CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11881_p7 (9605)

Formula C₂₇H₃₄N₃O₅

MW 480.58

InChIKey WLYWTGDTMWWNNG-DQOJWIIONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.8422

PSA 109.26

MR 139.433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.37065

PM7_Total_Energy_ev -5802.57417

PM7_Electronic_Energy_ev -56644.85218

PM7_Dipole_Debye 15.12784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.335

PM7_LUMO_Energy_ev -3.913

PM7_COSMO_Area_square_ang 464.68

PM7_COSMO_Volue_cubic_ang 603.07

PM7_Electron_Affinity_ev 3.913

PM7_Ionization_Energy_ev 11.335

PM7_Energy_Gap_ev 7.422

PM7_Global_Hardness_ev 3.711

PM7_Global_Softness_ev 0.2694691457828079

PM7_Chemical_Potential_ev -7.624

PM7_Electronigativity_ev 7.624

PM7_Back_Donation_Energy_ev -0.92775

PM7_Electrophilicity_ev 7.831497709512261

OPENEYE_Name 5-(5-~{tert}-butyl-2,4-dihydroxy-phenyl)-~{N}-ethyl-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazole-3-carboxamide

SMILES c1cc(ccc1c2c(onc2C(=O)NCC)c3cc(c(cc3O)O)C(C)(C)C)C[NH+]4CCOCC4

Canonical_SMILES CCNC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(c(cc1O)O)C(C)(C)C

InChI 1/C27H33N3O5/c1-5-28-26(33)24-23(18-8-6-17(7-9-18)16-30-10-12-34-13-11-30)25(35-29-24)19-14-20(27(2,3)4)22(32)15-21(19)31/h6-9,14-15,31-32H,5,10-13,16H2,1-4H3,(H,28,33)/p+1/fC27H34N3O5/h28,30H/q+1

InChI_3D 1S/C27H33N3O5/c1-5-28-26(33)24-23(18-8-6-17(7-9-18)16-30-10-12-34-13-11-30)25(35-29-24)19-14-20(27(2,3)4)22(32)15-21(19)31/h6-9,14-15,31-32H,5,10-13,16H2,1-4H3,(H,28,33)/p+1

AuxInfo 1/1/N:21,22,23,24,26,3,4,1,2,17,18,19,20,5,6,25,10,7,8,11,12,13,9,15,14,16,27,30,28,29,34,35,31,33,32/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s7;s3d4;s5;d6s8;s6d11;s8d9;s9;s15;;;s17;s18;;;;;s10;s21;s11s22s23s24;d15;s17s18s25;s16s26;d16;s14s28;s19s20;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s34;s35;s29;/rC:2.4579,-3.7477,0;3.788,-2.6337,0;1.8125,-2.977,0;3.1426,-1.8631,0;5.5356,-1.9053,0;7.5397,-1.9707,0;3.4424,-3.5721,0;6.0083,-2.7865,0;4.0844,-4.3388,0;2.1516,-2.0308,0;6.0676,-1.0524,0;7.0076,-2.8236,0;7.0724,-1.0808,0;5.0821,-4.2713,0;3.8425,-5.3106,0;2.2193,-5.9648,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.6543,-8.1876,0;4.3591,.0169,0;6.1215,.9624,0;4.7676,1.3709,0;1.5095,-1.2642,0;2.8668,-7.5713,0;5.2403,.4897,0;4.6907,-5.8431,0;.8675,-.4975,0;2.0793,-6.9549,0;1.4318,-5.3485,0;5.4603,-5.1974,0;.8675,1.5129,0;7.4765,-3.7069,0;7.6016,-.2324,0;2.2871,-4.2176,0;4.2806,-2.5481,0;1.3202,-3.0648,0;3.3155,-1.3939,0;5.0359,-1.8889,0;8.0393,-1.9893,0;-.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;3.3461,-8.5814,0;3.9624,-7.7939,0;4.048,-8.4958,0;4.5955,-.4237,0;4.1227,.4575,0;3.9185,-.2194,0;5.8851,1.403,0;6.3579,.5218,0;6.5621,1.1988,0;4.327,1.1345,0;4.5312,1.8115,0;5.2082,1.6072,0;1.1262,-1.5852,0;1.8929,-.9431,0;3.1749,-7.1775,0;2.5586,-7.965,0;1.6155,-7.1419,0;7.9762,-3.7247,0;8.1013,-.2494,0;.5465,-.8808,0;

