CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100376 (398)

Formula C₃₁H₃₉NO₁₀

MW 585.65

InChIKey WAKADZOGFCSAQF-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 5

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.01

logP 4.6741

PSA 157.52

MR 154.886

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.57482

PM7_Total_Energy_ev -7473.57538

PM7_Electronic_Energy_ev -73889.30967

PM7_Dipole_Debye 10.39248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev -1.345

PM7_COSMO_Area_square_ang 598.1

PM7_COSMO_Volue_cubic_ang 703.07

PM7_Electron_Affinity_ev 1.345

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -5.355

PM7_Electronigativity_ev 5.355

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 3.5755642144638404

OPENEYE_Name 5-heptyl-7-[(2~{S},3~{R},4~{S},5~{S},6~{S})-3-hydroxy-5-methoxy-6-methyl-4-(5-methyl-1~{H}-pyrrole-2-carbonyl)oxy-tetrahydropyran-2-yl]oxy-8-methyl-2-oxo-chromene-3-carboxylic acid

SMILES c1cc([nH]c1C(=O)OC2C(C(OC(C2O)Oc3cc(c4c(c3C)oc(=O)c(c4)C(=O)O)CCCCCCC)C)OC)C

Canonical_SMILES CCCCCCCc1cc(O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)c2ccc([nH]2)C)OC)c(c2c1cc(C(=O)O)c(=O)o2)C

InChI 1/C31H39NO10/c1-6-7-8-9-10-11-19-14-23(17(3)25-20(19)15-21(28(34)35)29(36)41-25)40-31-24(33)27(26(38-5)18(4)39-31)42-30(37)22-13-12-16(2)32-22/h12-15,18,24,26-27,31-33H,6-11H2,1-5H3,(H,34,35)/f/h34H

InChI_3D 1S/C31H39NO10/c1-6-7-8-9-10-11-19-14-23(17(3)25-20(19)15-21(28(34)35)29(36)41-25)40-31-24(33)27(26(38-5)18(4)39-31)42-30(37)22-13-12-16(2)32-22/h12-15,18,24,26-27,31-33H,6-11H2,1-5H3,(H,34,35)/t18-,24+,26-,27-,31-/m0/s1

AuxInfo 1/1/N:24,22,21,23,25,27,29,31,30,28,26,2,1,3,11,10,6,19,5,4,12,9,8,18,7,17,16,15,13,14,20,32,39,35,38,33,34,42,37,40,36,41/E:(34,35)/F:24,22,21,23,25,27,29,31,30,28,26,2,1,3,11,10,6,19,5,4,12,9,8,18,7,17,16,15,13,14,20,32,39,38,35,33,34,42,37,40,36,41/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3s4;;d4s6;s3d6;d1;d2;s4;d11;s12;s9;s12;;s16;s16;s17;s18;s6;s10;s19;;;s5;s24;s26;s27;s28;s29s30;s9s10;d13;d14;d15;s7s13;s19s20;s15;s18;s8s20;s14s16;s17s25;s1;s2;s3;s11;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s38;s39;/rC:;1.0015,0,0;-3.7709,-.5418,0;-4.2956,-2.1966,0;-3.5594,-1.5198,0;-5.4765,-.9104,0;-5.2556,-1.8929,0;-4.7293,-.2372,0;-.3065,.9518,0;1.3133,.9518,0;-4.0798,-3.1746,0;-4.8205,-3.8557,0;-5.7806,-3.5518,0;-1.2577,1.2604,0;-4.6038,-4.8319,0;-3.1306,2.7786,0;-3.9165,3.397,0;-3.2674,1.788,0;-4.8487,3.0209,0;-4.1996,1.4119,0;-6.4294,-.6072,0;2.2648,1.2595,0;-6.5979,2.9677,0;-1.9097,-6.2399,0;-1.8682,5.232,0;-2.6063,-1.8223,0;-1.6073,-5.2867,0;-1.6531,-2.1248,0;-1.3048,-4.3335,0;-.6999,-2.4272,0;-1.0024,-3.3804,0;.5008,1.5426,0;-6.5179,-4.2274,0;-2.0006,.591,0;-3.6499,-5.1323,0;-6,-2.5669,0;-4.995,2.0265,0;-5.3408,-5.5077,0;-3.0591,.8099,0;-4.9405,.7403,0;-1.466,2.2385,0;-2.6131,4.5647,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.4009,-.2054,0;-3.6028,-3.3247,0;-2.8952,3.2197,0;-4.1808,3.8214,0;-2.7678,1.8061,0;-4.9514,3.5103,0;-3.9341,.9883,0;-6.2777,-.1307,0;-6.581,-1.0836,0;-6.9058,-.4555,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-6.6131,3.4675,0;-6.5827,2.468,0;-7.0976,2.9525,0;-2.3863,-6.0886,0;-1.4331,-6.3911,0;-2.061,-6.7164,0;-1.5346,4.8596,0;-1.4958,5.5656,0;-2.2019,5.6044,0;-2.7575,-2.2989,0;-2.455,-1.3457,0;-1.1307,-5.4379,0;-2.0839,-5.1355,0;-1.8043,-2.6013,0;-1.5019,-1.6482,0;-.8282,-4.4848,0;-1.7814,-4.1823,0;-.5487,-1.9506,0;-.2233,-2.5784,0;-.5258,-3.5316,0;-1.479,-3.2291,0;.5,2.0426,0;-5.2324,-5.9958,0;-2.5835,.6556,0;

Duplicates CHEMBL100376

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100376.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100376.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100376.sdf

