CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09080_p7 (8731)

Formula C₂₁H₂₇N₂O₅

MW 387.45

InChIKey COUYJEVMBVSIHV-SRMULBKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.4878

PSA 104.63

MR 110.523

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.6729

PM7_Total_Energy_ev -4786.54119

PM7_Electronic_Energy_ev -39941.35306

PM7_Dipole_Debye 8.92726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.36

PM7_LUMO_Energy_ev -3.667

PM7_COSMO_Area_square_ang 399.69

PM7_COSMO_Volue_cubic_ang 471.16

PM7_Electron_Affinity_ev 3.667

PM7_Ionization_Energy_ev 11.36

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -7.5135

PM7_Electronigativity_ev 7.5135

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 7.338188255557

OPENEYE_Name [(2~{R})-2-hydroxy-2-(6-hydroxy-3-oxo-4~{H}-1,4-benzoxazin-8-yl)ethyl]-[2-(4-methoxyphenyl)-1,1-dimethyl-ethyl]ammonium

SMILES c1cc(ccc1CC(C)(C)[NH2+]CC(c2cc(cc3c2OCC(=O)N3)O)O)OC

Canonical_SMILES COc1ccc(cc1)CC([NH2+]C[C@@H](c1cc(O)cc2c1OCC(=O)N2)O)(C)C

InChI 1/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/p+1/fC21H27N2O5/h22-23H/q+1

InChI_3D 1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/p+1/t18-/m0/s1

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,6,18,19,14,7,12,11,8,9,20,13,10,21,23,22,26,27,24,28,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s8d9;s3d4;s5d6;;s13;;;;s7;;s8s19;s15s16s18;s9s13;s19s21;d13;s10s14;s12;s20;s11s17;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s22;s23;s26;s27;s23;/rC:-.2646,6.011,0;-1.9996,6.011,0;-.2646,7.0162,0;-1.9996,7.0162,0;0,1.0056,0;.8679,-.4977,0;-1.1321,5.5135,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;-1.1321,7.5239,0;;3.4748,.0023,0;3.4735,1.0079,0;-2.1321,3.5135,0;-1.1321,2.5135,0;-1.9981,9.0239,0;-1.1321,4.5135,0;.8679,3.5135,0;.8679,2.5135,0;-1.1321,3.5135,0;2.6038,-.4989,0;-.1321,3.5135,0;4.3408,-.4978,0;2.6012,1.5123,0;-.8653,-.5013,0;1.8679,2.5135,0;-1.1321,8.5239,0;.168,5.7604,0;-2.4323,5.7604,0;.1691,7.2649,0;-2.4333,7.2649,0;-.4337,1.2543,0;.8677,-.9977,0;3.6445,1.4777,0;3.966,.9214,0;-2.1321,3.0135,0;-2.1321,4.0135,0;-2.6321,3.5135,0;-.6321,2.5135,0;-1.6321,2.5135,0;-1.1321,2.0135,0;-1.7481,9.4569,0;-2.2481,8.5909,0;-2.4311,9.2739,0;-1.6321,4.5135,0;-.6321,4.5135,0;.8679,4.0135,0;1.3679,3.5135,0;.3679,2.5135,0;2.6038,-.9989,0;-.1321,4.0135,0;-.8646,-1.0013,0;2.1179,2.9465,0;-.1321,3.0135,0;

Duplicates DB09080_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09080_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09080_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09080_p7.sdf

Formula	C₂₁H₂₇N₂O₅
MW	387.45
InChIKey	COUYJEVMBVSIHV-SRMULBKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.4878
PSA	104.63
MR	110.523
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.6729
PM7_Total_Energy_ev	-4786.54119
PM7_Electronic_Energy_ev	-39941.35306
PM7_Dipole_Debye	8.92726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.36
PM7_LUMO_Energy_ev	-3.667
PM7_COSMO_Area_square_ang	399.69
PM7_COSMO_Volue_cubic_ang	471.16
PM7_Electron_Affinity_ev	3.667
PM7_Ionization_Energy_ev	11.36
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-7.5135
PM7_Electronigativity_ev	7.5135
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	7.338188255557
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(6-hydroxy-3-oxo-4~{H}-1,4-benzoxazin-8-yl)ethyl]-[2-(4-methoxyphenyl)-1,1-dimethyl-ethyl]ammonium
SMILES	c1cc(ccc1CC(C)(C)[NH2+]CC(c2cc(cc3c2OCC(=O)N3)O)O)OC
Canonical_SMILES	COc1ccc(cc1)CC([NH2+]C[C@@H](c1cc(O)cc2c1OCC(=O)N2)O)(C)C
InChI	1/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/p+1/fC21H27N2O5/h22-23H/q+1
InChI_3D	1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/p+1/t18-/m0/s1
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,6,18,19,14,7,12,11,8,9,20,13,10,21,23,22,26,27,24,28,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s8d9;s3d4;s5d6;;s13;;;;s7;;s8s19;s15s16s18;s9s13;s19s21;d13;s10s14;s12;s20;s11s17;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s22;s23;s26;s27;s23;/rC:-.2646,6.011,0;-1.9996,6.011,0;-.2646,7.0162,0;-1.9996,7.0162,0;0,1.0056,0;.8679,-.4977,0;-1.1321,5.5135,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;-1.1321,7.5239,0;;3.4748,.0023,0;3.4735,1.0079,0;-2.1321,3.5135,0;-1.1321,2.5135,0;-1.9981,9.0239,0;-1.1321,4.5135,0;.8679,3.5135,0;.8679,2.5135,0;-1.1321,3.5135,0;2.6038,-.4989,0;-.1321,3.5135,0;4.3408,-.4978,0;2.6012,1.5123,0;-.8653,-.5013,0;1.8679,2.5135,0;-1.1321,8.5239,0;.168,5.7604,0;-2.4323,5.7604,0;.1691,7.2649,0;-2.4333,7.2649,0;-.4337,1.2543,0;.8677,-.9977,0;3.6445,1.4777,0;3.966,.9214,0;-2.1321,3.0135,0;-2.1321,4.0135,0;-2.6321,3.5135,0;-.6321,2.5135,0;-1.6321,2.5135,0;-1.1321,2.0135,0;-1.7481,9.4569,0;-2.2481,8.5909,0;-2.4311,9.2739,0;-1.6321,4.5135,0;-.6321,4.5135,0;.8679,4.0135,0;1.3679,3.5135,0;.3679,2.5135,0;2.6038,-.9989,0;-.1321,4.0135,0;-.8646,-1.0013,0;2.1179,2.9465,0;-.1321,3.0135,0;
Duplicates	DB09080_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09080_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09080_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09080_p7.sdf