CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07272_p7 (6684)

Formula C₁₈H₂₀BrN₄O₄

MW 436.28

InChIKey GKODDLYLEKSDJL-NLWDSAHDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 2.96838

PSA 120.74

MR 105.034

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.20546

PM7_Total_Energy_ev -4621.66564

PM7_Electronic_Energy_ev -36269.29099

PM7_Dipole_Debye 11.54355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.678

PM7_LUMO_Energy_ev -4.928

PM7_COSMO_Area_square_ang 407.31

PM7_COSMO_Volue_cubic_ang 455.83

PM7_Electron_Affinity_ev 4.928

PM7_Ionization_Energy_ev 11.678

PM7_Energy_Gap_ev 6.75

PM7_Global_Hardness_ev 3.375

PM7_Global_Softness_ev 0.2962962962962963

PM7_Chemical_Potential_ev -8.303

PM7_Electronigativity_ev 8.303

PM7_Back_Donation_Energy_ev -0.84375

PM7_Electrophilicity_ev 10.213305037037037

OPENEYE_Name ~{N}-(4-amino-5-cyano-6-ethoxy-pyridin-1-ium-2-yl)-2-(4-bromo-2,5-dimethoxy-phenyl)acetamide

SMILES C(#N)c1c(cc([nH+]c1OCC)NC(=O)Cc2cc(c(cc2OC)Br)OC)N

Canonical_SMILES CCOc1[nH+]c(NC(=O)Cc2cc(OC)c(cc2OC)Br)cc(c1C#N)N

InChI 1/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)/p+1/fC18H20BrN4O4/h22-23H,21H2/q+1

InChI_3D 1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)/p+1

AuxInfo 1/1/N:14,16,15,18,2,17,4,3,1,6,5,10,7,9,8,11,13,12,27,19,21,22,20,23,25,24,26/F:m/rA:47nCCCCCCCCCCCCCCCCCCNN+NNOOOOBrHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2;d3s5;s2;d4s6;s4d8;s3;d5;;;;;s6s13;s14;t1;d11s12;s7;s11s13;d13;s8s15;s9s16;s12s18;s10;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s21;s22;s20;/rC:1.7328,-.0038,0;-5.8483,2.3605,0;-.8675,.4975,0;-5.8572,4.3656,0;.8675,.4975,0;-4.9852,2.8656,0;;-6.7203,2.8605,0;-4.9852,3.8656,0;-6.7292,3.8656,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;2.7379,2.9972,0;-8.4523,2.8503,0;-4.1214,5.3669,0;-3.467,1.995,0;1.7379,3.0001,0;2.5981,-.505,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;-2.5966,.4976,0;-7.5833,2.3554,0;-4.1199,4.3669,0;1.735,2.0001,0;-7.5967,4.3631,0;-5.8461,1.8605,0;-1.3001,.2469,0;-5.8572,4.8656,0;2.7365,2.4972,0;2.7394,3.4972,0;3.2379,2.9957,0;-8.2049,3.2848,0;-8.6997,2.4158,0;-8.8868,3.0977,0;-4.6214,5.3661,0;-3.6214,5.3676,0;-4.1222,5.8669,0;-3.2183,2.4288,0;-3.7158,1.5613,0;1.7394,3.5001,0;1.2379,3.0016,0;.433,-1.25,0;-.433,-1.25,0;-1.7365,2.5001,0;0,2.5104,0;

Duplicates DB07272_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07272_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07272_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07272_p7.sdf

Formula	C₁₈H₂₀BrN₄O₄
MW	436.28
InChIKey	GKODDLYLEKSDJL-NLWDSAHDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	2.96838
PSA	120.74
MR	105.034
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.20546
PM7_Total_Energy_ev	-4621.66564
PM7_Electronic_Energy_ev	-36269.29099
PM7_Dipole_Debye	11.54355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.678
PM7_LUMO_Energy_ev	-4.928
PM7_COSMO_Area_square_ang	407.31
PM7_COSMO_Volue_cubic_ang	455.83
PM7_Electron_Affinity_ev	4.928
PM7_Ionization_Energy_ev	11.678
PM7_Energy_Gap_ev	6.75
PM7_Global_Hardness_ev	3.375
PM7_Global_Softness_ev	0.2962962962962963
PM7_Chemical_Potential_ev	-8.303
PM7_Electronigativity_ev	8.303
PM7_Back_Donation_Energy_ev	-0.84375
PM7_Electrophilicity_ev	10.213305037037037
OPENEYE_Name	~{N}-(4-amino-5-cyano-6-ethoxy-pyridin-1-ium-2-yl)-2-(4-bromo-2,5-dimethoxy-phenyl)acetamide
SMILES	C(#N)c1c(cc([nH+]c1OCC)NC(=O)Cc2cc(c(cc2OC)Br)OC)N
Canonical_SMILES	CCOc1[nH+]c(NC(=O)Cc2cc(OC)c(cc2OC)Br)cc(c1C#N)N
InChI	1/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)/p+1/fC18H20BrN4O4/h22-23H,21H2/q+1
InChI_3D	1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)/p+1
AuxInfo	1/1/N:14,16,15,18,2,17,4,3,1,6,5,10,7,9,8,11,13,12,27,19,21,22,20,23,25,24,26/F:m/rA:47nCCCCCCCCCCCCCCCCCCNN+NNOOOOBrHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;d2;d3s5;s2;d4s6;s4d8;s3;d5;;;;;s6s13;s14;t1;d11s12;s7;s11s13;d13;s8s15;s9s16;s12s18;s10;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;s21;s22;s20;/rC:1.7328,-.0038,0;-5.8483,2.3605,0;-.8675,.4975,0;-5.8572,4.3656,0;.8675,.4975,0;-4.9852,2.8656,0;;-6.7203,2.8605,0;-4.9852,3.8656,0;-6.7292,3.8656,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;2.7379,2.9972,0;-8.4523,2.8503,0;-4.1214,5.3669,0;-3.467,1.995,0;1.7379,3.0001,0;2.5981,-.505,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;-2.5966,.4976,0;-7.5833,2.3554,0;-4.1199,4.3669,0;1.735,2.0001,0;-7.5967,4.3631,0;-5.8461,1.8605,0;-1.3001,.2469,0;-5.8572,4.8656,0;2.7365,2.4972,0;2.7394,3.4972,0;3.2379,2.9957,0;-8.2049,3.2848,0;-8.6997,2.4158,0;-8.8868,3.0977,0;-4.6214,5.3661,0;-3.6214,5.3676,0;-4.1222,5.8669,0;-3.2183,2.4288,0;-3.7158,1.5613,0;1.7394,3.5001,0;1.2379,3.0016,0;.433,-1.25,0;-.433,-1.25,0;-1.7365,2.5001,0;0,2.5104,0;
Duplicates	DB07272_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07272_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07272_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07272_p7.sdf