Formula	C₃₁H₃₉NO₁₀
MW	585.65
InChIKey	WAKADZOGFCSAQF-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	5
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.01
logP	4.6741
PSA	157.52
MR	154.886
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.57482
PM7_Total_Energy_ev	-7473.57538
PM7_Electronic_Energy_ev	-73889.30967
PM7_Dipole_Debye	10.39248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	-1.345
PM7_COSMO_Area_square_ang	598.1
PM7_COSMO_Volue_cubic_ang	703.07
PM7_Electron_Affinity_ev	1.345
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-5.355
PM7_Electronigativity_ev	5.355
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	3.5755642144638404
OPENEYE_Name	5-heptyl-7-[(2~{S},3~{R},4~{S},5~{S},6~{S})-3-hydroxy-5-methoxy-6-methyl-4-(5-methyl-1~{H}-pyrrole-2-carbonyl)oxy-tetrahydropyran-2-yl]oxy-8-methyl-2-oxo-chromene-3-carboxylic acid
SMILES	c1cc([nH]c1C(=O)OC2C(C(OC(C2O)Oc3cc(c4c(c3C)oc(=O)c(c4)C(=O)O)CCCCCCC)C)OC)C
Canonical_SMILES	CCCCCCCc1cc(O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)c2ccc([nH]2)C)OC)c(c2c1cc(C(=O)O)c(=O)o2)C
InChI	1/C31H39NO10/c1-6-7-8-9-10-11-19-14-23(17(3)25-20(19)15-21(28(34)35)29(36)41-25)40-31-24(33)27(26(38-5)18(4)39-31)42-30(37)22-13-12-16(2)32-22/h12-15,18,24,26-27,31-33H,6-11H2,1-5H3,(H,34,35)/f/h34H
InChI_3D	1S/C31H39NO10/c1-6-7-8-9-10-11-19-14-23(17(3)25-20(19)15-21(28(34)35)29(36)41-25)40-31-24(33)27(26(38-5)18(4)39-31)42-30(37)22-13-12-16(2)32-22/h12-15,18,24,26-27,31-33H,6-11H2,1-5H3,(H,34,35)/t18-,24+,26-,27-,31-/m0/s1
AuxInfo	1/1/N:24,22,21,23,25,27,29,31,30,28,26,2,1,3,11,10,6,19,5,4,12,9,8,18,7,17,16,15,13,14,20,32,39,35,38,33,34,42,37,40,36,41/E:(34,35)/F:24,22,21,23,25,27,29,31,30,28,26,2,1,3,11,10,6,19,5,4,12,9,8,18,7,17,16,15,13,14,20,32,39,38,35,33,34,42,37,40,36,41/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3s4;;d4s6;s3d6;d1;d2;s4;d11;s12;s9;s12;;s16;s16;s17;s18;s6;s10;s19;;;s5;s24;s26;s27;s28;s29s30;s9s10;d13;d14;d15;s7s13;s19s20;s15;s18;s8s20;s14s16;s17s25;s1;s2;s3;s11;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s38;s39;/rC:;1.0015,0,0;-3.7709,-.5418,0;-4.2956,-2.1966,0;-3.5594,-1.5198,0;-5.4765,-.9104,0;-5.2556,-1.8929,0;-4.7293,-.2372,0;-.3065,.9518,0;1.3133,.9518,0;-4.0798,-3.1746,0;-4.8205,-3.8557,0;-5.7806,-3.5518,0;-1.2577,1.2604,0;-4.6038,-4.8319,0;-3.1306,2.7786,0;-3.9165,3.397,0;-3.2674,1.788,0;-4.8487,3.0209,0;-4.1996,1.4119,0;-6.4294,-.6072,0;2.2648,1.2595,0;-6.5979,2.9677,0;-1.9097,-6.2399,0;-1.8682,5.232,0;-2.6063,-1.8223,0;-1.6073,-5.2867,0;-1.6531,-2.1248,0;-1.3048,-4.3335,0;-.6999,-2.4272,0;-1.0024,-3.3804,0;.5008,1.5426,0;-6.5179,-4.2274,0;-2.0006,.591,0;-3.6499,-5.1323,0;-6,-2.5669,0;-4.995,2.0265,0;-5.3408,-5.5077,0;-3.0591,.8099,0;-4.9405,.7403,0;-1.466,2.2385,0;-2.6131,4.5647,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.4009,-.2054,0;-3.6028,-3.3247,0;-2.8952,3.2197,0;-4.1808,3.8214,0;-2.7678,1.8061,0;-4.9514,3.5103,0;-3.9341,.9883,0;-6.2777,-.1307,0;-6.581,-1.0836,0;-6.9058,-.4555,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-6.6131,3.4675,0;-6.5827,2.468,0;-7.0976,2.9525,0;-2.3863,-6.0886,0;-1.4331,-6.3911,0;-2.061,-6.7164,0;-1.5346,4.8596,0;-1.4958,5.5656,0;-2.2019,5.6044,0;-2.7575,-2.2989,0;-2.455,-1.3457,0;-1.1307,-5.4379,0;-2.0839,-5.1355,0;-1.8043,-2.6013,0;-1.5019,-1.6482,0;-.8282,-4.4848,0;-1.7814,-4.1823,0;-.5487,-1.9506,0;-.2233,-2.5784,0;-.5258,-3.5316,0;-1.479,-3.2291,0;.5,2.0426,0;-5.2324,-5.9958,0;-2.5835,.6556,0;
Duplicates	CHEMBL100376
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100376.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100376.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100376.sdf