CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04092_p7 (4389)

Formula C₂₃H₃₄N₅O₅

MW 460.55

InChIKey YVUUZAPYLPWFHE-BBPRFRNXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP -0.8605

PSA 160.68

MR 129.15

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.438

PM7_Total_Energy_ev -5687.31184

PM7_Electronic_Energy_ev -54670.5476

PM7_Dipole_Debye 2.93443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.08

PM7_LUMO_Energy_ev -2.601

PM7_COSMO_Area_square_ang 453.92

PM7_COSMO_Volue_cubic_ang 564.27

PM7_Electron_Affinity_ev 2.601

PM7_Ionization_Energy_ev 12.08

PM7_Energy_Gap_ev 9.479

PM7_Global_Hardness_ev 4.7395

PM7_Global_Softness_ev 0.2109927207511341

PM7_Chemical_Potential_ev -7.3405

PM7_Electronigativity_ev 7.3405

PM7_Back_Donation_Energy_ev -1.184875

PM7_Electrophilicity_ev 5.684454082709147

OPENEYE_Name [(1~{R},2~{S})-3-[(2~{S})-2-[(2~{S})-2-[[(1~{S})-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-benzyl-2-hydroxy-3-oxo-propyl]ammonium

SMILES c1ccc(cc1)CC(C(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)N)C)O)[NH3+]

Canonical_SMILES C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](Cc1ccccc1)[NH3+])O

InChI 1/C23H33N5O5/c1-14(20(25)30)26-21(31)17-9-5-11-27(17)22(32)18-10-6-12-28(18)23(33)19(29)16(24)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,29H,5-6,9-13,24H2,1H3,(H2,25,30)(H,26,31)/p+1/fC23H34N5O5/h24,26H,25H2/q+1

InChI_3D 1S/C23H33N5O5/c1-14(20(25)30)26-21(31)17-9-5-11-27(17)22(32)18-10-6-12-28(18)23(33)19(29)16(24)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,29H,5-6,9-13,24H2,1H3,(H2,25,30)(H,26,31)/p+1/t14-,16+,17-,18-,19-/m0/s1

AuxInfo 1/1/N:19,1,2,3,12,11,4,5,14,13,15,16,20,22,6,23,18,17,21,10,8,7,9,27,26,28,24,25,33,32,30,29,31/E:(3,4)(7,8)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s11;s12;s12;s11;s7s13;s8s14;;s6;s9;s10s19;s20s21;s7s15s18;s9s16s17;s10;s23;s8s22;d7;d8;d9;d10;s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s22;s23;s26;s26;s27;s27;s28;s33;s27;/rC:-4.7116,6.2898,0;-3.8478,6.7937,0;-4.713,5.2898,0;-2.9765,6.2924,0;-3.8417,4.7885,0;-2.969,5.2873,0;2.1899,2.4664,0;3.6658,1.151,0;.4981,3.2926,0;4.0355,-1.2145,0;;5.4823,2.9661,0;1.0015,0,0;5.4827,1.9646,0;4.5303,3.2721,0;-.3065,.9518,0;1.3133,.9518,0;4.5311,1.6523,0;5.4009,-.8463,0;-2.1022,4.7886,0;-.3687,3.7913,0;4.5341,-.3477,0;-1.2355,4.2899,0;3.9399,2.4645,0;.5008,1.5426,0;3.0355,-1.216,0;-.7368,5.1567,0;3.6674,.151,0;1.6908,3.333,0;2.799,1.6497,0;1.3634,3.7939,0;4.5368,-2.0797,0;-.8673,2.9245,0;-5.145,6.5392,0;-3.8493,7.2937,0;-5.146,5.0398,0;-2.5446,6.5444,0;-3.8424,4.2885,0;.0518,-.4973,0;-.4893,-.1031,0;5.9796,2.9145,0;5.5852,3.4554,0;1.4904,-.1047,0;.9488,-.4972,0;5.5877,1.4757,0;5.9799,2.0175,0;4.7332,3.7291,0;4.0976,3.5225,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.7355,1.196,0;5.1516,-1.2797,0;5.6503,-.413,0;5.8343,-1.0957,0;-1.8529,5.222,0;-2.3516,4.3552,0;-.1193,4.2247,0;4.7835,.0857,0;-1.4848,3.8566,0;2.7848,-.7834,0;2.7861,-1.6494,0;-1.1702,5.4061,0;-.3034,4.9074,0;3.2347,-.0997,0;-1.3673,2.9237,0;-.4874,5.5901,0;

Duplicates DB04092_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04092_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04092_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04092_p7.sdf

