CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3133_s0_p0 (1038)

Formula C₂₈H₃₁NO₅

MW 461.56

InChIKey FZGVEKPRDOIXJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.78

logP 5.5542

PSA 84.86

MR 132.178

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.02364

PM7_Total_Energy_ev -5520.31206

PM7_Electronic_Energy_ev -50402.86674

PM7_Dipole_Debye 3.79284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -0.46

PM7_COSMO_Area_square_ang 486.22

PM7_COSMO_Volue_cubic_ang 565.35

PM7_Electron_Affinity_ev 0.46

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -4.838

PM7_Electronigativity_ev 4.838

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 2.673166285975331

OPENEYE_Name [4-[(1~{S})-2-(~{tert}-butylamino)-1-hydroxy-ethyl]-2-(4-methylbenzoyl)oxy-phenyl] 4-methylbenzoate

SMILES c1cc(ccc1C(=O)Oc2ccc(cc2OC(=O)c3ccc(cc3)C)C(CNC(C)(C)C)O)C

Canonical_SMILES Cc1ccc(cc1)C(=O)Oc1cc(ccc1OC(=O)c1ccc(cc1)C)[C@@H](CNC(C)(C)C)O

InChI 1/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3

InChI_3D 1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/t23-/m1/s1

AuxInfo 1/0/N:21,22,23,24,25,5,6,7,8,1,2,3,4,9,10,11,26,14,15,12,13,16,27,17,18,19,20,28,29,32,30,31,33,34/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s1d2;s3d4;s5d6;s7d8;s9d11;s10;s11d17;s12;s13;s14;s15;;;;;s16s26;s23s24s25;s26s28;d19;d20;s27;s17s19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s29;s32;/rC:-.8675,.4975,0;.8675,.4975,0;4.339,-1.5102,0;3.476,-.0051,0;-.8675,1.5027,0;.8675,1.5027,0;5.2111,-1.0102,0;4.348,.4949,0;-.006,-4.0001,0;-.006,-3,0;1.7291,-4.0051,0;;3.4759,-1.0051,0;0,2.0104,0;5.2199,-.0051,0;.8571,-4.5051,0;.866,-2.5,0;1.738,-3,0;0,-1,0;2.6084,-1.5026,0;0,3.0104,0;6.0874,.4924,0;-2.1549,-7.224,0;-2.5149,-5.8563,0;-.7873,-6.8639,0;-.1473,-5.5007,0;.8527,-5.5051,0;-1.6511,-6.3601,0;-1.1473,-5.4963,0;-.866,-1.5,0;1.7439,-1,0;.8483,-6.5051,0;.866,-1.5,0;2.6055,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;4.3368,-2.0102,0;3.0433,.2456,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6426,-1.2627,0;4.348,.9949,0;-.4398,-4.2488,0;-.4386,-2.7494,0;2.1606,-4.2577,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;6.3362,.0586,0;5.8387,.9261,0;6.5212,.7411,0;-1.723,-7.4759,0;-2.5868,-6.9721,0;-2.4068,-7.6559,0;-2.263,-5.4244,0;-2.7668,-6.2882,0;-2.9468,-5.6044,0;-.5354,-6.432,0;-1.0392,-7.2959,0;-.3554,-7.1159,0;-.1495,-6.0007,0;-.1451,-5.0007,0;1.3527,-5.5073,0;-1.3954,-5.0622,0;1.2802,-6.757,0;

Duplicates ChEBI3133_s0_p0;ChEBI59188_p0;ChEBI59189_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3133_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3133_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3133_s0_p0.sdf

Formula	C₂₈H₃₁NO₅
MW	461.56
InChIKey	FZGVEKPRDOIXJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.78
logP	5.5542
PSA	84.86
MR	132.178
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.02364
PM7_Total_Energy_ev	-5520.31206
PM7_Electronic_Energy_ev	-50402.86674
PM7_Dipole_Debye	3.79284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-0.46
PM7_COSMO_Area_square_ang	486.22
PM7_COSMO_Volue_cubic_ang	565.35
PM7_Electron_Affinity_ev	0.46
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-4.838
PM7_Electronigativity_ev	4.838
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	2.673166285975331
OPENEYE_Name	[4-[(1~{S})-2-(~{tert}-butylamino)-1-hydroxy-ethyl]-2-(4-methylbenzoyl)oxy-phenyl] 4-methylbenzoate
SMILES	c1cc(ccc1C(=O)Oc2ccc(cc2OC(=O)c3ccc(cc3)C)C(CNC(C)(C)C)O)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)Oc1cc(ccc1OC(=O)c1ccc(cc1)C)[C@@H](CNC(C)(C)C)O
InChI	1/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3
InChI_3D	1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/t23-/m1/s1
AuxInfo	1/0/N:21,22,23,24,25,5,6,7,8,1,2,3,4,9,10,11,26,14,15,12,13,16,27,17,18,19,20,28,29,32,30,31,33,34/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s1d2;s3d4;s5d6;s7d8;s9d11;s10;s11d17;s12;s13;s14;s15;;;;;s16s26;s23s24s25;s26s28;d19;d20;s27;s17s19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s29;s32;/rC:-.8675,.4975,0;.8675,.4975,0;4.339,-1.5102,0;3.476,-.0051,0;-.8675,1.5027,0;.8675,1.5027,0;5.2111,-1.0102,0;4.348,.4949,0;-.006,-4.0001,0;-.006,-3,0;1.7291,-4.0051,0;;3.4759,-1.0051,0;0,2.0104,0;5.2199,-.0051,0;.8571,-4.5051,0;.866,-2.5,0;1.738,-3,0;0,-1,0;2.6084,-1.5026,0;0,3.0104,0;6.0874,.4924,0;-2.1549,-7.224,0;-2.5149,-5.8563,0;-.7873,-6.8639,0;-.1473,-5.5007,0;.8527,-5.5051,0;-1.6511,-6.3601,0;-1.1473,-5.4963,0;-.866,-1.5,0;1.7439,-1,0;.8483,-6.5051,0;.866,-1.5,0;2.6055,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;4.3368,-2.0102,0;3.0433,.2456,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6426,-1.2627,0;4.348,.9949,0;-.4398,-4.2488,0;-.4386,-2.7494,0;2.1606,-4.2577,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;6.3362,.0586,0;5.8387,.9261,0;6.5212,.7411,0;-1.723,-7.4759,0;-2.5868,-6.9721,0;-2.4068,-7.6559,0;-2.263,-5.4244,0;-2.7668,-6.2882,0;-2.9468,-5.6044,0;-.5354,-6.432,0;-1.0392,-7.2959,0;-.3554,-7.1159,0;-.1495,-6.0007,0;-.1451,-5.0007,0;1.3527,-5.5073,0;-1.3954,-5.0622,0;1.2802,-6.757,0;
Duplicates	ChEBI3133_s0_p0;ChEBI59188_p0;ChEBI59189_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3133_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3133_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3133_s0_p0.sdf