CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07536_p7 (6997)

Formula C₂₄H₂₈N₃O₅

MW 438.5

InChIKey FQYBTYFKOHPWQT-HRYMVODPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 1.8371

PSA 112.33

MR 122.113

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.19164

PM7_Total_Energy_ev -5351.76831

PM7_Electronic_Energy_ev -42503.58905

PM7_Dipole_Debye 36.2011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.415

PM7_LUMO_Energy_ev -4.21

PM7_COSMO_Area_square_ang 475.53

PM7_COSMO_Volue_cubic_ang 528.22

PM7_Electron_Affinity_ev 4.21

PM7_Ionization_Energy_ev 10.415

PM7_Energy_Gap_ev 6.205

PM7_Global_Hardness_ev 3.1025

PM7_Global_Softness_ev 0.32232070910556004

PM7_Chemical_Potential_ev -7.3125

PM7_Electronigativity_ev 7.3125

PM7_Back_Donation_Energy_ev -0.775625

PM7_Electrophilicity_ev 8.617672240128929

OPENEYE_Name ~{N}-[(1~{S},2~{R})-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-[2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethynyl]benzamide

SMILES C(#Cc1ccc(cc1)C[NH+]2CCOCC2)c3ccc(cc3)C(=O)NC(C(=O)NO)C(C)O

Canonical_SMILES ONC(=O)[C@H]([C@H](O)C)NC(=O)c1ccc(cc1)C#Cc1ccc(cc1)C[NH+]1CCOCC1

InChI 1/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/p+1/fC24H28N3O5/h25-27H/q+1

InChI_3D 1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/p+1/t17-,22+/m1/s1

AuxInfo 1/1/N:21,2,1,5,6,9,10,3,4,7,8,17,18,19,20,22,24,12,11,14,13,23,15,16,26,27,25,31,28,29,32,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d3;s4;d5;s6;s1s3d4;s2s5d6;s7d8;s9d10;s13;;;;s17;s18;;s14;s16;s21s23;s17s18s22;s15s23;s16;d15;d16;s19s20;s24;s27;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s24;s26;s27;s31;s32;s25;/rC:5.208,-5.6805,0;4.5659,-4.9138,0;6.8345,-6.2716,0;5.5044,-7.3855,0;2.9394,-4.3227,0;4.2696,-3.2087,0;7.4799,-7.0422,0;6.1498,-8.1562,0;2.294,-3.552,0;3.6242,-2.4381,0;5.85,-6.4471,0;3.9239,-4.1471,0;7.1408,-7.9884,0;2.6331,-2.6058,0;7.7829,-8.7551,0;10.1765,-8.707,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;10.694,-10.8824,0;1.9911,-1.8392,0;9.4099,-9.3491,0;10.0519,-10.1157,0;.8675,-.4975,0;8.7678,-8.5824,0;10.0038,-7.7221,0;7.4399,-9.6945,0;11.1159,-9.05,0;.8675,1.5129,0;9.2853,-10.7578,0;10.7705,-7.08,0;7.0053,-5.8016,0;5.0118,-7.4712,0;2.7686,-4.7926,0;4.7622,-3.1231,0;7.9722,-6.9544,0;5.9769,-8.6253,0;1.8018,-3.6398,0;3.797,-1.9689,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;11.0773,-10.5614,0;10.3106,-11.2034,0;11.015,-11.2657,0;1.6077,-2.1602,0;2.3744,-1.5181,0;9.0265,-9.6701,0;10.4353,-9.7947,0;8.9393,-8.1127,0;9.5342,-7.5506,0;9.3716,-11.2503,0;10.6842,-6.5875,0;.5465,-.8808,0;

Duplicates DB07536_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07536_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07536_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07536_p7.sdf

Formula	C₂₄H₂₈N₃O₅
MW	438.5
InChIKey	FQYBTYFKOHPWQT-HRYMVODPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	1.8371
PSA	112.33
MR	122.113
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.19164
PM7_Total_Energy_ev	-5351.76831
PM7_Electronic_Energy_ev	-42503.58905
PM7_Dipole_Debye	36.2011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.415
PM7_LUMO_Energy_ev	-4.21
PM7_COSMO_Area_square_ang	475.53
PM7_COSMO_Volue_cubic_ang	528.22
PM7_Electron_Affinity_ev	4.21
PM7_Ionization_Energy_ev	10.415
PM7_Energy_Gap_ev	6.205
PM7_Global_Hardness_ev	3.1025
PM7_Global_Softness_ev	0.32232070910556004
PM7_Chemical_Potential_ev	-7.3125
PM7_Electronigativity_ev	7.3125
PM7_Back_Donation_Energy_ev	-0.775625
PM7_Electrophilicity_ev	8.617672240128929
OPENEYE_Name	~{N}-[(1~{S},2~{R})-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-[2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethynyl]benzamide
SMILES	C(#Cc1ccc(cc1)C[NH+]2CCOCC2)c3ccc(cc3)C(=O)NC(C(=O)NO)C(C)O
Canonical_SMILES	ONC(=O)[C@H]([C@H](O)C)NC(=O)c1ccc(cc1)C#Cc1ccc(cc1)C[NH+]1CCOCC1
InChI	1/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/p+1/fC24H28N3O5/h25-27H/q+1
InChI_3D	1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/p+1/t17-,22+/m1/s1
AuxInfo	1/1/N:21,2,1,5,6,9,10,3,4,7,8,17,18,19,20,22,24,12,11,14,13,23,15,16,26,27,25,31,28,29,32,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d3;s4;d5;s6;s1s3d4;s2s5d6;s7d8;s9d10;s13;;;;s17;s18;;s14;s16;s21s23;s17s18s22;s15s23;s16;d15;d16;s19s20;s24;s27;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s24;s26;s27;s31;s32;s25;/rC:5.208,-5.6805,0;4.5659,-4.9138,0;6.8345,-6.2716,0;5.5044,-7.3855,0;2.9394,-4.3227,0;4.2696,-3.2087,0;7.4799,-7.0422,0;6.1498,-8.1562,0;2.294,-3.552,0;3.6242,-2.4381,0;5.85,-6.4471,0;3.9239,-4.1471,0;7.1408,-7.9884,0;2.6331,-2.6058,0;7.7829,-8.7551,0;10.1765,-8.707,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;10.694,-10.8824,0;1.9911,-1.8392,0;9.4099,-9.3491,0;10.0519,-10.1157,0;.8675,-.4975,0;8.7678,-8.5824,0;10.0038,-7.7221,0;7.4399,-9.6945,0;11.1159,-9.05,0;.8675,1.5129,0;9.2853,-10.7578,0;10.7705,-7.08,0;7.0053,-5.8016,0;5.0118,-7.4712,0;2.7686,-4.7926,0;4.7622,-3.1231,0;7.9722,-6.9544,0;5.9769,-8.6253,0;1.8018,-3.6398,0;3.797,-1.9689,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;11.0773,-10.5614,0;10.3106,-11.2034,0;11.015,-11.2657,0;1.6077,-2.1602,0;2.3744,-1.5181,0;9.0265,-9.6701,0;10.4353,-9.7947,0;8.9393,-8.1127,0;9.5342,-7.5506,0;9.3716,-11.2503,0;10.6842,-6.5875,0;.5465,-.8808,0;
Duplicates	DB07536_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07536_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07536_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07536_p7.sdf