CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07571 (7033)

Formula C₂₄H₃₂N₂O₅

MW 428.53

InChIKey ZUWYQZGBCBSHFK-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.9232

PSA 107.89

MR 119.434

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.92366

PM7_Total_Energy_ev -5229.93002

PM7_Electronic_Energy_ev -49280.78853

PM7_Dipole_Debye 1.73377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.124

PM7_COSMO_Area_square_ang 420.02

PM7_COSMO_Volue_cubic_ang 545.31

PM7_Electron_Affinity_ev 0.124

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.747

PM7_Global_Hardness_ev 4.3735

PM7_Global_Softness_ev 0.22864982279638732

PM7_Chemical_Potential_ev -4.4975

PM7_Electronigativity_ev 4.4975

PM7_Back_Donation_Energy_ev -1.093375

PM7_Electrophilicity_ev 2.3125078598376585

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S})-2-hydroxy-1-[(4-hydroxyphenyl)methyl]propyl]carbamoyl]-3-methyl-butyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(Cc2ccc(cc2)O)C(C)O)CC(C)C

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

InChI 1/C24H32N2O5/c1-16(2)13-22(26-24(30)31-15-19-7-5-4-6-8-19)23(29)25-21(17(3)27)14-18-9-11-20(28)12-10-18/h4-12,16-17,21-22,27-28H,13-15H2,1-3H3,(H,25,29)(H,26,30)/f/h25-26H

InChI_3D 1S/C24H32N2O5/c1-16(2)13-22(26-24(30)31-15-19-7-5-4-6-8-19)23(29)25-21(17(3)27)14-18-9-11-20(28)12-10-18/h4-12,16-17,21-22,27-28H,13-15H2,1-3H3,(H,25,29)(H,26,30)/t17-,21-,22-/m0/s1

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,6,7,8,9,20,18,19,22,24,10,11,12,23,21,13,14,25,26,30,29,27,28,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;s10;s11;;s13s20;s15s16s20;s18;s17s23;s13s23;s14s21;d13;d14;s12;s24;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.3302,4.7813,0;4.8276,3.9138,0;6.8328,3.9107,0;5.3302,3.0432,0;5.3301,4.7783,0;0,2.0104,0;6.3353,3.0373,0;2.5981,6.5104,0;.866,4.5104,0;-.134,7.2425,0;.232,8.6085,0;3.3301,8.2425,0;4.8301,5.6444,0;0,3.0104,0;1.232,6.8764,0;1.732,6.0104,0;.732,7.7425,0;4.3301,6.5104,0;3.8301,7.3764,0;3.4641,6.0104,0;.866,5.5104,0;2.5981,7.5104,0;1.7321,4.0104,0;6.8353,2.1713,0;4.6962,7.8764,0;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;6.5795,5.2146,0;4.3276,3.9145,0;7.3328,3.9122,0;5.0789,2.6109,0;.116,6.8094,0;-.384,7.6755,0;-.567,6.9925,0;.6651,8.8585,0;-.201,8.3585,0;-.018,9.0415,0;2.8971,7.9925,0;3.7631,8.4925,0;3.0801,8.6755,0;4.3971,5.3944,0;5.2631,5.8944,0;.5,3.0104,0;-.5,3.0104,0;.799,6.6264,0;1.6651,7.1264,0;1.982,5.5774,0;1.1651,7.9925,0;4.7631,6.7604,0;3.3971,7.1264,0;3.4641,5.5104,0;.433,5.7604,0;7.3353,2.1713,0;4.6962,8.3764,0;

Duplicates DB07571

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07571.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07571.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07571.sdf

Formula	C₂₄H₃₂N₂O₅
MW	428.53
InChIKey	ZUWYQZGBCBSHFK-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.9232
PSA	107.89
MR	119.434
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.92366
PM7_Total_Energy_ev	-5229.93002
PM7_Electronic_Energy_ev	-49280.78853
PM7_Dipole_Debye	1.73377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.124
PM7_COSMO_Area_square_ang	420.02
PM7_COSMO_Volue_cubic_ang	545.31
PM7_Electron_Affinity_ev	0.124
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.747
PM7_Global_Hardness_ev	4.3735
PM7_Global_Softness_ev	0.22864982279638732
PM7_Chemical_Potential_ev	-4.4975
PM7_Electronigativity_ev	4.4975
PM7_Back_Donation_Energy_ev	-1.093375
PM7_Electrophilicity_ev	2.3125078598376585
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S})-2-hydroxy-1-[(4-hydroxyphenyl)methyl]propyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(Cc2ccc(cc2)O)C(C)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]([C@@H](O)C)Cc1ccc(cc1)O)NC(=O)OCc1ccccc1)C
InChI	1/C24H32N2O5/c1-16(2)13-22(26-24(30)31-15-19-7-5-4-6-8-19)23(29)25-21(17(3)27)14-18-9-11-20(28)12-10-18/h4-12,16-17,21-22,27-28H,13-15H2,1-3H3,(H,25,29)(H,26,30)/f/h25-26H
InChI_3D	1S/C24H32N2O5/c1-16(2)13-22(26-24(30)31-15-19-7-5-4-6-8-19)23(29)25-21(17(3)27)14-18-9-11-20(28)12-10-18/h4-12,16-17,21-22,27-28H,13-15H2,1-3H3,(H,25,29)(H,26,30)/t17-,21-,22-/m0/s1
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,6,7,8,9,20,18,19,22,24,10,11,12,23,21,13,14,25,26,30,29,27,28,31/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;s10;s11;;s13s20;s15s16s20;s18;s17s23;s13s23;s14s21;d13;d14;s12;s24;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.3302,4.7813,0;4.8276,3.9138,0;6.8328,3.9107,0;5.3302,3.0432,0;5.3301,4.7783,0;0,2.0104,0;6.3353,3.0373,0;2.5981,6.5104,0;.866,4.5104,0;-.134,7.2425,0;.232,8.6085,0;3.3301,8.2425,0;4.8301,5.6444,0;0,3.0104,0;1.232,6.8764,0;1.732,6.0104,0;.732,7.7425,0;4.3301,6.5104,0;3.8301,7.3764,0;3.4641,6.0104,0;.866,5.5104,0;2.5981,7.5104,0;1.7321,4.0104,0;6.8353,2.1713,0;4.6962,7.8764,0;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;6.5795,5.2146,0;4.3276,3.9145,0;7.3328,3.9122,0;5.0789,2.6109,0;.116,6.8094,0;-.384,7.6755,0;-.567,6.9925,0;.6651,8.8585,0;-.201,8.3585,0;-.018,9.0415,0;2.8971,7.9925,0;3.7631,8.4925,0;3.0801,8.6755,0;4.3971,5.3944,0;5.2631,5.8944,0;.5,3.0104,0;-.5,3.0104,0;.799,6.6264,0;1.6651,7.1264,0;1.982,5.5774,0;1.1651,7.9925,0;4.7631,6.7604,0;3.3971,7.1264,0;3.4641,5.5104,0;.433,5.7604,0;7.3353,2.1713,0;4.6962,8.3764,0;
Duplicates	DB07571
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07571.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07571.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07571.sdf