CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3133_s0_p7 (1039)

Formula C₂₈H₃₂NO₅

MW 462.56

InChIKey FZGVEKPRDOIXJY-WXRMOGLANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.78

logP 4.1371

PSA 89.44

MR 133.435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.38286

PM7_Total_Energy_ev -5528.02098

PM7_Electronic_Energy_ev -50560.37153

PM7_Dipole_Debye 19.35396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.469

PM7_LUMO_Energy_ev -3.336

PM7_COSMO_Area_square_ang 493.77

PM7_COSMO_Volue_cubic_ang 569.42

PM7_Electron_Affinity_ev 3.336

PM7_Ionization_Energy_ev 11.469

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -7.4025

PM7_Electronigativity_ev 7.4025

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 6.737612965695315

OPENEYE_Name [(2~{S})-2-[3,4-bis[(4-methylbenzoyl)oxy]phenyl]-2-hydroxy-ethyl]-~{tert}-butyl-ammonium

SMILES c1cc(ccc1C(=O)Oc2ccc(cc2OC(=O)c3ccc(cc3)C)C(C[NH2+]C(C)(C)C)O)C

Canonical_SMILES Cc1ccc(cc1)C(=O)Oc1cc(ccc1OC(=O)c1ccc(cc1)C)[C@@H](C[NH2+]C(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/p+1/fC28H32NO5/h29H/q+1

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/p+1/t23-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-3.476,-.0051,0;-4.339,-1.5102,0;-.8675,1.5027,0;.8675,1.5027,0;-4.348,.4949,0;-5.2111,-1.0102,0;.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;-.8351,-9.5051,0;-1.8395,-8.5095,0;.1605,-8.5007,0;-.8483,-6.5051,0;-.8527,-5.5051,0;-.8395,-8.5051,0;-.8439,-7.5051,0;.866,-1.5,0;-1.7439,-1,0;-1.8527,-5.5095,0;-.866,-1.5,0;-2.6055,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0433,.2456,0;-4.3368,-2.0102,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.348,.9949,0;-5.6426,-1.2627,0;.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;-5.8387,.9261,0;-6.5212,.7411,0;-6.3362,.0586,0;-.3351,-9.5029,0;-1.3351,-9.5073,0;-.8329,-10.0051,0;-1.8417,-8.0095,0;-1.8373,-9.0095,0;-2.3395,-8.5117,0;.1583,-8.0007,0;.1627,-9.0007,0;.6605,-8.4985,0;-1.3483,-6.5073,0;-.3483,-6.5029,0;-.3527,-5.5029,0;-1.3439,-7.5073,0;-2.1008,-5.9436,0;-.3439,-7.5029,0;

Duplicates ChEBI3133_s0_p7;ChEBI3134_m1_s0;ChEBI59188_p7;ChEBI59189_p7;ChEBI59190_m1;ChEBI59191_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3133_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3133_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3133_s0_p7.sdf

Formula	C₂₈H₃₂NO₅
MW	462.56
InChIKey	FZGVEKPRDOIXJY-WXRMOGLANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.78
logP	4.1371
PSA	89.44
MR	133.435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.38286
PM7_Total_Energy_ev	-5528.02098
PM7_Electronic_Energy_ev	-50560.37153
PM7_Dipole_Debye	19.35396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.469
PM7_LUMO_Energy_ev	-3.336
PM7_COSMO_Area_square_ang	493.77
PM7_COSMO_Volue_cubic_ang	569.42
PM7_Electron_Affinity_ev	3.336
PM7_Ionization_Energy_ev	11.469
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-7.4025
PM7_Electronigativity_ev	7.4025
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	6.737612965695315
OPENEYE_Name	[(2~{S})-2-[3,4-bis[(4-methylbenzoyl)oxy]phenyl]-2-hydroxy-ethyl]-~{tert}-butyl-ammonium
SMILES	c1cc(ccc1C(=O)Oc2ccc(cc2OC(=O)c3ccc(cc3)C)C(C[NH2+]C(C)(C)C)O)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)Oc1cc(ccc1OC(=O)c1ccc(cc1)C)[C@@H](C[NH2+]C(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/p+1/fC28H32NO5/h29H/q+1
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/p+1/t23-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-3.476,-.0051,0;-4.339,-1.5102,0;-.8675,1.5027,0;.8675,1.5027,0;-4.348,.4949,0;-5.2111,-1.0102,0;.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;-.8351,-9.5051,0;-1.8395,-8.5095,0;.1605,-8.5007,0;-.8483,-6.5051,0;-.8527,-5.5051,0;-.8395,-8.5051,0;-.8439,-7.5051,0;.866,-1.5,0;-1.7439,-1,0;-1.8527,-5.5095,0;-.866,-1.5,0;-2.6055,-2.5026,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0433,.2456,0;-4.3368,-2.0102,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.348,.9949,0;-5.6426,-1.2627,0;.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;-5.8387,.9261,0;-6.5212,.7411,0;-6.3362,.0586,0;-.3351,-9.5029,0;-1.3351,-9.5073,0;-.8329,-10.0051,0;-1.8417,-8.0095,0;-1.8373,-9.0095,0;-2.3395,-8.5117,0;.1583,-8.0007,0;.1627,-9.0007,0;.6605,-8.4985,0;-1.3483,-6.5073,0;-.3483,-6.5029,0;-.3527,-5.5029,0;-1.3439,-7.5073,0;-2.1008,-5.9436,0;-.3439,-7.5029,0;
Duplicates	ChEBI3133_s0_p7;ChEBI3134_m1_s0;ChEBI59188_p7;ChEBI59189_p7;ChEBI59190_m1;ChEBI59191_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3133_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3133_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3133_s0_p7.sdf