CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104317 (4475)

Formula C₂₆H₂₅NO₆

MW 447.49

InChIKey CIDPJZSQXXPGQS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.9896

PSA 86.99

MR 126.838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.22223

PM7_Total_Energy_ev -5488.35575

PM7_Electronic_Energy_ev -50387.15099

PM7_Dipole_Debye 5.75282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.2

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 424.15

PM7_COSMO_Volue_cubic_ang 519.1

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 8.2

PM7_Energy_Gap_ev 7.226

PM7_Global_Hardness_ev 3.613

PM7_Global_Softness_ev 0.2767783005812344

PM7_Chemical_Potential_ev -4.587

PM7_Electronigativity_ev 4.587

PM7_Back_Donation_Energy_ev -0.90325

PM7_Electrophilicity_ev 2.9117864655411014

OPENEYE_Name [(5~{R},6~{S})-5-hydroxy-11-methoxy-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),3,9,11,14,16,18,20-octaen-6-yl] acetate

SMILES c1ccc2cc3c(cc2c1)c(=O)c4c(n3C)c5c(cc4OC)OC(C(C5O)OC(=O)C)(C)C

Canonical_SMILES COc1cc2OC(C)(C)[C@H]([C@@H](c2c2c1c(=O)c1c(n2C)cc2c(c1)cccc2)O)OC(=O)C

InChI 1/C26H25NO6/c1-13(28)32-25-24(30)21-19(33-26(25,2)3)12-18(31-5)20-22(21)27(4)17-11-15-9-7-6-8-14(15)10-16(17)23(20)29/h6-12,24-25,30H,1-5H3

InChI_3D 1S/C26H25NO6/c1-13(28)32-25-24(30)21-19(33-26(25,2)3)12-18(31-5)20-22(21)27(4)17-11-15-9-7-6-8-14(15)10-16(17)23(20)29/h6-12,24-25,30H,1-5H3/t24-,25+/m1/s1

AuxInfo 1/0/N:22,23,24,25,26,1,2,3,4,5,6,7,18,8,9,10,13,16,15,11,12,14,17,19,20,21,27,29,28,31,32,33,30/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d4s6s8;d5;;;d6s10;s11d12;d7s12;s7d11;s10s11;;s12;s19;s20;s18;s21;s21;;;s13s14s25;d17;d18;s15s21;s19;s16s26;s18s20;s1;s2;s3;s4;s5;s6;s7;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s31;/rC:-7.8201,-2.5677,0;-7.8186,-1.5589,0;-6.9484,-3.071,0;-6.9506,-1.0555,0;-5.2053,-3.0637,0;-5.2121,-1.0495,0;-.8388,-2.527,0;-6.0775,-2.5626,0;-6.0784,-1.5545,0;-4.3349,-2.5575,0;-2.5873,-2.5422,0;-1.729,-1.0199,0;-4.3393,-1.5459,0;-2.5945,-1.5316,0;-.8541,-1.5151,0;-1.7098,-3.0393,0;-3.4581,-3.0572,0;-1.6952,2.762,0;-1.7409,-.02,0;-.8808,.4928,0;;-2.3485,3.5191,0;.5784,1.6517,0;.9866,-.1629,0;-3.4805,-.0363,0;-.8316,-4.5322,0;-3.4719,-1.0363,0;-3.4501,-4.0572,0;-.7129,2.9493,0;.0097,-1.0051,0;-2.0954,.9151,0;-1.7017,-4.0393,0;-2.0241,1.8177,0;-8.2533,-2.8174,0;-8.2517,-1.309,0;-6.9472,-3.571,0;-6.9521,-.5555,0;-5.204,-3.5637,0;-5.2148,-.5495,0;-.4029,-2.772,0;-2.2322,-.113,0;-.5647,.8802,0;-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;-2.9806,-.032,0;-3.9805,-.0407,0;-3.4848,.4636,0;-1.0781,-4.9672,0;-.5851,-4.0972,0;-.3966,-4.7787,0;-2.5889,.9953,0;

Duplicates CHEMBL104317;CHEMBL105904

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104317.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104317.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104317.sdf

