CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190319 (2532520)

Formula C₂₆H₁₉NO₈

MW 473.44

InChIKey SXPGXRJRKKQUIV-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 3.478

PSA 153.22

MR 130.06

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.0023

PM7_Total_Energy_ev -5998.19021

PM7_Electronic_Energy_ev -52867.1114

PM7_Dipole_Debye 3.54991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.227

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 422.5

PM7_COSMO_Volue_cubic_ang 498.27

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 8.227

PM7_Energy_Gap_ev 7.148

PM7_Global_Hardness_ev 3.574

PM7_Global_Softness_ev 0.27979854504756574

PM7_Chemical_Potential_ev -4.653

PM7_Electronigativity_ev 4.653

PM7_Back_Donation_Energy_ev -0.8935

PM7_Electrophilicity_ev 3.0288764689423613

OPENEYE_Name (13~{R})-3,13,19,26-tetrahydroxy-15-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{16,25}.0^{18,23}]hexacosa-1(14),2(11),3,7,9,15,18(23),19,21,25-decaene-5,24-dione

SMILES c1cc2c(c(c1)O)oc3c(c2=O)c(c-4c(c3OC)C(Cc5c4c(c6c(c5)cc([nH]c6=O)C)O)O)O

Canonical_SMILES COc1c2[C@H](O)Cc3c(c2c(c2c1oc1c(O)cccc1c2=O)O)c(O)c1c(c3)cc([nH]c1=O)C

InChI 1/C26H19NO8/c1-9-6-10-7-11-8-14(29)17-18(15(11)21(31)16(10)26(33)27-9)22(32)19-20(30)12-4-3-5-13(28)23(12)35-25(19)24(17)34-2/h3-7,14,28-29,31-32H,8H2,1-2H3,(H,27,33)/f/h27H

InChI_3D 1S/C26H19NO8/c1-9-6-10-7-11-8-14(29)17-18(15(11)21(31)16(10)26(33)27-9)22(32)19-20(30)12-4-3-5-13(28)23(12)35-25(19)24(17)34-2/h3-7,14,28-29,31-32H,8H2,1-2H3,(H,27,33)/t14-/m1/s1

AuxInfo 1/1/N:25,26,1,2,3,19,4,23,22,8,11,7,15,24,5,9,12,6,10,20,16,17,13,18,14,21,27,31,34,28,32,33,29,35,30/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2;d4;s8;;s4d5;d6;d7;s10;d3s13;s5d9;s6d10;s12d14;s8;s7s10;s9;d19;s11;s12s23;s22;;s21s22;d20;d21;s13s14;s15;s16;s17;s24;s18s26;s1;s2;s3;s4;s19;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s31;s32;s33;s34;/rC:-8.6659,-3.0788,0;-7.7978,-2.5754,0;-8.6673,-4.0876,0;-.8367,-2.5249,0;-2.5756,-2.5397,0;-3.4411,-3.0514,0;-6.9255,-3.0743,0;-.8496,-1.5194,0;-1.7272,-1.0269,0;-5.1861,-3.0659,0;-1.7005,-3.035,0;-3.4339,-4.0623,0;-6.9245,-4.0826,0;-5.1817,-4.0775,0;-7.7956,-4.5911,0;-2.5874,-1.5398,0;-4.3186,-2.5562,0;-4.3048,-4.5774,0;.0131,-1.0059,0;-6.0591,-2.5693,0;-1.7425,-.0261,0;;-1.6853,-4.0469,0;-2.5563,-4.5593,0;.8584,.5129,0;-3.4208,-6.8204,0;-.8834,.4903,0;-6.0644,-1.5693,0;-2.6166,.4596,0;-6.0523,-4.5837,0;-7.7933,-5.5911,0;-3.4598,-1.051,0;-4.3273,-1.5562,0;-1.4204,-5.8906,0;-4.2908,-6.3273,0;-9.099,-2.8289,0;-7.7993,-2.0754,0;-9.1005,-4.3373,0;-.4009,-2.77,0;.4494,-1.2502,0;-1.194,-3.9538,0;-1.5094,-4.5149,0;-2.8745,-4.945,0;.602,.9421,0;1.1149,.0837,0;1.2877,.7694,0;-3.1743,-6.3854,0;-3.6673,-7.2554,0;-2.9858,-7.0669,0;-.892,.9902,0;-7.3597,-5.8401,0;-3.4663,-.5511,0;-4.7625,-1.31,0;-1.5876,-6.3618,0;

Duplicates CHEMBL5190319

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190319.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190319.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190319.sdf

