CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01871_t0 (2106)

Formula C₂₇H₂₈N₂O₅

MW 460.53

InChIKey OACUXIVGLLCILS-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.5948

PSA 104.73

MR 127.677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.12083

PM7_Total_Energy_ev -5543.16309

PM7_Electronic_Energy_ev -51363.13477

PM7_Dipole_Debye 4.65233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev -0.255

PM7_COSMO_Area_square_ang 453.52

PM7_COSMO_Volue_cubic_ang 580.18

PM7_Electron_Affinity_ev 0.255

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 9.354

PM7_Global_Hardness_ev 4.677

PM7_Global_Softness_ev 0.21381227282446014

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -1.16925

PM7_Electrophilicity_ev 2.6004515715202055

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-1-benzyl-3-hydroxy-2-oxo-propyl]amino]-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)CO)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3

Canonical_SMILES OCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1

InChI 1/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/f/h28-29H

InChI_3D 1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,22,23,25,24,16,17,18,26,27,19,20,21,28,29,33,30,31,32,34/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s16;s17;s18;s19;s19s22;s20s23;s20s26;s21s27;d19;d20;d21;s25;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;/rC:;3.5,1.116,0;6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;2.6325,1.6135,0;4.3675,1.6135,0;6.842,8.3816,0;5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;2.6325,2.6187,0;4.3675,2.6187,0;5.9715,7.879,0;5.104,9.3816,0;0,2.0104,0;3.5,3.1264,0;5.0981,8.3764,0;0,5.0104,0;1.5,4.8764,0;3.366,6.3764,0;0,3.0104,0;3.5,4.8764,0;4.232,7.8764,0;-.866,5.5104,0;0,4.0104,0;2.5,4.8764,0;1,4.0104,0;2.5,5.8764,0;.866,5.5104,0;1,5.7425,0;4.232,5.8764,0;-1.7321,6.0104,0;3.366,7.3764,0;0,-.5,0;3.5,.616,0;7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;2.1999,1.3629,0;4.8001,1.3629,0;7.2754,8.1322,0;5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1988,2.8674,0;4.8012,2.8674,0;5.973,7.379,0;4.6717,9.6328,0;-.5,3.0104,0;.5,3.0104,0;3.5,5.3764,0;4,4.8764,0;4.482,7.4434,0;3.982,8.3094,0;-.616,5.9434,0;-1.116,5.0774,0;-.5,4.0104,0;2.5,4.3764,0;1.25,3.5774,0;2.067,6.1264,0;-1.7321,6.5104,0;

Duplicates DB01871_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01871_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01871_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01871_t0.sdf

Formula	C₂₇H₂₈N₂O₅
MW	460.53
InChIKey	OACUXIVGLLCILS-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.5948
PSA	104.73
MR	127.677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.12083
PM7_Total_Energy_ev	-5543.16309
PM7_Electronic_Energy_ev	-51363.13477
PM7_Dipole_Debye	4.65233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	-0.255
PM7_COSMO_Area_square_ang	453.52
PM7_COSMO_Volue_cubic_ang	580.18
PM7_Electron_Affinity_ev	0.255
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	9.354
PM7_Global_Hardness_ev	4.677
PM7_Global_Softness_ev	0.21381227282446014
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-1.16925
PM7_Electrophilicity_ev	2.6004515715202055
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-1-benzyl-3-hydroxy-2-oxo-propyl]amino]-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)CO)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3
Canonical_SMILES	OCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1
InChI	1/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/f/h28-29H
InChI_3D	1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,22,23,25,24,16,17,18,26,27,19,20,21,28,29,33,30,31,32,34/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s16;s17;s18;s19;s19s22;s20s23;s20s26;s21s27;d19;d20;d21;s25;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;/rC:;3.5,1.116,0;6.8391,9.3816,0;-.8675,.4975,0;.8675,.4975,0;2.6325,1.6135,0;4.3675,1.6135,0;6.842,8.3816,0;5.9745,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;2.6325,2.6187,0;4.3675,2.6187,0;5.9715,7.879,0;5.104,9.3816,0;0,2.0104,0;3.5,3.1264,0;5.0981,8.3764,0;0,5.0104,0;1.5,4.8764,0;3.366,6.3764,0;0,3.0104,0;3.5,4.8764,0;4.232,7.8764,0;-.866,5.5104,0;0,4.0104,0;2.5,4.8764,0;1,4.0104,0;2.5,5.8764,0;.866,5.5104,0;1,5.7425,0;4.232,5.8764,0;-1.7321,6.0104,0;3.366,7.3764,0;0,-.5,0;3.5,.616,0;7.2721,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;2.1999,1.3629,0;4.8001,1.3629,0;7.2754,8.1322,0;5.9753,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1988,2.8674,0;4.8012,2.8674,0;5.973,7.379,0;4.6717,9.6328,0;-.5,3.0104,0;.5,3.0104,0;3.5,5.3764,0;4,4.8764,0;4.482,7.4434,0;3.982,8.3094,0;-.616,5.9434,0;-1.116,5.0774,0;-.5,4.0104,0;2.5,4.3764,0;1.25,3.5774,0;2.067,6.1264,0;-1.7321,6.5104,0;
Duplicates	DB01871_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01871_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01871_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01871_t0.sdf