Formula	C₂₃H₃₄N₅O₅
MW	460.55
InChIKey	YVUUZAPYLPWFHE-BBPRFRNXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	-0.8605
PSA	160.68
MR	129.15
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.438
PM7_Total_Energy_ev	-5687.31184
PM7_Electronic_Energy_ev	-54670.5476
PM7_Dipole_Debye	2.93443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.08
PM7_LUMO_Energy_ev	-2.601
PM7_COSMO_Area_square_ang	453.92
PM7_COSMO_Volue_cubic_ang	564.27
PM7_Electron_Affinity_ev	2.601
PM7_Ionization_Energy_ev	12.08
PM7_Energy_Gap_ev	9.479
PM7_Global_Hardness_ev	4.7395
PM7_Global_Softness_ev	0.2109927207511341
PM7_Chemical_Potential_ev	-7.3405
PM7_Electronigativity_ev	7.3405
PM7_Back_Donation_Energy_ev	-1.184875
PM7_Electrophilicity_ev	5.684454082709147
OPENEYE_Name	[(1~{R},2~{S})-3-[(2~{S})-2-[(2~{S})-2-[[(1~{S})-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-benzyl-2-hydroxy-3-oxo-propyl]ammonium
SMILES	c1ccc(cc1)CC(C(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)N)C)O)[NH3+]
Canonical_SMILES	C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](Cc1ccccc1)[NH3+])O
InChI	1/C23H33N5O5/c1-14(20(25)30)26-21(31)17-9-5-11-27(17)22(32)18-10-6-12-28(18)23(33)19(29)16(24)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,29H,5-6,9-13,24H2,1H3,(H2,25,30)(H,26,31)/p+1/fC23H34N5O5/h24,26H,25H2/q+1
InChI_3D	1S/C23H33N5O5/c1-14(20(25)30)26-21(31)17-9-5-11-27(17)22(32)18-10-6-12-28(18)23(33)19(29)16(24)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,29H,5-6,9-13,24H2,1H3,(H2,25,30)(H,26,31)/p+1/t14-,16+,17-,18-,19-/m0/s1
AuxInfo	1/1/N:19,1,2,3,12,11,4,5,14,13,15,16,20,22,6,23,18,17,21,10,8,7,9,27,26,28,24,25,33,32,30,29,31/E:(3,4)(7,8)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s11;s12;s12;s11;s7s13;s8s14;;s6;s9;s10s19;s20s21;s7s15s18;s9s16s17;s10;s23;s8s22;d7;d8;d9;d10;s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s22;s23;s26;s26;s27;s27;s28;s33;s27;/rC:-4.7116,6.2898,0;-3.8478,6.7937,0;-4.713,5.2898,0;-2.9765,6.2924,0;-3.8417,4.7885,0;-2.969,5.2873,0;2.1899,2.4664,0;3.6658,1.151,0;.4981,3.2926,0;4.0355,-1.2145,0;;5.4823,2.9661,0;1.0015,0,0;5.4827,1.9646,0;4.5303,3.2721,0;-.3065,.9518,0;1.3133,.9518,0;4.5311,1.6523,0;5.4009,-.8463,0;-2.1022,4.7886,0;-.3687,3.7913,0;4.5341,-.3477,0;-1.2355,4.2899,0;3.9399,2.4645,0;.5008,1.5426,0;3.0355,-1.216,0;-.7368,5.1567,0;3.6674,.151,0;1.6908,3.333,0;2.799,1.6497,0;1.3634,3.7939,0;4.5368,-2.0797,0;-.8673,2.9245,0;-5.145,6.5392,0;-3.8493,7.2937,0;-5.146,5.0398,0;-2.5446,6.5444,0;-3.8424,4.2885,0;.0518,-.4973,0;-.4893,-.1031,0;5.9796,2.9145,0;5.5852,3.4554,0;1.4904,-.1047,0;.9488,-.4972,0;5.5877,1.4757,0;5.9799,2.0175,0;4.7332,3.7291,0;4.0976,3.5225,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.7355,1.196,0;5.1516,-1.2797,0;5.6503,-.413,0;5.8343,-1.0957,0;-1.8529,5.222,0;-2.3516,4.3552,0;-.1193,4.2247,0;4.7835,.0857,0;-1.4848,3.8566,0;2.7848,-.7834,0;2.7861,-1.6494,0;-1.1702,5.4061,0;-.3034,4.9074,0;3.2347,-.0997,0;-1.3673,2.9237,0;-.4874,5.5901,0;
Duplicates	DB04092_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04092_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04092_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04092_p7.sdf