CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10099 (4651)

Formula C₂₃H₂₉N₃O₆

MW 443.5

InChIKey YBHTVSIBHATTHP-CHHPPJJSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.4387

PSA 136.99

MR 117.197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.00694

PM7_Total_Energy_ev -5546.59559

PM7_Electronic_Energy_ev -48142.33583

PM7_Dipole_Debye 1.61195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 458.48

PM7_COSMO_Volue_cubic_ang 552.11

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 9.009

PM7_Global_Hardness_ev 4.5045

PM7_Global_Softness_ev 0.22200022200022201

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -1.126125

PM7_Electrophilicity_ev 2.4577345154845154

OPENEYE_Name benzyl ~{N}-[(1~{S})-2-[[(1~{S})-1-(hydroxycarbamoyl)-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NO)CC(C)C)Cc2ccc(cc2)O

Canonical_SMILES ONC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc1ccccc1)CC(C)C

InChI 1/C23H29N3O6/c1-15(2)12-19(22(29)26-31)24-21(28)20(13-16-8-10-18(27)11-9-16)25-23(30)32-14-17-6-4-3-5-7-17/h3-11,15,19-20,27,31H,12-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/f/h24-26H

InChI_3D 1S/C23H29N3O6/c1-15(2)12-19(22(29)26-31)24-21(28)20(13-16-8-10-18(27)11-9-16)25-23(30)32-14-17-6-4-3-5-7-17/h3-11,15,19-20,27,31H,12-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/t19-,20-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,7,8,9,20,18,19,23,10,11,12,22,21,13,14,15,24,26,25,30,27,28,29,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;s10;s11;;s13s18;s14s20;s16s17s20;s13s22;s14;s15s21;d13;d14;d15;s12;s25;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2346,8.607,0;-.268,7.7395,0;.732,9.4776,0;-.7706,8.6101,0;.732,7.7425,0;0,2.0104,0;-.2732,9.4835,0;2.5981,6.5104,0;3.4641,4.0104,0;.866,4.5104,0;5.4641,6.0104,0;6.4641,5.0104,0;1.232,6.8764,0;0,3.0104,0;4.4641,5.0104,0;1.732,6.0104,0;3.4641,5.0104,0;5.4641,5.0104,0;3.4641,6.0104,0;4.3301,3.5104,0;.866,5.5104,0;2.5981,7.5104,0;2.5981,3.5104,0;1.7321,4.0104,0;-.7732,10.3495,0;4.3301,2.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7346,8.6063,0;-.5173,7.3062,0;.9833,9.9099,0;-1.2706,8.6086,0;5.9641,6.0104,0;4.9641,6.0104,0;5.4641,6.5104,0;6.4641,5.5104,0;6.4641,4.5104,0;6.9641,5.0104,0;.799,6.6264,0;1.6651,7.1264,0;.5,3.0104,0;-.5,3.0104,0;4.4641,5.5104,0;4.4641,4.5104,0;1.982,5.5774,0;2.9641,5.0104,0;5.4641,4.5104,0;3.8971,6.2604,0;4.7631,3.7604,0;.433,5.7604,0;-.5232,10.7825,0;4.7631,2.2604,0;

Duplicates ChEBI10099;ChEBI188872

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10099.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10099.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10099.sdf

Formula	C₂₃H₂₉N₃O₆
MW	443.5
InChIKey	YBHTVSIBHATTHP-CHHPPJJSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.4387
PSA	136.99
MR	117.197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.00694
PM7_Total_Energy_ev	-5546.59559
PM7_Electronic_Energy_ev	-48142.33583
PM7_Dipole_Debye	1.61195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	458.48
PM7_COSMO_Volue_cubic_ang	552.11
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	9.009
PM7_Global_Hardness_ev	4.5045
PM7_Global_Softness_ev	0.22200022200022201
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-1.126125
PM7_Electrophilicity_ev	2.4577345154845154
OPENEYE_Name	benzyl ~{N}-[(1~{S})-2-[[(1~{S})-1-(hydroxycarbamoyl)-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NO)CC(C)C)Cc2ccc(cc2)O
Canonical_SMILES	ONC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc1ccccc1)CC(C)C
InChI	1/C23H29N3O6/c1-15(2)12-19(22(29)26-31)24-21(28)20(13-16-8-10-18(27)11-9-16)25-23(30)32-14-17-6-4-3-5-7-17/h3-11,15,19-20,27,31H,12-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/f/h24-26H
InChI_3D	1S/C23H29N3O6/c1-15(2)12-19(22(29)26-31)24-21(28)20(13-16-8-10-18(27)11-9-16)25-23(30)32-14-17-6-4-3-5-7-17/h3-11,15,19-20,27,31H,12-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/t19-,20-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,7,8,9,20,18,19,23,10,11,12,22,21,13,14,15,24,26,25,30,27,28,29,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;s10;s11;;s13s18;s14s20;s16s17s20;s13s22;s14;s15s21;d13;d14;d15;s12;s25;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2346,8.607,0;-.268,7.7395,0;.732,9.4776,0;-.7706,8.6101,0;.732,7.7425,0;0,2.0104,0;-.2732,9.4835,0;2.5981,6.5104,0;3.4641,4.0104,0;.866,4.5104,0;5.4641,6.0104,0;6.4641,5.0104,0;1.232,6.8764,0;0,3.0104,0;4.4641,5.0104,0;1.732,6.0104,0;3.4641,5.0104,0;5.4641,5.0104,0;3.4641,6.0104,0;4.3301,3.5104,0;.866,5.5104,0;2.5981,7.5104,0;2.5981,3.5104,0;1.7321,4.0104,0;-.7732,10.3495,0;4.3301,2.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7346,8.6063,0;-.5173,7.3062,0;.9833,9.9099,0;-1.2706,8.6086,0;5.9641,6.0104,0;4.9641,6.0104,0;5.4641,6.5104,0;6.4641,5.5104,0;6.4641,4.5104,0;6.9641,5.0104,0;.799,6.6264,0;1.6651,7.1264,0;.5,3.0104,0;-.5,3.0104,0;4.4641,5.5104,0;4.4641,4.5104,0;1.982,5.5774,0;2.9641,5.0104,0;5.4641,4.5104,0;3.8971,6.2604,0;4.7631,3.7604,0;.433,5.7604,0;-.5232,10.7825,0;4.7631,2.2604,0;
Duplicates	ChEBI10099;ChEBI188872
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10099.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10099.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10099.sdf