CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15638_p7 (12552)

Formula C₂₃H₂₅N₄O₄

MW 421.48

InChIKey AEXFXNFMSAAELR-VWTUIAFENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.66178

PSA 113.87

MR 119.995

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.41541

PM7_Total_Energy_ev -5080.52348

PM7_Electronic_Energy_ev -42906.10094

PM7_Dipole_Debye 26.26841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.594

PM7_LUMO_Energy_ev -4.137

PM7_COSMO_Area_square_ang 437.05

PM7_COSMO_Volue_cubic_ang 499.1

PM7_Electron_Affinity_ev 4.137

PM7_Ionization_Energy_ev 10.594

PM7_Energy_Gap_ev 6.457

PM7_Global_Hardness_ev 3.2285

PM7_Global_Softness_ev 0.30974136595942386

PM7_Chemical_Potential_ev -7.3655

PM7_Electronigativity_ev 7.3655

PM7_Back_Donation_Energy_ev -0.807125

PM7_Electrophilicity_ev 8.401825964070001

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepan-4-ium-2-carboxamide

SMILES C(#N)C(Cc1ccc(cc1)c2ccc3c(c2)n(c(=O)o3)C)NC(=O)C4C[NH2+]CCCO4

Canonical_SMILES N#C[C@H](Cc1ccc(cc1)c1ccc2c(c1)n(C)c(=O)o2)NC(=O)[C@@H]1C[NH2+]CCCO1

InChI 1/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/p+1/fC23H25N4O4/h25-26H/q+1

InChI_3D 1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/p+1/t18-,21-/m0/s1

AuxInfo 1/1/N:21,16,5,6,2,3,4,7,17,19,22,8,1,18,11,9,10,23,12,13,20,15,14,24,25,27,26,29,28,31,30/E:(3,4)(5,6)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s2d3;s4d8s9;s5d6;s8;s7d12;;;;s16;;s16;s15s18;;s11;s1s22;t1;s17s18;s12s14s21;s15s23;d14;d15;s13s14;s19s20;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s25;s27;s25;/rC:-3.8343,-3.3768,0;-.861,-1.5013,0;-1.7306,0,0;0,1.0058,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;.868,1.5138,0;.868,-.4978,0;-.8653,-.5013,0;;-2.6049,-1.509,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-5.1994,-4.0127,0;-8.1638,-3.6863,0;-8.3134,-4.6815,0;-6.6263,-5.345,0;-7.2913,-3.1834,0;-6.0647,-4.514,0;3.0028,-1.2636,0;-3.4702,-2.0102,0;-4.3355,-2.5115,0;-3.333,-4.2421,0;-7.6271,-5.4167,0;2.6938,-.3125,0;-5.2008,-3.0127,0;4.2858,.5024,0;-4.3326,-4.5115,0;2.6938,1.3169,0;-6.3616,-3.5518,0;-.4272,-1.75,0;-1.7306,.5,0;-.4337,1.2545,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;.868,2.0138,0;.8677,-.9978,0;-8.6624,-3.7237,0;-8.311,-3.2085,0;-8.5942,-5.0952,0;-8.7791,-4.4994,0;-6.1605,-5.5269,0;-6.7012,-5.8394,0;-7.6308,-2.8164,0;-7.0086,-2.771,0;-5.7236,-4.8795,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-3.2196,-2.4429,0;-3.7208,-1.5776,0;-4.5861,-2.0788,0;-7.4803,-5.8947,0;-5.6342,-2.7633,0;-8.0599,-5.6671,0;

Duplicates DB15638_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15638_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15638_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15638_p7.sdf

Formula	C₂₃H₂₅N₄O₄
MW	421.48
InChIKey	AEXFXNFMSAAELR-VWTUIAFENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.66178
PSA	113.87
MR	119.995
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.41541
PM7_Total_Energy_ev	-5080.52348
PM7_Electronic_Energy_ev	-42906.10094
PM7_Dipole_Debye	26.26841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.594
PM7_LUMO_Energy_ev	-4.137
PM7_COSMO_Area_square_ang	437.05
PM7_COSMO_Volue_cubic_ang	499.1
PM7_Electron_Affinity_ev	4.137
PM7_Ionization_Energy_ev	10.594
PM7_Energy_Gap_ev	6.457
PM7_Global_Hardness_ev	3.2285
PM7_Global_Softness_ev	0.30974136595942386
PM7_Chemical_Potential_ev	-7.3655
PM7_Electronigativity_ev	7.3655
PM7_Back_Donation_Energy_ev	-0.807125
PM7_Electrophilicity_ev	8.401825964070001
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepan-4-ium-2-carboxamide
SMILES	C(#N)C(Cc1ccc(cc1)c2ccc3c(c2)n(c(=O)o3)C)NC(=O)C4C[NH2+]CCCO4
Canonical_SMILES	N#C[C@H](Cc1ccc(cc1)c1ccc2c(c1)n(C)c(=O)o2)NC(=O)[C@@H]1C[NH2+]CCCO1
InChI	1/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/p+1/fC23H25N4O4/h25-26H/q+1
InChI_3D	1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/p+1/t18-,21-/m0/s1
AuxInfo	1/1/N:21,16,5,6,2,3,4,7,17,19,22,8,1,18,11,9,10,23,12,13,20,15,14,24,25,27,26,29,28,31,30/E:(3,4)(5,6)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s2d3;s4d8s9;s5d6;s8;s7d12;;;;s16;;s16;s15s18;;s11;s1s22;t1;s17s18;s12s14s21;s15s23;d14;d15;s13s14;s19s20;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s25;s27;s25;/rC:-3.8343,-3.3768,0;-.861,-1.5013,0;-1.7306,0,0;0,1.0058,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;.868,1.5138,0;.868,-.4978,0;-.8653,-.5013,0;;-2.6049,-1.509,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-5.1994,-4.0127,0;-8.1638,-3.6863,0;-8.3134,-4.6815,0;-6.6263,-5.345,0;-7.2913,-3.1834,0;-6.0647,-4.514,0;3.0028,-1.2636,0;-3.4702,-2.0102,0;-4.3355,-2.5115,0;-3.333,-4.2421,0;-7.6271,-5.4167,0;2.6938,-.3125,0;-5.2008,-3.0127,0;4.2858,.5024,0;-4.3326,-4.5115,0;2.6938,1.3169,0;-6.3616,-3.5518,0;-.4272,-1.75,0;-1.7306,.5,0;-.4337,1.2545,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;.868,2.0138,0;.8677,-.9978,0;-8.6624,-3.7237,0;-8.311,-3.2085,0;-8.5942,-5.0952,0;-8.7791,-4.4994,0;-6.1605,-5.5269,0;-6.7012,-5.8394,0;-7.6308,-2.8164,0;-7.0086,-2.771,0;-5.7236,-4.8795,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-3.2196,-2.4429,0;-3.7208,-1.5776,0;-4.5861,-2.0788,0;-7.4803,-5.8947,0;-5.6342,-2.7633,0;-8.0599,-5.6671,0;
Duplicates	DB15638_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15638_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15638_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15638_p7.sdf