CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188573_s0 (102879)

Formula C₂₃H₂₉N₃O₄

MW 411.5

InChIKey LQPDYJDXYAJVNA-CHHPPJJSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.3727

PSA 107.53

MR 115.829

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.25658

PM7_Total_Energy_ev -4957.6766

PM7_Electronic_Energy_ev -43284.61439

PM7_Dipole_Debye 5.10856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -0.351

PM7_COSMO_Area_square_ang 421.75

PM7_COSMO_Volue_cubic_ang 536.83

PM7_Electron_Affinity_ev 0.351

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 8.708

PM7_Global_Hardness_ev 4.354

PM7_Global_Softness_ev 0.2296738631143776

PM7_Chemical_Potential_ev -4.705

PM7_Electronigativity_ev 4.705

PM7_Back_Donation_Energy_ev -1.0885

PM7_Electrophilicity_ev 2.5421480248047774

OPENEYE_Name (2~{S})-2,6-diacetamido-~{N}-[4-[(~{S})-hydroxy(phenyl)methyl]phenyl]hexanamide

SMILES c1ccc(cc1)C(c2ccc(cc2)NC(=O)C(CCCCNC(=O)C)NC(=O)C)O

Canonical_SMILES O[C@@H](c1ccccc1)c1ccc(cc1)NC(=O)[C@@H](NC(=O)C)CCCCNC(=O)C

InChI 1/C23H29N3O4/c1-16(27)24-15-7-6-10-21(25-17(2)28)23(30)26-20-13-11-19(12-14-20)22(29)18-8-4-3-5-9-18/h3-5,8-9,11-14,21-22,29H,6-7,10,15H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)/f/h24-26H

InChI_3D 1S/C23H29N3O4/c1-16(27)24-15-7-6-10-21(25-17(2)28)23(30)26-20-13-11-19(12-14-20)22(29)18-8-4-3-5-9-18/h3-5,8-9,11-14,21-22,29H,6-7,10,15H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)/t21-,22-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,18,19,4,5,20,6,7,8,9,21,13,14,10,11,12,23,22,15,25,26,24,27,28,30,29/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s13;s14;;s18;s18;s19;s10s11;s15s20;s12s15;s13s21;s14s23;d13;d14;d15;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2579,0;-.8675,5.2579,0;.8675,6.2631,0;-.8675,6.2631,0;0,2.0104,0;0,4.7604,0;0,6.7708,0;6.9282,5.7708,0;3.232,8.6368,0;.866,8.2708,0;7.7942,5.2708,0;3.732,9.5029,0;3.4641,6.7708,0;4.3301,6.2708,0;2.5981,7.2708,0;5.1962,5.7708,0;0,3.7604,0;1.732,7.7708,0;0,7.7708,0;6.0622,5.2708,0;2.232,8.6368,0;6.9282,6.7708,0;3.732,7.7708,0;.866,9.2708,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,5.0073,0;-1.3002,5.0073,0;1.3012,6.5118,0;-1.3012,6.5118,0;8.0442,5.7038,0;7.5442,4.8378,0;8.2272,5.0208,0;4.1651,9.2529,0;3.299,9.7529,0;3.982,9.9359,0;3.2141,6.3378,0;3.7141,7.2038,0;4.5801,6.7038,0;4.0801,5.8378,0;2.3481,6.8378,0;2.8481,7.7038,0;5.4462,6.2038,0;4.9462,5.3378,0;-.5,3.7604,0;1.482,7.3378,0;-.433,8.0208,0;6.0622,4.7708,0;1.982,9.0698,0;1.25,3.3274,0;

Duplicates ChEBI188573_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188573_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188573_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188573_s0.sdf

Formula	C₂₃H₂₉N₃O₄
MW	411.5
InChIKey	LQPDYJDXYAJVNA-CHHPPJJSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.3727
PSA	107.53
MR	115.829
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.25658
PM7_Total_Energy_ev	-4957.6766
PM7_Electronic_Energy_ev	-43284.61439
PM7_Dipole_Debye	5.10856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-0.351
PM7_COSMO_Area_square_ang	421.75
PM7_COSMO_Volue_cubic_ang	536.83
PM7_Electron_Affinity_ev	0.351
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	8.708
PM7_Global_Hardness_ev	4.354
PM7_Global_Softness_ev	0.2296738631143776
PM7_Chemical_Potential_ev	-4.705
PM7_Electronigativity_ev	4.705
PM7_Back_Donation_Energy_ev	-1.0885
PM7_Electrophilicity_ev	2.5421480248047774
OPENEYE_Name	(2~{S})-2,6-diacetamido-~{N}-[4-[(~{S})-hydroxy(phenyl)methyl]phenyl]hexanamide
SMILES	c1ccc(cc1)C(c2ccc(cc2)NC(=O)C(CCCCNC(=O)C)NC(=O)C)O
Canonical_SMILES	O[C@@H](c1ccccc1)c1ccc(cc1)NC(=O)[C@@H](NC(=O)C)CCCCNC(=O)C
InChI	1/C23H29N3O4/c1-16(27)24-15-7-6-10-21(25-17(2)28)23(30)26-20-13-11-19(12-14-20)22(29)18-8-4-3-5-9-18/h3-5,8-9,11-14,21-22,29H,6-7,10,15H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)/f/h24-26H
InChI_3D	1S/C23H29N3O4/c1-16(27)24-15-7-6-10-21(25-17(2)28)23(30)26-20-13-11-19(12-14-20)22(29)18-8-4-3-5-9-18/h3-5,8-9,11-14,21-22,29H,6-7,10,15H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)/t21-,22-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,18,19,4,5,20,6,7,8,9,21,13,14,10,11,12,23,22,15,25,26,24,27,28,30,29/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s13;s14;;s18;s18;s19;s10s11;s15s20;s12s15;s13s21;s14s23;d13;d14;d15;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2579,0;-.8675,5.2579,0;.8675,6.2631,0;-.8675,6.2631,0;0,2.0104,0;0,4.7604,0;0,6.7708,0;6.9282,5.7708,0;3.232,8.6368,0;.866,8.2708,0;7.7942,5.2708,0;3.732,9.5029,0;3.4641,6.7708,0;4.3301,6.2708,0;2.5981,7.2708,0;5.1962,5.7708,0;0,3.7604,0;1.732,7.7708,0;0,7.7708,0;6.0622,5.2708,0;2.232,8.6368,0;6.9282,6.7708,0;3.732,7.7708,0;.866,9.2708,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,5.0073,0;-1.3002,5.0073,0;1.3012,6.5118,0;-1.3012,6.5118,0;8.0442,5.7038,0;7.5442,4.8378,0;8.2272,5.0208,0;4.1651,9.2529,0;3.299,9.7529,0;3.982,9.9359,0;3.2141,6.3378,0;3.7141,7.2038,0;4.5801,6.7038,0;4.0801,5.8378,0;2.3481,6.8378,0;2.8481,7.7038,0;5.4462,6.2038,0;4.9462,5.3378,0;-.5,3.7604,0;1.482,7.3378,0;-.433,8.0208,0;6.0622,4.7708,0;1.982,9.0698,0;1.25,3.3274,0;
Duplicates	ChEBI188573_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188573_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188573_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188573_s0.sdf