Formula	C₂₆H₂₅NO₆
MW	447.49
InChIKey	CIDPJZSQXXPGQS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.9896
PSA	86.99
MR	126.838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.22223
PM7_Total_Energy_ev	-5488.35575
PM7_Electronic_Energy_ev	-50387.15099
PM7_Dipole_Debye	5.75282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.2
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	424.15
PM7_COSMO_Volue_cubic_ang	519.1
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	8.2
PM7_Energy_Gap_ev	7.226
PM7_Global_Hardness_ev	3.613
PM7_Global_Softness_ev	0.2767783005812344
PM7_Chemical_Potential_ev	-4.587
PM7_Electronigativity_ev	4.587
PM7_Back_Donation_Energy_ev	-0.90325
PM7_Electrophilicity_ev	2.9117864655411014
OPENEYE_Name	[(5~{R},6~{S})-5-hydroxy-11-methoxy-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),3,9,11,14,16,18,20-octaen-6-yl] acetate
SMILES	c1ccc2cc3c(cc2c1)c(=O)c4c(n3C)c5c(cc4OC)OC(C(C5O)OC(=O)C)(C)C
Canonical_SMILES	COc1cc2OC(C)(C)[C@H]([C@@H](c2c2c1c(=O)c1c(n2C)cc2c(c1)cccc2)O)OC(=O)C
InChI	1/C26H25NO6/c1-13(28)32-25-24(30)21-19(33-26(25,2)3)12-18(31-5)20-22(21)27(4)17-11-15-9-7-6-8-14(15)10-16(17)23(20)29/h6-12,24-25,30H,1-5H3
InChI_3D	1S/C26H25NO6/c1-13(28)32-25-24(30)21-19(33-26(25,2)3)12-18(31-5)20-22(21)27(4)17-11-15-9-7-6-8-14(15)10-16(17)23(20)29/h6-12,24-25,30H,1-5H3/t24-,25+/m1/s1
AuxInfo	1/0/N:22,23,24,25,26,1,2,3,4,5,6,7,18,8,9,10,13,16,15,11,12,14,17,19,20,21,27,29,28,31,32,33,30/E:(2,3)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3s5;d4s6s8;d5;;;d6s10;s11d12;d7s12;s7d11;s10s11;;s12;s19;s20;s18;s21;s21;;;s13s14s25;d17;d18;s15s21;s19;s16s26;s18s20;s1;s2;s3;s4;s5;s6;s7;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s31;/rC:-7.8201,-2.5677,0;-7.8186,-1.5589,0;-6.9484,-3.071,0;-6.9506,-1.0555,0;-5.2053,-3.0637,0;-5.2121,-1.0495,0;-.8388,-2.527,0;-6.0775,-2.5626,0;-6.0784,-1.5545,0;-4.3349,-2.5575,0;-2.5873,-2.5422,0;-1.729,-1.0199,0;-4.3393,-1.5459,0;-2.5945,-1.5316,0;-.8541,-1.5151,0;-1.7098,-3.0393,0;-3.4581,-3.0572,0;-1.6952,2.762,0;-1.7409,-.02,0;-.8808,.4928,0;;-2.3485,3.5191,0;.5784,1.6517,0;.9866,-.1629,0;-3.4805,-.0363,0;-.8316,-4.5322,0;-3.4719,-1.0363,0;-3.4501,-4.0572,0;-.7129,2.9493,0;.0097,-1.0051,0;-2.0954,.9151,0;-1.7017,-4.0393,0;-2.0241,1.8177,0;-8.2533,-2.8174,0;-8.2517,-1.309,0;-6.9472,-3.571,0;-6.9521,-.5555,0;-5.204,-3.5637,0;-5.2148,-.5495,0;-.4029,-2.772,0;-2.2322,-.113,0;-.5647,.8802,0;-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;-2.9806,-.032,0;-3.9805,-.0407,0;-3.4848,.4636,0;-1.0781,-4.9672,0;-.5851,-4.0972,0;-.3966,-4.7787,0;-2.5889,.9953,0;
Duplicates	CHEMBL104317;CHEMBL105904
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104317.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104317.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104317.sdf