CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09207_p7 (8861)

Formula C₁₇H₂₈BrN₄O₂

MW 400.34

InChIKey DALSFUWTAOKVTF-NPJROCKGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 2.419

PSA 58.04

MR 109.056

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.91841

PM7_Total_Energy_ev -4017.5687

PM7_Electronic_Energy_ev -33077.3428

PM7_Dipole_Debye 17.51479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.568

PM7_LUMO_Energy_ev -3.225

PM7_COSMO_Area_square_ang 386.54

PM7_COSMO_Volue_cubic_ang 441.7

PM7_Electron_Affinity_ev 3.225

PM7_Ionization_Energy_ev 10.568

PM7_Energy_Gap_ev 7.343

PM7_Global_Hardness_ev 3.6715

PM7_Global_Softness_ev 0.2723682418629988

PM7_Chemical_Potential_ev -6.8965

PM7_Electronigativity_ev 6.8965

PM7_Back_Donation_Energy_ev -0.917875

PM7_Electrophilicity_ev 6.477149972763176

OPENEYE_Name 5-bromo-~{N}-[(1~{S},4~{R},6~{R})-1-ethyl-4-methyl-1,4-diazepan-1-ium-6-yl]-2-methoxy-4-(methylamino)benzamide

SMILES c1c(c(cc(c1Br)NC)OC)C(=O)NC2CN(CC[NH+](C2)CC)C

Canonical_SMILES COc1cc(NC)c(cc1C(=O)N[C@@H]1CN(C)CC[N@@H+](C1)CC)Br

InChI 1/C17H27BrN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)/p+1/fC17H28BrN4O2/h20,22H/q+1

InChI_3D 1S/C17H27BrN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)/p+1/t12-/m1/s1

AuxInfo 1/1/N:13,15,14,16,17,8,9,1,2,10,11,12,3,6,4,5,7,24,20,21,18,19,22,23/F:m/rA:52cCCCCCCCCCCCCCCCCCNN+NNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;s8;;;s10s11;;;;;s13;s8s10s14;s9s11s17;s4s15;s7s12;d7;s5s16;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s21;s19;/rC:-3.6866,-1.8744,0;-2.9375,-3.7344,0;-2.6916,-2.0169,0;-3.9326,-3.5919,0;-2.3221,-2.9462,0;-4.3122,-2.6612,0;-2.0727,-1.2314,0;2.2562,.0066,0;2.0276,.9866,0;.6314,-.7843,0;.2149,.9798,0;;-.6037,3.5604,0;2.0676,-1.6829,0;-4.1731,-5.3072,0;-.96,-4.0161,0;.0224,2.7807,0;1.6314,-.783,0;1.1181,1.4161,0;-4.548,-4.3801,0;-1.083,-1.3746,0;-2.4435,-.3027,0;-1.3322,-3.088,0;-5.3021,-2.5194,0;-3.8713,-1.4098,0;-2.7508,-4.1982,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;-.452,.2137,0;-.9935,3.2474,0;-.2138,3.8734,0;-.9167,3.9503,0;2.5175,-1.4648,0;2.2857,-2.1328,0;1.6176,-1.9009,0;-3.7095,-5.1197,0;-4.6366,-5.4946,0;-3.9856,-5.7707,0;-1.4241,-4.2022,0;-.4959,-3.83,0;-.7739,-4.4802,0;-.3674,2.4676,0;.4123,3.0937,0;-5.0431,-4.3107,0;-.8976,-1.839,0;1.4277,1.8087,0;

Duplicates DB09207_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09207_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09207_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09207_p7.sdf

Formula	C₁₇H₂₈BrN₄O₂
MW	400.34
InChIKey	DALSFUWTAOKVTF-NPJROCKGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	2.419
PSA	58.04
MR	109.056
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.91841
PM7_Total_Energy_ev	-4017.5687
PM7_Electronic_Energy_ev	-33077.3428
PM7_Dipole_Debye	17.51479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.568
PM7_LUMO_Energy_ev	-3.225
PM7_COSMO_Area_square_ang	386.54
PM7_COSMO_Volue_cubic_ang	441.7
PM7_Electron_Affinity_ev	3.225
PM7_Ionization_Energy_ev	10.568
PM7_Energy_Gap_ev	7.343
PM7_Global_Hardness_ev	3.6715
PM7_Global_Softness_ev	0.2723682418629988
PM7_Chemical_Potential_ev	-6.8965
PM7_Electronigativity_ev	6.8965
PM7_Back_Donation_Energy_ev	-0.917875
PM7_Electrophilicity_ev	6.477149972763176
OPENEYE_Name	5-bromo-~{N}-[(1~{S},4~{R},6~{R})-1-ethyl-4-methyl-1,4-diazepan-1-ium-6-yl]-2-methoxy-4-(methylamino)benzamide
SMILES	c1c(c(cc(c1Br)NC)OC)C(=O)NC2CN(CC[NH+](C2)CC)C
Canonical_SMILES	COc1cc(NC)c(cc1C(=O)N[C@@H]1CN(C)CC[N@@H+](C1)CC)Br
InChI	1/C17H27BrN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)/p+1/fC17H28BrN4O2/h20,22H/q+1
InChI_3D	1S/C17H27BrN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12,19H,5-7,10-11H2,1-4H3,(H,20,23)/p+1/t12-/m1/s1
AuxInfo	1/1/N:13,15,14,16,17,8,9,1,2,10,11,12,3,6,4,5,7,24,20,21,18,19,22,23/F:m/rA:52cCCCCCCCCCCCCCCCCCNN+NNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s3;;s8;;;s10s11;;;;;s13;s8s10s14;s9s11s17;s4s15;s7s12;d7;s5s16;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s21;s19;/rC:-3.6866,-1.8744,0;-2.9375,-3.7344,0;-2.6916,-2.0169,0;-3.9326,-3.5919,0;-2.3221,-2.9462,0;-4.3122,-2.6612,0;-2.0727,-1.2314,0;2.2562,.0066,0;2.0276,.9866,0;.6314,-.7843,0;.2149,.9798,0;;-.6037,3.5604,0;2.0676,-1.6829,0;-4.1731,-5.3072,0;-.96,-4.0161,0;.0224,2.7807,0;1.6314,-.783,0;1.1181,1.4161,0;-4.548,-4.3801,0;-1.083,-1.3746,0;-2.4435,-.3027,0;-1.3322,-3.088,0;-5.3021,-2.5194,0;-3.8713,-1.4098,0;-2.7508,-4.1982,0;2.7057,.2255,0;2.5696,-.383,0;2.1356,1.4748,0;2.5276,.9895,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;-.452,.2137,0;-.9935,3.2474,0;-.2138,3.8734,0;-.9167,3.9503,0;2.5175,-1.4648,0;2.2857,-2.1328,0;1.6176,-1.9009,0;-3.7095,-5.1197,0;-4.6366,-5.4946,0;-3.9856,-5.7707,0;-1.4241,-4.2022,0;-.4959,-3.83,0;-.7739,-4.4802,0;-.3674,2.4676,0;.4123,3.0937,0;-5.0431,-4.3107,0;-.8976,-1.839,0;1.4277,1.8087,0;
Duplicates	DB09207_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09207_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09207_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09207_p7.sdf