CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12565_p7 (10335)

Formula C₂₁H₂₄N₃O₅

MW 398.44

InChIKey MAUCONCHVWBMHK-IRENRSFMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 1.7869

PSA 105.24

MR 107.683

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.24107

PM7_Total_Energy_ev -4929.65166

PM7_Electronic_Energy_ev -39973.03551

PM7_Dipole_Debye 16.44545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.984

PM7_LUMO_Energy_ev -4.38

PM7_COSMO_Area_square_ang 411.84

PM7_COSMO_Volue_cubic_ang 475.68

PM7_Electron_Affinity_ev 4.38

PM7_Ionization_Energy_ev 10.984

PM7_Energy_Gap_ev 6.604

PM7_Global_Hardness_ev 3.302

PM7_Global_Softness_ev 0.30284675953967294

PM7_Chemical_Potential_ev -7.682

PM7_Electronigativity_ev 7.682

PM7_Back_Donation_Energy_ev -0.8255

PM7_Electrophilicity_ev 8.935966686856451

OPENEYE_Name [2-[2-[4-(hydroxycarbamoyl)phenoxy]ethylcarbamoyl]benzofuran-3-yl]methyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(c(o2)C(=O)NCCOc3ccc(cc3)C(=O)NO)C[NH+](C)C

Canonical_SMILES ONC(=O)c1ccc(cc1)OCCNC(=O)c1oc2c(c1C[NH+](C)C)cccc2

InChI 1/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)/p+1/fC21H24N3O5/h22-24H/q+1

InChI_3D 1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)/p+1

AuxInfo 1/1/N:17,18,1,2,3,6,4,5,7,8,20,21,19,10,13,9,11,12,14,15,16,23,22,24,25,26,28,29,27/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;s7d8;d11;s10;s14;;;s11;;s20;s15;s16s20;s17s18s19;d15;d16;s12s14;s22;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s28;s24;/rC:;0,1.0058,0;.868,-.4978,0;8.2911,-1.2414,0;9.7936,-.3738,0;.868,1.5138,0;7.7884,-.3709,0;9.2909,.4967,0;1.736,-.0012,0;9.2911,-1.2384,0;2.6938,-.3125,0;1.736,1.0058,0;8.2858,.5026,0;3.2858,.5023,0;9.7911,-2.1044,0;4.2858,.5024,0;4.2628,-1.9057,0;3.6207,-3.1657,0;3.0028,-1.2636,0;5.7857,1.3685,0;6.7857,1.3685,0;10.7911,-2.1043,0;4.7857,1.3684,0;3.3117,-2.2146,0;9.2912,-2.9705,0;4.7858,-.3636,0;2.6938,1.3169,0;11.2912,-2.9703,0;7.7857,1.3686,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.0417,-1.6748,0;10.2936,-.3745,0;.868,2.0138,0;7.2884,-.3724,0;9.5422,.929,0;4.1083,-1.4301,0;4.4173,-2.3812,0;4.7383,-1.7512,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.7858,.8685,0;5.7857,1.8685,0;6.7857,1.8685,0;6.7858,.8685,0;11.0411,-1.6713,0;4.5357,1.8014,0;11.7912,-2.9703,0;2.8362,-2.3691,0;

Duplicates DB12565_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12565_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12565_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12565_p7.sdf

Formula	C₂₁H₂₄N₃O₅
MW	398.44
InChIKey	MAUCONCHVWBMHK-IRENRSFMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	1.7869
PSA	105.24
MR	107.683
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.24107
PM7_Total_Energy_ev	-4929.65166
PM7_Electronic_Energy_ev	-39973.03551
PM7_Dipole_Debye	16.44545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.984
PM7_LUMO_Energy_ev	-4.38
PM7_COSMO_Area_square_ang	411.84
PM7_COSMO_Volue_cubic_ang	475.68
PM7_Electron_Affinity_ev	4.38
PM7_Ionization_Energy_ev	10.984
PM7_Energy_Gap_ev	6.604
PM7_Global_Hardness_ev	3.302
PM7_Global_Softness_ev	0.30284675953967294
PM7_Chemical_Potential_ev	-7.682
PM7_Electronigativity_ev	7.682
PM7_Back_Donation_Energy_ev	-0.8255
PM7_Electrophilicity_ev	8.935966686856451
OPENEYE_Name	[2-[2-[4-(hydroxycarbamoyl)phenoxy]ethylcarbamoyl]benzofuran-3-yl]methyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(c(o2)C(=O)NCCOc3ccc(cc3)C(=O)NO)C[NH+](C)C
Canonical_SMILES	ONC(=O)c1ccc(cc1)OCCNC(=O)c1oc2c(c1C[NH+](C)C)cccc2
InChI	1/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)/p+1/fC21H24N3O5/h22-24H/q+1
InChI_3D	1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)/p+1
AuxInfo	1/1/N:17,18,1,2,3,6,4,5,7,8,20,21,19,10,13,9,11,12,14,15,16,23,22,24,25,26,28,29,27/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s9;d6s9;s7d8;d11;s10;s14;;;s11;;s20;s15;s16s20;s17s18s19;d15;d16;s12s14;s22;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s28;s24;/rC:;0,1.0058,0;.868,-.4978,0;8.2911,-1.2414,0;9.7936,-.3738,0;.868,1.5138,0;7.7884,-.3709,0;9.2909,.4967,0;1.736,-.0012,0;9.2911,-1.2384,0;2.6938,-.3125,0;1.736,1.0058,0;8.2858,.5026,0;3.2858,.5023,0;9.7911,-2.1044,0;4.2858,.5024,0;4.2628,-1.9057,0;3.6207,-3.1657,0;3.0028,-1.2636,0;5.7857,1.3685,0;6.7857,1.3685,0;10.7911,-2.1043,0;4.7857,1.3684,0;3.3117,-2.2146,0;9.2912,-2.9705,0;4.7858,-.3636,0;2.6938,1.3169,0;11.2912,-2.9703,0;7.7857,1.3686,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;8.0417,-1.6748,0;10.2936,-.3745,0;.868,2.0138,0;7.2884,-.3724,0;9.5422,.929,0;4.1083,-1.4301,0;4.4173,-2.3812,0;4.7383,-1.7512,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.7858,.8685,0;5.7857,1.8685,0;6.7857,1.8685,0;6.7858,.8685,0;11.0411,-1.6713,0;4.5357,1.8014,0;11.7912,-2.9703,0;2.8362,-2.3691,0;
Duplicates	DB12565_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12565_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12565_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12565_p7.sdf