Formula	C₂₆H₁₉NO₈
MW	473.44
InChIKey	SXPGXRJRKKQUIV-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	3.478
PSA	153.22
MR	130.06
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.0023
PM7_Total_Energy_ev	-5998.19021
PM7_Electronic_Energy_ev	-52867.1114
PM7_Dipole_Debye	3.54991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.227
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	422.5
PM7_COSMO_Volue_cubic_ang	498.27
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	8.227
PM7_Energy_Gap_ev	7.148
PM7_Global_Hardness_ev	3.574
PM7_Global_Softness_ev	0.27979854504756574
PM7_Chemical_Potential_ev	-4.653
PM7_Electronigativity_ev	4.653
PM7_Back_Donation_Energy_ev	-0.8935
PM7_Electrophilicity_ev	3.0288764689423613
OPENEYE_Name	(13~{R})-3,13,19,26-tetrahydroxy-15-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{16,25}.0^{18,23}]hexacosa-1(14),2(11),3,7,9,15,18(23),19,21,25-decaene-5,24-dione
SMILES	c1cc2c(c(c1)O)oc3c(c2=O)c(c-4c(c3OC)C(Cc5c4c(c6c(c5)cc([nH]c6=O)C)O)O)O
Canonical_SMILES	COc1c2[C@H](O)Cc3c(c2c(c2c1oc1c(O)cccc1c2=O)O)c(O)c1c(c3)cc([nH]c1=O)C
InChI	1/C26H19NO8/c1-9-6-10-7-11-8-14(29)17-18(15(11)21(31)16(10)26(33)27-9)22(32)19-20(30)12-4-3-5-13(28)23(12)35-25(19)24(17)34-2/h3-7,14,28-29,31-32H,8H2,1-2H3,(H,27,33)/f/h27H
InChI_3D	1S/C26H19NO8/c1-9-6-10-7-11-8-14(29)17-18(15(11)21(31)16(10)26(33)27-9)22(32)19-20(30)12-4-3-5-13(28)23(12)35-25(19)24(17)34-2/h3-7,14,28-29,31-32H,8H2,1-2H3,(H,27,33)/t14-/m1/s1
AuxInfo	1/1/N:25,26,1,2,3,19,4,23,22,8,11,7,15,24,5,9,12,6,10,20,16,17,13,18,14,21,27,31,34,28,32,33,29,35,30/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2;d4;s8;;s4d5;d6;d7;s10;d3s13;s5d9;s6d10;s12d14;s8;s7s10;s9;d19;s11;s12s23;s22;;s21s22;d20;d21;s13s14;s15;s16;s17;s24;s18s26;s1;s2;s3;s4;s19;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s31;s32;s33;s34;/rC:-8.6659,-3.0788,0;-7.7978,-2.5754,0;-8.6673,-4.0876,0;-.8367,-2.5249,0;-2.5756,-2.5397,0;-3.4411,-3.0514,0;-6.9255,-3.0743,0;-.8496,-1.5194,0;-1.7272,-1.0269,0;-5.1861,-3.0659,0;-1.7005,-3.035,0;-3.4339,-4.0623,0;-6.9245,-4.0826,0;-5.1817,-4.0775,0;-7.7956,-4.5911,0;-2.5874,-1.5398,0;-4.3186,-2.5562,0;-4.3048,-4.5774,0;.0131,-1.0059,0;-6.0591,-2.5693,0;-1.7425,-.0261,0;;-1.6853,-4.0469,0;-2.5563,-4.5593,0;.8584,.5129,0;-3.4208,-6.8204,0;-.8834,.4903,0;-6.0644,-1.5693,0;-2.6166,.4596,0;-6.0523,-4.5837,0;-7.7933,-5.5911,0;-3.4598,-1.051,0;-4.3273,-1.5562,0;-1.4204,-5.8906,0;-4.2908,-6.3273,0;-9.099,-2.8289,0;-7.7993,-2.0754,0;-9.1005,-4.3373,0;-.4009,-2.77,0;.4494,-1.2502,0;-1.194,-3.9538,0;-1.5094,-4.5149,0;-2.8745,-4.945,0;.602,.9421,0;1.1149,.0837,0;1.2877,.7694,0;-3.1743,-6.3854,0;-3.6673,-7.2554,0;-2.9858,-7.0669,0;-.892,.9902,0;-7.3597,-5.8401,0;-3.4663,-.5511,0;-4.7625,-1.31,0;-1.5876,-6.3618,0;
Duplicates	CHEMBL5190319
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190319.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190319.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190319.sdf