CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105302 (5501)

Formula C₂₇H₂₅NO₆

MW 459.5

InChIKey ZBSTVYKHXBQJAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.5518

PSA 83.83

MR 130.083

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.88253

PM7_Total_Energy_ev -5612.01119

PM7_Electronic_Energy_ev -53144.81609

PM7_Dipole_Debye 1.90435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.326

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 427.12

PM7_COSMO_Volue_cubic_ang 537.75

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 8.326

PM7_Energy_Gap_ev 7.221

PM7_Global_Hardness_ev 3.6105

PM7_Global_Softness_ev 0.27696994876055947

PM7_Chemical_Potential_ev -4.7155

PM7_Electronigativity_ev 4.7155

PM7_Back_Donation_Energy_ev -0.902625

PM7_Electrophilicity_ev 3.079343615842681

OPENEYE_Name [(5~{R},6~{R})-6-acetoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate

SMILES c1ccc2cc3c(cc2c1)c(=O)c4ccc5c(c4n3C)C(C(C(O5)(C)C)OC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@@H]1c2c(ccc3c2n(C)c2c(c3=O)cc3c(c2)cccc3)OC([C@@H]1OC(=O)C)(C)C

InChI 1/C27H25NO6/c1-14(29)32-25-22-21(34-27(3,4)26(25)33-15(2)30)11-10-18-23(22)28(5)20-13-17-9-7-6-8-16(17)12-19(20)24(18)31/h6-13,25-26H,1-5H3

InChI_3D 1S/C27H25NO6/c1-14(29)32-25-22-21(34-27(3,4)26(25)33-15(2)30)11-10-18-23(22)28(5)20-13-17-9-7-6-8-16(17)12-19(20)24(18)31/h6-13,25-26H,1-5H3/t25-,26-/m1/s1

AuxInfo 1/0/N:23,24,25,26,27,1,2,3,4,5,6,7,8,18,19,9,10,11,12,14,16,13,15,17,20,21,22,28,30,31,29,33,34,32/E:(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s7;d4s8s9;s5;d7;;d8s12;d11s13;s6d13;s11s12;;;s13;s20;s21;s18;s19;s22;s22;;s14s15s27;d17;d18;d19;s16s22;s18s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-7.8201,-2.5677,0;-7.8186,-1.5589,0;-6.9484,-3.071,0;-6.9506,-1.0555,0;-1.7098,-3.0393,0;-.8388,-2.527,0;-5.2053,-3.0637,0;-5.2121,-1.0495,0;-6.0775,-2.5626,0;-6.0784,-1.5545,0;-2.5873,-2.5422,0;-4.3349,-2.5575,0;-1.729,-1.0199,0;-4.3393,-1.5459,0;-2.5945,-1.5316,0;-.8541,-1.5151,0;-3.4581,-3.0572,0;-3.3758,.5518,0;-1.6952,2.762,0;-1.7409,-.02,0;-.8808,.4928,0;;-3.0457,1.4958,0;-2.3485,3.5191,0;.5784,1.6517,0;.9866,-.1629,0;-3.4805,-.0363,0;-3.4719,-1.0363,0;-3.4501,-4.0572,0;-4.3584,.3658,0;-.7129,2.9493,0;.0097,-1.0051,0;-2.7234,-.2061,0;-2.0241,1.8177,0;-8.2533,-2.8174,0;-8.2517,-1.309,0;-6.9472,-3.571,0;-6.9521,-.5555,0;-1.7057,-3.5393,0;-.4029,-2.772,0;-5.204,-3.5637,0;-5.2148,-.5495,0;-1.9182,.4475,0;-.5647,.8802,0;-3.5177,1.6608,0;-2.8806,1.9677,0;-2.5737,1.3307,0;-1.97,3.8457,0;-2.727,3.1924,0;-2.6752,3.8976,0;.1065,1.8169,0;1.0503,1.4864,0;.7437,2.1236,0;1.0681,.3305,0;.9052,-.6562,0;1.48,-.2443,0;-3.9805,-.0407,0;-2.9805,-.032,0;-3.4848,.4636,0;

Duplicates CHEMBL105302

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105302.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105302.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105302.sdf

