CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102828_s0 (2942)

Formula C₂₇H₃₇NO₇

MW 487.59

InChIKey HHGCWLZPITVHKZ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 2.3894

PSA 128.48

MR 135.226

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.1053

PM7_Total_Energy_ev -6068.32124

PM7_Electronic_Energy_ev -51695.85853

PM7_Dipole_Debye 7.07801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 534.7

PM7_COSMO_Volue_cubic_ang 603.26

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -4.796

PM7_Electronigativity_ev 4.796

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 2.9633620200979127

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E})-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-~{N}-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]nona-2,4,6,8-tetraenamide

SMILES c1c(c(c(c(c1OC)C)C)C=CC(=CC=CC(=CC(=O)NC2C(C(C(C(O2)CO)O)O)O)C)C)C

Canonical_SMILES OC[C@H]1O[C@@H](NC(=O)/C=C(/C=C/C=C(/C=C/c2c(C)cc(c(c2C)C)OC)C)C)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C27H37NO7/c1-15(10-11-20-17(3)13-21(34-6)19(5)18(20)4)8-7-9-16(2)12-23(30)28-27-26(33)25(32)24(31)22(14-29)35-27/h7-13,22,24-27,29,31-33H,14H2,1-6H3,(H,28,30)/f/h28H

InChI_3D 1S/C27H37NO7/c1-15(10-11-20-17(3)13-21(34-6)19(5)18(20)4)8-7-9-16(2)12-23(30)28-27-26(33)25(32)24(31)22(14-29)35-27/h7-13,22,24-27,29,31-33H,14H2,1-6H3,(H,28,30)/b9-7+,11-10+,15-8+,16-12+/t22-,24+,25+,26-,27-/m1/s1

AuxInfo 1/1/N:24,25,21,22,23,26,9,11,10,8,7,12,1,27,13,14,3,4,5,2,6,19,15,17,16,18,20,28,34,29,32,31,33,35,30/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;s1d5;s2;w7;;w9;s9;;s8w11;s10w12;s12;;s16;s16;s17;s18;s3;s4;s5;s13;s14;;s19;s15s20;d15;s19s20;s16;s17;s18;s27;s6s26;s1;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s31;s32;s33;s34;/rC:7.1598,-3.3467,0;5.5317,-2.7468,0;6.5167,-2.5742,0;5.1832,-3.6842,0;5.8263,-4.4567,0;6.8178,-4.2919,0;4.4121,-1.4018,0;4.7578,-.4635,0;3.8239,2.012,0;4.1697,2.9504,0;4.4637,1.2435,0;2.5444,3.5492,0;4.118,.3051,0;3.5299,3.7189,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.861,-1.6353,0;4.1975,-3.8525,0;5.2165,-6.097,0;3.1325,.1353,0;3.8756,4.6573,0;7.1119,-5.9988,0;-1.4725,3.1448,0;1.2132,2.441,0;2.8385,1.8422,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;7.4576,-5.0605,0;7.6523,-3.2604,0;3.9193,-1.4867,0;5.2505,-.3786,0;3.3312,1.9271,0;4.6624,3.0352,0;4.9565,1.3283,0;2.2245,3.9334,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.3916,-1.4631,0;7.3304,-1.8075,0;7.0332,-1.1659,0;4.2816,-4.3454,0;4.1133,-3.3596,0;3.7046,-3.9367,0;5.6851,-6.2713,0;4.7478,-5.9228,0;5.0422,-6.5657,0;3.2174,-.3574,0;3.0476,.6281,0;2.6398,.0505,0;3.4064,4.8301,0;4.3448,4.4844,0;4.0485,5.1264,0;6.6427,-5.826,0;7.5811,-6.1717,0;6.939,-6.468,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.8933,2.8253,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.0239,1.1399,0;-2.311,4.168,0;

Duplicates CHEMBL102828_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102828_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102828_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102828_s0.sdf

Formula	C₂₇H₃₇NO₇
MW	487.59
InChIKey	HHGCWLZPITVHKZ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	2.3894
PSA	128.48
MR	135.226
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.1053
PM7_Total_Energy_ev	-6068.32124
PM7_Electronic_Energy_ev	-51695.85853
PM7_Dipole_Debye	7.07801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	534.7
PM7_COSMO_Volue_cubic_ang	603.26
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-4.796
PM7_Electronigativity_ev	4.796
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	2.9633620200979127
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-~{N}-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]nona-2,4,6,8-tetraenamide
SMILES	c1c(c(c(c(c1OC)C)C)C=CC(=CC=CC(=CC(=O)NC2C(C(C(C(O2)CO)O)O)O)C)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](NC(=O)/C=C(/C=C/C=C(/C=C/c2c(C)cc(c(c2C)C)OC)C)C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C27H37NO7/c1-15(10-11-20-17(3)13-21(34-6)19(5)18(20)4)8-7-9-16(2)12-23(30)28-27-26(33)25(32)24(31)22(14-29)35-27/h7-13,22,24-27,29,31-33H,14H2,1-6H3,(H,28,30)/f/h28H
InChI_3D	1S/C27H37NO7/c1-15(10-11-20-17(3)13-21(34-6)19(5)18(20)4)8-7-9-16(2)12-23(30)28-27-26(33)25(32)24(31)22(14-29)35-27/h7-13,22,24-27,29,31-33H,14H2,1-6H3,(H,28,30)/b9-7+,11-10+,15-8+,16-12+/t22-,24+,25+,26-,27-/m1/s1
AuxInfo	1/1/N:24,25,21,22,23,26,9,11,10,8,7,12,1,27,13,14,3,4,5,2,6,19,15,17,16,18,20,28,34,29,32,31,33,35,30/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;s1d5;s2;w7;;w9;s9;;s8w11;s10w12;s12;;s16;s16;s17;s18;s3;s4;s5;s13;s14;;s19;s15s20;d15;s19s20;s16;s17;s18;s27;s6s26;s1;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s31;s32;s33;s34;/rC:7.1598,-3.3467,0;5.5317,-2.7468,0;6.5167,-2.5742,0;5.1832,-3.6842,0;5.8263,-4.4567,0;6.8178,-4.2919,0;4.4121,-1.4018,0;4.7578,-.4635,0;3.8239,2.012,0;4.1697,2.9504,0;4.4637,1.2435,0;2.5444,3.5492,0;4.118,.3051,0;3.5299,3.7189,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.861,-1.6353,0;4.1975,-3.8525,0;5.2165,-6.097,0;3.1325,.1353,0;3.8756,4.6573,0;7.1119,-5.9988,0;-1.4725,3.1448,0;1.2132,2.441,0;2.8385,1.8422,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;7.4576,-5.0605,0;7.6523,-3.2604,0;3.9193,-1.4867,0;5.2505,-.3786,0;3.3312,1.9271,0;4.6624,3.0352,0;4.9565,1.3283,0;2.2245,3.9334,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.3916,-1.4631,0;7.3304,-1.8075,0;7.0332,-1.1659,0;4.2816,-4.3454,0;4.1133,-3.3596,0;3.7046,-3.9367,0;5.6851,-6.2713,0;4.7478,-5.9228,0;5.0422,-6.5657,0;3.2174,-.3574,0;3.0476,.6281,0;2.6398,.0505,0;3.4064,4.8301,0;4.3448,4.4844,0;4.0485,5.1264,0;6.6427,-5.826,0;7.5811,-6.1717,0;6.939,-6.468,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.8933,2.8253,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.0239,1.1399,0;-2.311,4.168,0;
Duplicates	CHEMBL102828_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102828_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102828_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102828_s0.sdf