CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07400_p0 (6838)

Formula C₂₁H₃₃N₅O₄

MW 419.52

InChIKey AEHSFPPTWRQOFS-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.5054

PSA 125.79

MR 116.589

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.51762

PM7_Total_Energy_ev -5137.41964

PM7_Electronic_Energy_ev -48695.49059

PM7_Dipole_Debye 4.46568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -0.016

PM7_COSMO_Area_square_ang 417.45

PM7_COSMO_Volue_cubic_ang 535.38

PM7_Electron_Affinity_ev 0.016

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -4.221

PM7_Electronigativity_ev 4.221

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 2.1185304399524374

OPENEYE_Name ethyl ~{N}-[(1~{R})-2-[(2~{S})-2-[(4-aminobutylamino)carbamoyl]pyrrolidin-1-yl]-1-benzyl-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NNCCCCN)NC(=O)OCC

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

InChI 1/C21H33N5O4/c1-2-30-21(29)24-17(15-16-9-4-3-5-10-16)20(28)26-14-8-11-18(26)19(27)25-23-13-7-6-12-22/h3-5,9-10,17-18,23H,2,6-8,11-15,22H2,1H3,(H,24,29)(H,25,27)/f/h24-25H

InChI_3D 1S/C21H33N5O4/c1-2-30-21(29)24-17(15-16-9-4-3-5-10-16)20(28)26-14-8-11-18(26)19(27)25-23-13-7-6-12-22/h3-5,9-10,17-18,23H,2,6-8,11-15,22H2,1H3,(H,24,29)(H,25,27)/t17-,18+/m1/s1

AuxInfo 1/1/N:14,20,1,2,3,16,17,10,4,5,11,18,19,12,15,6,21,13,7,8,9,23,26,25,24,22,27,28,29,30/E:(4,5)(9,10)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;;s6;;s16;s16;s17;s14;s8s15;s8s12s13;s18;s7;s9s21;s19s24;d7;d8;d9;s9s20;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s24;s25;s26;/rC:1.6312,7.2674,0;.6312,7.2688,0;2.1351,6.4036,0;.1299,6.3975,0;1.6338,5.5323,0;.6287,5.5249,0;1.8142,1.8173,0;.4981,3.2926,0;-2.1007,3.7886,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.9706,6.2873,0;.13,4.6581,0;6.3133,.9465,0;5.3133,.9475,0;7.3133,.9454,0;4.3133,.9486,0;-2.969,5.2873,0;-.3687,3.7913,0;.5008,1.5426,0;8.3133,.9444,0;2.8142,1.8162,0;-1.2355,4.2899,0;3.3133,.9497,0;1.3151,2.6838,0;1.3634,3.7939,0;-2.0992,2.7886,0;-2.9675,4.2873,0;1.8806,7.7008,0;.3812,7.7018,0;2.6351,6.4051,0;-.3701,6.3982,0;1.8857,5.1004,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-3.4706,6.2865,0;-2.4706,6.2881,0;-2.9713,6.7873,0;-.3034,4.9074,0;.5634,4.4087,0;6.3138,1.4465,0;6.3128,.4465,0;5.3128,.4475,0;5.3138,1.4475,0;7.3138,1.4454,0;7.3128,.4454,0;4.3128,.4486,0;4.3138,1.4486,0;-2.469,5.2881,0;-3.469,5.2865,0;-.618,3.3579,0;8.5638,1.3771,0;8.5628,.5111,0;3.0647,2.249,0;-1.2362,4.7899,0;3.0628,.5169,0;

Duplicates DB07400_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07400_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07400_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07400_p0.sdf

Formula	C₂₁H₃₃N₅O₄
MW	419.52
InChIKey	AEHSFPPTWRQOFS-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.5054
PSA	125.79
MR	116.589
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.51762
PM7_Total_Energy_ev	-5137.41964
PM7_Electronic_Energy_ev	-48695.49059
PM7_Dipole_Debye	4.46568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-0.016
PM7_COSMO_Area_square_ang	417.45
PM7_COSMO_Volue_cubic_ang	535.38
PM7_Electron_Affinity_ev	0.016
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-4.221
PM7_Electronigativity_ev	4.221
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	2.1185304399524374
OPENEYE_Name	ethyl ~{N}-[(1~{R})-2-[(2~{S})-2-[(4-aminobutylamino)carbamoyl]pyrrolidin-1-yl]-1-benzyl-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NNCCCCN)NC(=O)OCC
Canonical_SMILES	NCCCCNNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCC
InChI	1/C21H33N5O4/c1-2-30-21(29)24-17(15-16-9-4-3-5-10-16)20(28)26-14-8-11-18(26)19(27)25-23-13-7-6-12-22/h3-5,9-10,17-18,23H,2,6-8,11-15,22H2,1H3,(H,24,29)(H,25,27)/f/h24-25H
InChI_3D	1S/C21H33N5O4/c1-2-30-21(29)24-17(15-16-9-4-3-5-10-16)20(28)26-14-8-11-18(26)19(27)25-23-13-7-6-12-22/h3-5,9-10,17-18,23H,2,6-8,11-15,22H2,1H3,(H,24,29)(H,25,27)/t17-,18+/m1/s1
AuxInfo	1/1/N:14,20,1,2,3,16,17,10,4,5,11,18,19,12,15,6,21,13,7,8,9,23,26,25,24,22,27,28,29,30/E:(4,5)(9,10)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;;s6;;s16;s16;s17;s14;s8s15;s8s12s13;s18;s7;s9s21;s19s24;d7;d8;d9;s9s20;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s24;s25;s26;/rC:1.6312,7.2674,0;.6312,7.2688,0;2.1351,6.4036,0;.1299,6.3975,0;1.6338,5.5323,0;.6287,5.5249,0;1.8142,1.8173,0;.4981,3.2926,0;-2.1007,3.7886,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.9706,6.2873,0;.13,4.6581,0;6.3133,.9465,0;5.3133,.9475,0;7.3133,.9454,0;4.3133,.9486,0;-2.969,5.2873,0;-.3687,3.7913,0;.5008,1.5426,0;8.3133,.9444,0;2.8142,1.8162,0;-1.2355,4.2899,0;3.3133,.9497,0;1.3151,2.6838,0;1.3634,3.7939,0;-2.0992,2.7886,0;-2.9675,4.2873,0;1.8806,7.7008,0;.3812,7.7018,0;2.6351,6.4051,0;-.3701,6.3982,0;1.8857,5.1004,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-3.4706,6.2865,0;-2.4706,6.2881,0;-2.9713,6.7873,0;-.3034,4.9074,0;.5634,4.4087,0;6.3138,1.4465,0;6.3128,.4465,0;5.3128,.4475,0;5.3138,1.4475,0;7.3138,1.4454,0;7.3128,.4454,0;4.3128,.4486,0;4.3138,1.4486,0;-2.469,5.2881,0;-3.469,5.2865,0;-.618,3.3579,0;8.5638,1.3771,0;8.5628,.5111,0;3.0647,2.249,0;-1.2362,4.7899,0;3.0628,.5169,0;
Duplicates	DB07400_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07400_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07400_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07400_p0.sdf