CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07147 (6527)

Formula C₂₄H₂₄N₂O₅

MW 420.46

InChIKey HJWMYFBKJRVWJY-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 10

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 2.66

logP 3.7403

PSA 97.75

MR 114.138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.64622

PM7_Total_Energy_ev -5117.9156

PM7_Electronic_Energy_ev -41832.08133

PM7_Dipole_Debye 3.23042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -1.056

PM7_COSMO_Area_square_ang 435.85

PM7_COSMO_Volue_cubic_ang 502.74

PM7_Electron_Affinity_ev 1.056

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 3.186092462311558

OPENEYE_Name methyl (1~{R},2~{S})-2-(hydroxycarbamoyl)-1-[[4-[(2-methyl-4-quinolyl)methoxy]phenyl]methyl]cyclopropanecarboxylate

SMILES c1ccc2c(c1)c(cc(n2)C)COc3ccc(cc3)CC4(CC4C(=O)NO)C(=O)OC

Canonical_SMILES COC(=O)[C@@]1(Cc2ccc(cc2)OCc2cc(C)nc3c2cccc3)C[C@@H]1C(=O)NO

InChI 1/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/t20-,24+/m1/s1

AuxInfo 1/1/N:21,22,1,2,3,6,4,5,7,8,9,23,18,24,15,11,12,14,10,19,13,16,17,20,25,26,27,28,29,31,30/E:(7,8)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s9;;;;s16s18;s17s18s19;s15;;s11s20;s12;s13d15;s16;d16;d17;s26;s14s24;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s29;/rC:;0,1.0089,0;.8707,-.4993,0;5.1999,-3.025,0;4.324,-4.5227,0;.8707,1.5185,0;4.3322,-2.5175,0;3.4563,-4.0152,0;3.4805,-.0073,0;1.7371,0,0;5.1914,-4.025,0;2.6039,-.5053,0;1.7414,1.0089,0;3.456,-3.0101,0;3.4848,1.0014,0;9.0829,-4.1547,0;7.2187,-6.3513,0;8.5512,-5.5913,0;8.2141,-4.6498,0;7.5653,-5.4132,0;4.3535,1.4968,0;5.8865,-7.4581,0;6.0546,-4.5298,0;2.5983,-1.5053,0;2.6125,1.5125,0;9.0885,-3.1547,0;9.9461,-4.6595,0;7.8578,-7.1204,0;9.9573,-2.6595,0;2.5927,-2.5053,0;6.2331,-6.5201,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;5.6346,-2.778,0;4.322,-5.0227,0;.8707,2.0185,0;4.3364,-2.0176,0;3.0226,-4.2641,0;3.9121,-.2597,0;9.044,-5.5068,0;8.549,-6.0913,0;7.895,-4.2649,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;5.4175,-7.2849,0;6.3555,-7.6314,0;5.7132,-7.9272,0;5.8022,-4.9614,0;6.307,-4.0982,0;2.0983,-1.5025,0;3.0983,-1.5081,0;8.6568,-2.9023,0;9.96,-2.1595,0;

Duplicates DB07147

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07147.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07147.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07147.sdf

Formula	C₂₄H₂₄N₂O₅
MW	420.46
InChIKey	HJWMYFBKJRVWJY-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	10
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	2.66
logP	3.7403
PSA	97.75
MR	114.138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.64622
PM7_Total_Energy_ev	-5117.9156
PM7_Electronic_Energy_ev	-41832.08133
PM7_Dipole_Debye	3.23042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-1.056
PM7_COSMO_Area_square_ang	435.85
PM7_COSMO_Volue_cubic_ang	502.74
PM7_Electron_Affinity_ev	1.056
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	3.186092462311558
OPENEYE_Name	methyl (1~{R},2~{S})-2-(hydroxycarbamoyl)-1-[[4-[(2-methyl-4-quinolyl)methoxy]phenyl]methyl]cyclopropanecarboxylate
SMILES	c1ccc2c(c1)c(cc(n2)C)COc3ccc(cc3)CC4(CC4C(=O)NO)C(=O)OC
Canonical_SMILES	COC(=O)[C@@]1(Cc2ccc(cc2)OCc2cc(C)nc3c2cccc3)C[C@@H]1C(=O)NO
InChI	1/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/t20-,24+/m1/s1
AuxInfo	1/1/N:21,22,1,2,3,6,4,5,7,8,9,23,18,24,15,11,12,14,10,19,13,16,17,20,25,26,27,28,29,31,30/E:(7,8)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s9;;;;s16s18;s17s18s19;s15;;s11s20;s12;s13d15;s16;d16;d17;s26;s14s24;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s29;/rC:;0,1.0089,0;.8707,-.4993,0;5.1999,-3.025,0;4.324,-4.5227,0;.8707,1.5185,0;4.3322,-2.5175,0;3.4563,-4.0152,0;3.4805,-.0073,0;1.7371,0,0;5.1914,-4.025,0;2.6039,-.5053,0;1.7414,1.0089,0;3.456,-3.0101,0;3.4848,1.0014,0;9.0829,-4.1547,0;7.2187,-6.3513,0;8.5512,-5.5913,0;8.2141,-4.6498,0;7.5653,-5.4132,0;4.3535,1.4968,0;5.8865,-7.4581,0;6.0546,-4.5298,0;2.5983,-1.5053,0;2.6125,1.5125,0;9.0885,-3.1547,0;9.9461,-4.6595,0;7.8578,-7.1204,0;9.9573,-2.6595,0;2.5927,-2.5053,0;6.2331,-6.5201,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;5.6346,-2.778,0;4.322,-5.0227,0;.8707,2.0185,0;4.3364,-2.0176,0;3.0226,-4.2641,0;3.9121,-.2597,0;9.044,-5.5068,0;8.549,-6.0913,0;7.895,-4.2649,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;5.4175,-7.2849,0;6.3555,-7.6314,0;5.7132,-7.9272,0;5.8022,-4.9614,0;6.307,-4.0982,0;2.0983,-1.5025,0;3.0983,-1.5081,0;8.6568,-2.9023,0;9.96,-2.1595,0;
Duplicates	DB07147
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07147.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07147.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07147.sdf