CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02090 (2349)

Formula C₂₀H₃₇N₃O₆

MW 415.53

InChIKey JLEGVELHGVWFGG-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 1.4062

PSA 128.2

MR 112.131

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.63391

PM7_Total_Energy_ev -5286.75829

PM7_Electronic_Energy_ev -47799.65334

PM7_Dipole_Debye 7.91766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev 0.712

PM7_COSMO_Area_square_ang 443.83

PM7_COSMO_Volue_cubic_ang 540.7

PM7_Electron_Affinity_ev -0.712

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 10.126

PM7_Global_Hardness_ev 5.063

PM7_Global_Softness_ev 0.19751135690302193

PM7_Chemical_Potential_ev -4.351

PM7_Electronigativity_ev 4.351

PM7_Back_Donation_Energy_ev -1.26575

PM7_Electrophilicity_ev 1.8695635986569228

OPENEYE_Name (2~{R},3~{S})-6-hydroxy-3-(hydroxycarbamoyl)-2-isobutyl-~{N}-[(3~{S})-1-(2-methoxyethyl)-2-oxo-azepan-3-yl]hexanamide

SMILES C1(=O)C(CCCCN1CCOC)NC(=O)C(CC(C)C)C(C(=O)NO)CCCO

Canonical_SMILES COCCN1CCCC[C@@H](C1=O)NC(=O)[C@@H]([C@@H](C(=O)NO)CCCO)CC(C)C

InChI 1/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/f/h21-22H

InChI_3D 1S/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1

AuxInfo 1/1/N:9,10,11,4,5,12,13,6,7,15,16,17,14,20,19,18,8,2,3,1,22,23,21,27,25,26,24,28,29/E:(1,2)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;;;;;s12;;;s12;s15;s2s14;s3s13s18;s9s10s14;s1s7s15;s2s8;s3;d1;d2;d3;s16;s23;s11s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s23;s27;s28;/rC:-1.3907,1.7794,0;-2.3746,-1.4915,0;-4.4129,-2.411,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-.8237,-2.7543,0;-.6797,-4.1612,0;-.4371,6.2009,0;-5.3324,-.3727,0;-4.5569,-1.0041,0;-2.2306,-2.8983,0;-.4723,3.2011,0;-6.1078,.2587,0;-.4606,4.2011,0;-3.006,-2.2669,0;-3.7815,-1.6355,0;-1.4551,-3.5297,0;-.484,2.2012,0;-2.7305,-.5569,0;-4.057,-3.3455,0;-2.1649,2.4123,0;-1.3874,-1.6506,0;-5.4002,-2.2519,0;-6.8833,.8901,0;-4.6885,-4.1209,0;-.4489,5.201,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-1.2115,-2.4386,0;-.436,-3.07,0;-.508,-2.3666,0;-.364,-3.7734,0;-.292,-4.4769,0;-.9954,-4.5489,0;.0628,6.1951,0;-.9371,6.2068,0;-.4313,6.7009,0;-5.6481,-.7604,0;-5.0167,.015,0;-4.2412,-.6164,0;-4.8726,-1.3918,0;-1.9149,-2.5106,0;-2.5463,-3.2861,0;.0277,3.1953,0;-.9723,3.207,0;-6.4235,-.129,0;-5.7921,.6465,0;-.9605,4.2069,0;.0394,4.1952,0;-3.3217,-2.6546,0;-3.4658,-1.2478,0;-1.7708,-3.9175,0;-3.2241,-.4774,0;-3.5634,-3.425,0;-7.3505,.7122,0;-4.5105,-4.5882,0;

Duplicates DB02090

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02090.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02090.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02090.sdf

Formula	C₂₀H₃₇N₃O₆
MW	415.53
InChIKey	JLEGVELHGVWFGG-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	1.4062
PSA	128.2
MR	112.131
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.63391
PM7_Total_Energy_ev	-5286.75829
PM7_Electronic_Energy_ev	-47799.65334
PM7_Dipole_Debye	7.91766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	0.712
PM7_COSMO_Area_square_ang	443.83
PM7_COSMO_Volue_cubic_ang	540.7
PM7_Electron_Affinity_ev	-0.712
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	10.126
PM7_Global_Hardness_ev	5.063
PM7_Global_Softness_ev	0.19751135690302193
PM7_Chemical_Potential_ev	-4.351
PM7_Electronigativity_ev	4.351
PM7_Back_Donation_Energy_ev	-1.26575
PM7_Electrophilicity_ev	1.8695635986569228
OPENEYE_Name	(2~{R},3~{S})-6-hydroxy-3-(hydroxycarbamoyl)-2-isobutyl-~{N}-[(3~{S})-1-(2-methoxyethyl)-2-oxo-azepan-3-yl]hexanamide
SMILES	C1(=O)C(CCCCN1CCOC)NC(=O)C(CC(C)C)C(C(=O)NO)CCCO
Canonical_SMILES	COCCN1CCCC[C@@H](C1=O)NC(=O)[C@@H]([C@@H](C(=O)NO)CCCO)CC(C)C
InChI	1/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/f/h21-22H
InChI_3D	1S/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1
AuxInfo	1/1/N:9,10,11,4,5,12,13,6,7,15,16,17,14,20,19,18,8,2,3,1,22,23,21,27,25,26,24,28,29/E:(1,2)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;;;;;s12;;;s12;s15;s2s14;s3s13s18;s9s10s14;s1s7s15;s2s8;s3;d1;d2;d3;s16;s23;s11s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s23;s27;s28;/rC:-1.3907,1.7794,0;-2.3746,-1.4915,0;-4.4129,-2.411,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-.8237,-2.7543,0;-.6797,-4.1612,0;-.4371,6.2009,0;-5.3324,-.3727,0;-4.5569,-1.0041,0;-2.2306,-2.8983,0;-.4723,3.2011,0;-6.1078,.2587,0;-.4606,4.2011,0;-3.006,-2.2669,0;-3.7815,-1.6355,0;-1.4551,-3.5297,0;-.484,2.2012,0;-2.7305,-.5569,0;-4.057,-3.3455,0;-2.1649,2.4123,0;-1.3874,-1.6506,0;-5.4002,-2.2519,0;-6.8833,.8901,0;-4.6885,-4.1209,0;-.4489,5.201,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-1.2115,-2.4386,0;-.436,-3.07,0;-.508,-2.3666,0;-.364,-3.7734,0;-.292,-4.4769,0;-.9954,-4.5489,0;.0628,6.1951,0;-.9371,6.2068,0;-.4313,6.7009,0;-5.6481,-.7604,0;-5.0167,.015,0;-4.2412,-.6164,0;-4.8726,-1.3918,0;-1.9149,-2.5106,0;-2.5463,-3.2861,0;.0277,3.1953,0;-.9723,3.207,0;-6.4235,-.129,0;-5.7921,.6465,0;-.9605,4.2069,0;.0394,4.1952,0;-3.3217,-2.6546,0;-3.4658,-1.2478,0;-1.7708,-3.9175,0;-3.2241,-.4774,0;-3.5634,-3.425,0;-7.3505,.7122,0;-4.5105,-4.5882,0;
Duplicates	DB02090
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02090.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02090.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02090.sdf