Formula	C₂₇H₂₅NO₆
MW	459.5
InChIKey	ZBSTVYKHXBQJAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.5518
PSA	83.83
MR	130.083
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.88253
PM7_Total_Energy_ev	-5612.01119
PM7_Electronic_Energy_ev	-53144.81609
PM7_Dipole_Debye	1.90435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.326
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	427.12
PM7_COSMO_Volue_cubic_ang	537.75
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	8.326
PM7_Energy_Gap_ev	7.221
PM7_Global_Hardness_ev	3.6105
PM7_Global_Softness_ev	0.27696994876055947
PM7_Chemical_Potential_ev	-4.7155
PM7_Electronigativity_ev	4.7155
PM7_Back_Donation_Energy_ev	-0.902625
PM7_Electrophilicity_ev	3.079343615842681
OPENEYE_Name	[(5~{R},6~{R})-6-acetoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-5-yl] acetate
SMILES	c1ccc2cc3c(cc2c1)c(=O)c4ccc5c(c4n3C)C(C(C(O5)(C)C)OC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@@H]1c2c(ccc3c2n(C)c2c(c3=O)cc3c(c2)cccc3)OC([C@@H]1OC(=O)C)(C)C
InChI	1/C27H25NO6/c1-14(29)32-25-22-21(34-27(3,4)26(25)33-15(2)30)11-10-18-23(22)28(5)20-13-17-9-7-6-8-16(17)12-19(20)24(18)31/h6-13,25-26H,1-5H3
InChI_3D	1S/C27H25NO6/c1-14(29)32-25-22-21(34-27(3,4)26(25)33-15(2)30)11-10-18-23(22)28(5)20-13-17-9-7-6-8-16(17)12-19(20)24(18)31/h6-13,25-26H,1-5H3/t25-,26-/m1/s1
AuxInfo	1/0/N:23,24,25,26,27,1,2,3,4,5,6,7,8,18,19,9,10,11,12,14,16,13,15,17,20,21,22,28,30,31,29,33,34,32/E:(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s7;d4s8s9;s5;d7;;d8s12;d11s13;s6d13;s11s12;;;s13;s20;s21;s18;s19;s22;s22;;s14s15s27;d17;d18;d19;s16s22;s18s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-7.8201,-2.5677,0;-7.8186,-1.5589,0;-6.9484,-3.071,0;-6.9506,-1.0555,0;-1.7098,-3.0393,0;-.8388,-2.527,0;-5.2053,-3.0637,0;-5.2121,-1.0495,0;-6.0775,-2.5626,0;-6.0784,-1.5545,0;-2.5873,-2.5422,0;-4.3349,-2.5575,0;-1.729,-1.0199,0;-4.3393,-1.5459,0;-2.5945,-1.5316,0;-.8541,-1.5151,0;-3.4581,-3.0572,0;-3.3758,.5518,0;-1.6952,2.762,0;-1.7409,-.02,0;-.8808,.4928,0;;-3.0457,1.4958,0;-2.3485,3.5191,0;.5784,1.6517,0;.9866,-.1629,0;-3.4805,-.0363,0;-3.4719,-1.0363,0;-3.4501,-4.0572,0;-4.3584,.3658,0;-.7129,2.9493,0;.0097,-1.0051,0;-2.7234,-.2061,0;-2.0241,1.8177,0;-8.2533,-2.8174,0;-8.2517,-1.309,0;-6.9472,-3.571,0;-6.9521,-.5555,0;-1.7057,-3.5393,0;-.4029,-2.772,0;-5.204,-3.5637,0;-5.2148,-.5495,0;-1.9182,.4475,0;-.5647,.8802,0;-3.5177,1.6608,0;-2.8806,1.9677,0;-2.5737,1.3307,0;-1.97,3.8457,0;-2.727,3.1924,0;-2.6752,3.8976,0;.1065,1.8169,0;1.0503,1.4864,0;.7437,2.1236,0;1.0681,.3305,0;.9052,-.6562,0;1.48,-.2443,0;-3.9805,-.0407,0;-2.9805,-.032,0;-3.4848,.4636,0;
Duplicates	CHEMBL105302
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105302.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105302.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105302.sdf