CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07536_p0 (6996)

Formula C₂₄H₂₇N₃O₅

MW 437.49

InChIKey FQYBTYFKOHPWQT-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 1.6229

PSA 111.13

MR 121.15

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.28154

PM7_Total_Energy_ev -5344.62591

PM7_Electronic_Energy_ev -42048.95261

PM7_Dipole_Debye 5.50631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 474.51

PM7_COSMO_Volue_cubic_ang 523.95

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 8.087

PM7_Global_Hardness_ev 4.0435

PM7_Global_Softness_ev 0.24731049833065413

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -1.010875

PM7_Electrophilicity_ev 3.1704009212316064

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

SMILES C(#Cc1ccc(cc1)CN2CCOCC2)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)CN1CCOCC1

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)/f/h25-26H

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)/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:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8675,-6.5079,0;.8675,-5.5079,0;1.735,-8.0054,0;0,-8.0054,0;0,-4.0104,0;1.735,-4.0104,0;1.735,-9.0106,0;0,-9.0106,0;0,-3.0052,0;1.735,-3.0052,0;.8675,-7.5079,0;.8675,-4.5079,0;.8675,-9.5183,0;.8675,-2.4975,0;.8675,-11.2683,0;3.0996,-12.1343,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.3316,-10.2683,0;.8675,-1.4975,0;2.5996,-11.2683,0;3.4656,-10.7683,0;.8675,-.4975,0;1.7335,-11.7683,0;2.5996,-13.0003,0;.0015,-11.7683,0;4.0996,-12.1343,0;.8675,1.5129,0;2.9656,-9.9023,0;3.0996,-13.8664,0;2.1677,-7.7548,0;-.4326,-7.7548,0;-.4326,-4.261,0;2.1677,-4.261,0;2.1688,-9.2593,0;-.4337,-9.2593,0;-.4337,-2.7565,0;2.1688,-2.7565,0;-.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;4.5816,-10.7013,0;4.0816,-9.8353,0;4.7646,-10.0183,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.3496,-10.8353,0;3.7156,-11.2013,0;1.7335,-12.2683,0;2.0996,-13.0003,0;3.2156,-9.4693,0;2.8496,-14.2994,0;

Duplicates DB07536_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07536_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07536_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07536_p0.sdf

Formula	C₂₄H₂₇N₃O₅
MW	437.49
InChIKey	FQYBTYFKOHPWQT-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	1.6229
PSA	111.13
MR	121.15
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.28154
PM7_Total_Energy_ev	-5344.62591
PM7_Electronic_Energy_ev	-42048.95261
PM7_Dipole_Debye	5.50631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	474.51
PM7_COSMO_Volue_cubic_ang	523.95
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	8.087
PM7_Global_Hardness_ev	4.0435
PM7_Global_Softness_ev	0.24731049833065413
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-1.010875
PM7_Electrophilicity_ev	3.1704009212316064
OPENEYE_Name	~{N}-[(1~{S},2~{R})-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-[2-[4-(morpholinomethyl)phenyl]ethynyl]benzamide
SMILES	C(#Cc1ccc(cc1)CN2CCOCC2)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)CN1CCOCC1
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)/f/h25-26H
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)/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:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8675,-6.5079,0;.8675,-5.5079,0;1.735,-8.0054,0;0,-8.0054,0;0,-4.0104,0;1.735,-4.0104,0;1.735,-9.0106,0;0,-9.0106,0;0,-3.0052,0;1.735,-3.0052,0;.8675,-7.5079,0;.8675,-4.5079,0;.8675,-9.5183,0;.8675,-2.4975,0;.8675,-11.2683,0;3.0996,-12.1343,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.3316,-10.2683,0;.8675,-1.4975,0;2.5996,-11.2683,0;3.4656,-10.7683,0;.8675,-.4975,0;1.7335,-11.7683,0;2.5996,-13.0003,0;.0015,-11.7683,0;4.0996,-12.1343,0;.8675,1.5129,0;2.9656,-9.9023,0;3.0996,-13.8664,0;2.1677,-7.7548,0;-.4326,-7.7548,0;-.4326,-4.261,0;2.1677,-4.261,0;2.1688,-9.2593,0;-.4337,-9.2593,0;-.4337,-2.7565,0;2.1688,-2.7565,0;-.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;4.5816,-10.7013,0;4.0816,-9.8353,0;4.7646,-10.0183,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.3496,-10.8353,0;3.7156,-11.2013,0;1.7335,-12.2683,0;2.0996,-13.0003,0;3.2156,-9.4693,0;2.8496,-14.2994,0;
Duplicates	DB07536_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07536_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07536_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07536_p0.sdf