	6.42103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	0.495
PM7_COSMO_Area_square_ang	445.67
PM7_COSMO_Volue_cubic_ang	623.43
PM7_Electron_Affinity_ev	-0.495
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	9.738
PM7_Global_Hardness_ev	4.869
PM7_Global_Softness_ev	0.20538098172109262
PM7_Chemical_Potential_ev	-4.374
PM7_Electronigativity_ev	4.374
PM7_Back_Donation_Energy_ev	-1.21725
PM7_Electrophilicity_ev	1.9646617375231055
OPENEYE_Name	(2~{R})-1-[(2~{S})-1-[(2~{S},3~{R})-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]-2-benzyl-~{N}-[(1~{S},2~{R})-1-carbamoyl-2-hydroxy-propyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CC2(CCCN2C(=O)C3CCCN3C(=O)C(C(C)O)N)C(=O)NC(C(=O)N)C(C)O
Canonical_SMILES	C[C@H]([C@@H](C(=O)N)NC(=O)[C@@]1(CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)N)Cc1ccccc1)O
InChI	1/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/f/h28H,27H2
InChI_3D	1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)/t15-,16-,18+,19+,20+,25-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,11,12,4,5,13,14,16,15,21,24,25,6,17,22,23,10,7,9,8,18,29,28,30,27,26,35,36,34,31,33,32/E:(4,5)(8,9)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s11;s12;s12;s11;s7s13;s8s14;;;s6s18;s9;s10;s19s22;s20s23;s7s15s18;s9s16s17;s10;s22;s8s23;d7;d8;d9;d10;s24;s25;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s25;s28;s28;s29;s29;s30;s35;s36;/rC:2.7438,-3.8371,0;3.7385,-3.7347,0;2.1529,-3.0303,0;4.1466,-2.816,0;2.561,-2.1117,0;3.5599,-1.9999,0;2.9108,.2372,0;6.1932,-.3593,0;.4993,2.5426,0;8.4239,.5101,0;;4.6747,2.1353,0;1.0015,0,0;5.2632,1.3249,0;3.7245,1.824,0;-.3065,.9518,0;1.3133,.9518,0;4.6763,.5133,0;-2.1011,4.0386,0;9.6588,-1.354,0;4.2703,-.4005,0;-.3675,3.0413,0;7.9252,-.3567,0;-1.2343,3.54,0;8.792,-.8554,0;3.7208,.8236,0;.5008,1.5426,0;7.9226,1.3754,0;.1312,3.9081,0;7.0584,.142,0;3.0136,-.7575,0;6.1947,-1.3593,0;1.3645,3.0439,0;9.4239,.5116,0;-1.733,2.6732,0;8.2933,-1.7222,0;2.5408,-4.2941,0;4.0322,-4.1393,0;1.6558,-3.0837,0;4.644,-2.7648,0;2.2656,-1.7083,0;.0518,-.4973,0;-.4893,-.1031,0;5.1076,2.3856,0;4.4706,2.5917,0;1.4904,-.1047,0;.9488,-.4972,0;5.6352,.9909,0;5.6346,1.6597,0;3.6203,2.313,0;3.2271,1.7725,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.8518,4.472,0;-2.3504,3.6052,0;-2.5345,4.288,0;9.9081,-.9206,0;9.4094,-1.7874,0;10.0922,-1.6034,0;4.7273,-.6035,0;3.8134,-.1976,0;-.6169,2.6079,0;7.6759,-.7901,0;-.985,3.9733,0;9.0413,-.422,0;7.4226,1.3746,0;8.1719,1.8088,0;-.1195,4.3407,0;.6312,3.9088,0;7.0577,.642,0;-2.233,2.6724,0;8.544,-2.1548,0;
Duplicates	DB11784_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11784_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11784_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11784_p0.sdf