CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04234 (4545)

Formula C₂₀H₂₉BrN₂O₄

MW 441.36

InChIKey UEDKSAKLZBMNMA-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 4.7457

PSA 84.5

MR 109.276

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.28983

PM7_Total_Energy_ev -4625.22068

PM7_Electronic_Energy_ev -38722.33232

PM7_Dipole_Debye 4.42505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 430.91

PM7_COSMO_Volue_cubic_ang 511.69

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev -5.215

PM7_Electronigativity_ev 5.215

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 3.0674740581998647

OPENEYE_Name (4-bromophenyl)methyl ~{N}-[(1~{S})-1-[[(1~{S})-1-formylpentyl]carbamoyl]-3-methyl-butyl]carbamate

SMILES c1cc(ccc1COC(=O)NC(C(=O)NC(C=O)CCCC)CC(C)C)Br

Canonical_SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccc(cc1)Br)CC(C)C)C=O

InChI 1/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/f/h22-23H

InChI_3D 1S/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1

AuxInfo 1/1/N:10,11,12,14,15,16,1,2,3,4,17,7,13,20,5,6,18,19,8,9,27,21,22,23,24,25,26/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s5;s10;s14;s15;;s7s16;s8s17;s11s12s17;s8s18;s9s19;d7;d8;d9;s9s13;s6;s1;s2;s3;s4;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.732,-7.4641,0;-1.2321,-4.866,0;-.866,-2.5,0;-4.6962,-8.5981,0;-3.5981,-2.7679,0;-3.2321,-1.4019,0;0,-1,0;-3.8301,-8.0981,0;-2.9641,-7.5981,0;-2.0981,-7.0981,0;-2.2321,-3.134,0;-1.2321,-6.5981,0;-1.7321,-4,0;-2.7321,-2.2679,0;-1.7321,-5.7321,0;-.866,-3.5,0;-1.232,-8.3301,0;-.2321,-4.866,0;-1.7321,-2,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.232,-7.4641,0;-4.4462,-9.0311,0;-4.9462,-8.1651,0;-5.1292,-8.8481,0;-3.3481,-3.201,0;-3.8481,-2.3349,0;-4.0311,-3.0179,0;-3.6651,-1.6519,0;-2.799,-1.1519,0;-3.4821,-.9689,0;-.5,-1,0;.5,-1,0;-3.5801,-8.5311,0;-4.0801,-7.6651,0;-2.7141,-8.0311,0;-3.2141,-7.1651,0;-1.8481,-7.5311,0;-2.3481,-6.6651,0;-2.6651,-3.384,0;-1.799,-2.884,0;-.799,-6.3481,0;-2.1651,-4.25,0;-2.299,-2.0179,0;-2.2321,-5.7321,0;-.433,-3.75,0;

Duplicates DB04234

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04234.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04234.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04234.sdf

Formula	C₂₀H₂₉BrN₂O₄
MW	441.36
InChIKey	UEDKSAKLZBMNMA-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	4.7457
PSA	84.5
MR	109.276
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.28983
PM7_Total_Energy_ev	-4625.22068
PM7_Electronic_Energy_ev	-38722.33232
PM7_Dipole_Debye	4.42505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	430.91
PM7_COSMO_Volue_cubic_ang	511.69
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	-5.215
PM7_Electronigativity_ev	5.215
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	3.0674740581998647
OPENEYE_Name	(4-bromophenyl)methyl ~{N}-[(1~{S})-1-[[(1~{S})-1-formylpentyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	c1cc(ccc1COC(=O)NC(C(=O)NC(C=O)CCCC)CC(C)C)Br
Canonical_SMILES	CCCC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccc(cc1)Br)CC(C)C)C=O
InChI	1/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/f/h22-23H
InChI_3D	1S/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1
AuxInfo	1/1/N:10,11,12,14,15,16,1,2,3,4,17,7,13,20,5,6,18,19,8,9,27,21,22,23,24,25,26/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s5;s10;s14;s15;;s7s16;s8s17;s11s12s17;s8s18;s9s19;d7;d8;d9;s9s13;s6;s1;s2;s3;s4;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.732,-7.4641,0;-1.2321,-4.866,0;-.866,-2.5,0;-4.6962,-8.5981,0;-3.5981,-2.7679,0;-3.2321,-1.4019,0;0,-1,0;-3.8301,-8.0981,0;-2.9641,-7.5981,0;-2.0981,-7.0981,0;-2.2321,-3.134,0;-1.2321,-6.5981,0;-1.7321,-4,0;-2.7321,-2.2679,0;-1.7321,-5.7321,0;-.866,-3.5,0;-1.232,-8.3301,0;-.2321,-4.866,0;-1.7321,-2,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.232,-7.4641,0;-4.4462,-9.0311,0;-4.9462,-8.1651,0;-5.1292,-8.8481,0;-3.3481,-3.201,0;-3.8481,-2.3349,0;-4.0311,-3.0179,0;-3.6651,-1.6519,0;-2.799,-1.1519,0;-3.4821,-.9689,0;-.5,-1,0;.5,-1,0;-3.5801,-8.5311,0;-4.0801,-7.6651,0;-2.7141,-8.0311,0;-3.2141,-7.1651,0;-1.8481,-7.5311,0;-2.3481,-6.6651,0;-2.6651,-3.384,0;-1.799,-2.884,0;-.799,-6.3481,0;-2.1651,-4.25,0;-2.299,-2.0179,0;-2.2321,-5.7321,0;-.433,-3.75,0;
Duplicates	DB04234
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04234.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04234.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04234.sdf