CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15638_p0 (12551)

Formula C₂₃H₂₄N₄O₄

MW 420.47

InChIKey AEXFXNFMSAAELR-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.44758

PSA 109.29

MR 119.032

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.39834

PM7_Total_Energy_ev -5073.60637

PM7_Electronic_Energy_ev -42591.22263

PM7_Dipole_Debye 4.89274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 430.99

PM7_COSMO_Volue_cubic_ang 501.66

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 2.8754106950269622

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

SMILES C(#N)C(Cc1ccc(cc1)c2ccc3c(c2)n(c(=O)o3)C)NC(=O)C4CNCCCO4

Canonical_SMILES N#C[C@H](Cc1ccc(cc1)c1ccc2c(c1)n(C)c(=O)o2)NC(=O)[C@@H]1CNCCCO1

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)/f/h26H

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)/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:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-8.1697,-3.6873,0;-8.317,-4.6798,0;-6.6321,-5.3459,0;-7.2985,-3.1902,0;-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;-7.6357,-5.4198,0;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,-3.5591,0;-.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;-8.3159,-3.2091,0;-8.6683,-3.7246,0;-8.7824,-4.4972,0;-8.5994,-5.0924,0;-6.7071,-5.8403,0;-6.1668,-5.5289,0;-7.0159,-2.7777,0;-7.6373,-2.8224,0;-5.7243,-4.8803,0;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;-7.8196,-5.8848,0;-5.6342,-2.7633,0;

Duplicates DB15638_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15638_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15638_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15638_p0.sdf

Formula	C₂₃H₂₄N₄O₄
MW	420.47
InChIKey	AEXFXNFMSAAELR-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.44758
PSA	109.29
MR	119.032
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.39834
PM7_Total_Energy_ev	-5073.60637
PM7_Electronic_Energy_ev	-42591.22263
PM7_Dipole_Debye	4.89274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	430.99
PM7_COSMO_Volue_cubic_ang	501.66
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	2.8754106950269622
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILES	C(#N)C(Cc1ccc(cc1)c2ccc3c(c2)n(c(=O)o3)C)NC(=O)C4CNCCCO4
Canonical_SMILES	N#C[C@H](Cc1ccc(cc1)c1ccc2c(c1)n(C)c(=O)o2)NC(=O)[C@@H]1CNCCCO1
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)/f/h26H
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)/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:55cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-8.1697,-3.6873,0;-8.317,-4.6798,0;-6.6321,-5.3459,0;-7.2985,-3.1902,0;-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;-7.6357,-5.4198,0;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,-3.5591,0;-.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;-8.3159,-3.2091,0;-8.6683,-3.7246,0;-8.7824,-4.4972,0;-8.5994,-5.0924,0;-6.7071,-5.8403,0;-6.1668,-5.5289,0;-7.0159,-2.7777,0;-7.6373,-2.8224,0;-5.7243,-4.8803,0;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;-7.8196,-5.8848,0;-5.6342,-2.7633,0;
Duplicates	DB15638_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15638_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15638_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15638_p0.sdf