Duplicates DB11881_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11881_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11881_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11881_p7.sdf

Formula	C₂₇H₃₄N₃O₅
MW	480.58
InChIKey	WLYWTGDTMWWNNG-DQOJWIIONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.8422
PSA	109.26
MR	139.433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.37065
PM7_Total_Energy_ev	-5802.57417
PM7_Electronic_Energy_ev	-56644.85218
PM7_Dipole_Debye	15.12784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.335
PM7_LUMO_Energy_ev	-3.913
PM7_COSMO_Area_square_ang	464.68
PM7_COSMO_Volue_cubic_ang	603.07
PM7_Electron_Affinity_ev	3.913
PM7_Ionization_Energy_ev	11.335
PM7_Energy_Gap_ev	7.422
PM7_Global_Hardness_ev	3.711
PM7_Global_Softness_ev	0.2694691457828079
PM7_Chemical_Potential_ev	-7.624
PM7_Electronigativity_ev	7.624
PM7_Back_Donation_Energy_ev	-0.92775
PM7_Electrophilicity_ev	7.831497709512261
OPENEYE_Name	5-(5-~{tert}-butyl-2,4-dihydroxy-phenyl)-~{N}-ethyl-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2c(onc2C(=O)NCC)c3cc(c(cc3O)O)C(C)(C)C)C[NH+]4CCOCC4
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(c(cc1O)O)C(C)(C)C
InChI	1/C27H33N3O5/c1-5-28-26(33)24-23(18-8-6-17(7-9-18)16-30-10-12-34-13-11-30)25(35-29-24)19-14-20(27(2,3)4)22(32)15-21(19)31/h6-9,14-15,31-32H,5,10-13,16H2,1-4H3,(H,28,33)/p+1/fC27H34N3O5/h28,30H/q+1
InChI_3D	1S/C27H33N3O5/c1-5-28-26(33)24-23(18-8-6-17(7-9-18)16-30-10-12-34-13-11-30)25(35-29-24)19-14-20(27(2,3)4)22(32)15-21(19)31/h6-9,14-15,31-32H,5,10-13,16H2,1-4H3,(H,28,33)/p+1
AuxInfo	1/1/N:21,22,23,24,26,3,4,1,2,17,18,19,20,5,6,25,10,7,8,11,12,13,9,15,14,16,27,30,28,29,34,35,31,33,32/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s7;s3d4;s5;d6s8;s6d11;s8d9;s9;s15;;;s17;s18;;;;;s10;s21;s11s22s23s24;d15;s17s18s25;s16s26;d16;s14s28;s19s20;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s34;s35;s29;/rC:2.4579,-3.7477,0;3.788,-2.6337,0;1.8125,-2.977,0;3.1426,-1.8631,0;5.5356,-1.9053,0;7.5397,-1.9707,0;3.4424,-3.5721,0;6.0083,-2.7865,0;4.0844,-4.3388,0;2.1516,-2.0308,0;6.0676,-1.0524,0;7.0076,-2.8236,0;7.0724,-1.0808,0;5.0821,-4.2713,0;3.8425,-5.3106,0;2.2193,-5.9648,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.6543,-8.1876,0;4.3591,.0169,0;6.1215,.9624,0;4.7676,1.3709,0;1.5095,-1.2642,0;2.8668,-7.5713,0;5.2403,.4897,0;4.6907,-5.8431,0;.8675,-.4975,0;2.0793,-6.9549,0;1.4318,-5.3485,0;5.4603,-5.1974,0;.8675,1.5129,0;7.4765,-3.7069,0;7.6016,-.2324,0;2.2871,-4.2176,0;4.2806,-2.5481,0;1.3202,-3.0648,0;3.3155,-1.3939,0;5.0359,-1.8889,0;8.0393,-1.9893,0;-.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;3.3461,-8.5814,0;3.9624,-7.7939,0;4.048,-8.4958,0;4.5955,-.4237,0;4.1227,.4575,0;3.9185,-.2194,0;5.8851,1.403,0;6.3579,.5218,0;6.5621,1.1988,0;4.327,1.1345,0;4.5312,1.8115,0;5.2082,1.6072,0;1.1262,-1.5852,0;1.8929,-.9431,0;3.1749,-7.1775,0;2.5586,-7.965,0;1.6155,-7.1419,0;7.9762,-3.7247,0;8.1013,-.2494,0;.5465,-.8808,0;
Duplicates	DB11881_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11881_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11881_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11881_p7.sdf