CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07145 (6525)

Formula C₂₅H₂₇N₃O₄

MW 433.51

InChIKey YDMIPBHQKFOFQW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.8349

PSA 91.76

MR 124.814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.62725

PM7_Total_Energy_ev -5173.37341

PM7_Electronic_Energy_ev -45386.58157

PM7_Dipole_Debye 6.36036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 440.55

PM7_COSMO_Volue_cubic_ang 518.74

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 3.2072214053309973

OPENEYE_Name (2~{R})-2-[(3~{S})-3-methyl-3-[4-[(2-methyl-4-quinolyl)methoxy]phenyl]-2-oxo-pyrrolidin-1-yl]propanehydroxamic acid

SMILES c1ccc2c(c1)c(cc(n2)C)COc3ccc(cc3)C4(C(=O)N(CC4)C(C(=O)NO)C)C

Canonical_SMILES ONC(=O)[C@H](N1CC[C@@](C1=O)(C)c1ccc(cc1)OCc1cc(C)nc2c1cccc2)C

InChI 1/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/f/h27H

InChI_3D 1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1

AuxInfo 1/1/N:21,23,22,1,2,3,6,4,5,7,8,18,19,9,24,15,25,12,11,14,10,13,17,16,20,26,28,27,30,29,31,32/E:(8,9)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s9;;;;s18;s11s16s18;s15;s20;;s12;s17s23;s13d15;s16s19s25;s17;d16;d17;s28;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s28;s31;/rC:;0,1.0089,0;.8707,-.4993,0;.8391,-4.5032,0;-.02,-2.9959,0;.8707,1.5185,0;1.7124,-4.0055,0;.8533,-2.4981,0;3.4805,-.0073,0;1.7371,0,0;-.0227,-3.9959,0;2.6039,-.5053,0;1.7414,1.0089,0;1.724,-3.0004,0;3.4848,1.0014,0;-1.8437,-4.7964,0;-4.0912,-7.3954,0;-.3081,-5.3051,0;-.9,-6.113,0;-.8915,-4.4911,0;4.3535,1.4968,0;-1.2939,-3.5756,0;-3.8588,-6.0004,0;2.5983,-1.5053,0;-3.2775,-6.8141,0;2.6125,1.5125,0;-1.8536,-5.7968,0;-3.9946,-8.3907,0;-2.6486,-4.2031,0;-5.0014,-6.9814,0;-4.8083,-8.972,0;2.5927,-2.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8356,-5.0032,0;-.452,-2.7441,0;.8707,2.0185,0;2.1433,-4.2592,0;.8546,-1.9981,0;3.9121,-.2597,0;.0619,-5.6414,0;.0654,-4.9726,0;-1.1059,-6.5687,0;-.4682,-6.365,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-.8362,-3.3744,0;-1.7516,-3.7768,0;-1.4951,-3.1179,0;-3.452,-5.7097,0;-4.2656,-6.291,0;-4.1495,-5.5935,0;3.0983,-1.5081,0;2.0983,-1.5025,0;-2.9868,-7.2209,0;-3.5394,-8.5977,0;-4.76,-9.4697,0;

Duplicates DB07145

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07145.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07145.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07145.sdf

Formula	C₂₅H₂₇N₃O₄
MW	433.51
InChIKey	YDMIPBHQKFOFQW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.8349
PSA	91.76
MR	124.814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.62725
PM7_Total_Energy_ev	-5173.37341
PM7_Electronic_Energy_ev	-45386.58157
PM7_Dipole_Debye	6.36036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	440.55
PM7_COSMO_Volue_cubic_ang	518.74
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	3.2072214053309973
OPENEYE_Name	(2~{R})-2-[(3~{S})-3-methyl-3-[4-[(2-methyl-4-quinolyl)methoxy]phenyl]-2-oxo-pyrrolidin-1-yl]propanehydroxamic acid
SMILES	c1ccc2c(c1)c(cc(n2)C)COc3ccc(cc3)C4(C(=O)N(CC4)C(C(=O)NO)C)C
Canonical_SMILES	ONC(=O)[C@H](N1CC[C@@](C1=O)(C)c1ccc(cc1)OCc1cc(C)nc2c1cccc2)C
InChI	1/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/f/h27H
InChI_3D	1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1
AuxInfo	1/1/N:21,23,22,1,2,3,6,4,5,7,8,18,19,9,24,15,25,12,11,14,10,13,17,16,20,26,28,27,30,29,31,32/E:(8,9)(10,11)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s9;;;;s18;s11s16s18;s15;s20;;s12;s17s23;s13d15;s16s19s25;s17;d16;d17;s28;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s28;s31;/rC:;0,1.0089,0;.8707,-.4993,0;.8391,-4.5032,0;-.02,-2.9959,0;.8707,1.5185,0;1.7124,-4.0055,0;.8533,-2.4981,0;3.4805,-.0073,0;1.7371,0,0;-.0227,-3.9959,0;2.6039,-.5053,0;1.7414,1.0089,0;1.724,-3.0004,0;3.4848,1.0014,0;-1.8437,-4.7964,0;-4.0912,-7.3954,0;-.3081,-5.3051,0;-.9,-6.113,0;-.8915,-4.4911,0;4.3535,1.4968,0;-1.2939,-3.5756,0;-3.8588,-6.0004,0;2.5983,-1.5053,0;-3.2775,-6.8141,0;2.6125,1.5125,0;-1.8536,-5.7968,0;-3.9946,-8.3907,0;-2.6486,-4.2031,0;-5.0014,-6.9814,0;-4.8083,-8.972,0;2.5927,-2.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8356,-5.0032,0;-.452,-2.7441,0;.8707,2.0185,0;2.1433,-4.2592,0;.8546,-1.9981,0;3.9121,-.2597,0;.0619,-5.6414,0;.0654,-4.9726,0;-1.1059,-6.5687,0;-.4682,-6.365,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-.8362,-3.3744,0;-1.7516,-3.7768,0;-1.4951,-3.1179,0;-3.452,-5.7097,0;-4.2656,-6.291,0;-4.1495,-5.5935,0;3.0983,-1.5081,0;2.0983,-1.5025,0;-2.9868,-7.2209,0;-3.5394,-8.5977,0;-4.76,-9.4697,0;
Duplicates	DB07145
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07145.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07145.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07145.sdf