CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104213_s0 (4359)

Formula C₂₇H₃₅NO₈

MW 501.58

InChIKey YRHPZJSPESXYGS-UQAIWMAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.88

logP 2.4817

PSA 145.55

MR 135.836

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.18237

PM7_Total_Energy_ev -6337.09454

PM7_Electronic_Energy_ev -54035.04185

PM7_Dipole_Debye 7.15696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 527.26

PM7_COSMO_Volue_cubic_ang 601.04

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 3.1148264529970096

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[[(2~{E},4~{E},6~{E},8~{E})-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoyl]amino]tetrahydropyran-2-carboxylic acid

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

Canonical_SMILES COc1cc(C)c(c(c1C)C)/C=C/C(=C/C=C/C(=C/C(=O)N[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)/C)/C

InChI 1/C27H35NO8/c1-14(10-11-19-16(3)13-20(35-6)18(5)17(19)4)8-7-9-15(2)12-21(29)28-26-24(32)22(30)23(31)25(36-26)27(33)34/h7-13,22-26,30-32H,1-6H3,(H,28,29)(H,33,34)/f/h28,33H

InChI_3D 1S/C27H35NO8/c1-14(10-11-19-16(3)13-20(35-6)18(5)17(19)4)8-7-9-15(2)12-21(29)28-26-24(32)22(30)23(31)25(36-26)27(33)34/h7-13,22-26,30-32H,1-6H3,(H,28,29)(H,33,34)/b9-7+,11-10+,14-8+,15-12+/t22-,23+,24-,25-,26-/m0/s1

AuxInfo 1/1/N:25,26,22,23,24,27,9,11,10,8,7,12,1,13,14,3,4,5,2,6,15,19,18,20,17,21,16,28,29,34,33,35,30,32,36,31/E:(33,34)/F:25,26,22,23,24,27,9,11,10,8,7,12,1,13,14,3,4,5,2,6,15,19,18,20,17,21,16,28,29,34,33,35,32,30,36,31/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;s1d5;s2;w7;;w9;s9;;s8w11;s10w12;s12;;s16;s17;s18;s19;s20;s3;s4;s5;s13;s14;;s15s21;d15;d16;s17s21;s16;s18;s19;s20;s6s27;s1;s7;s8;s9;s10;s11;s12;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s32;s33;s34;s35;/rC:-6.0646,7.1205,0;-4.4364,6.5208,0;-5.074,7.2912,0;-4.7794,5.5814,0;-5.77,5.4107,0;-6.4176,6.1794,0;-2.7118,6.8179,0;-2.0721,6.0493,0;.5387,5.6203,0;1.1784,4.8517,0;-.4468,5.4505,0;2.8037,4.2529,0;-1.0866,6.2191,0;2.1639,5.0215,0;2.458,3.3146,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-4.7269,8.229,0;-4.1385,4.8137,0;-6.3702,3.7669,0;-.7409,7.1574,0;2.5096,5.9598,0;-7.7488,5.0713,0;1.4725,3.1448,0;3.0978,2.546,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-7.4031,6.0097,0;-6.3833,7.5058,0;-2.539,7.287,0;-2.2449,5.5801,0;.7115,6.0894,0;1.0056,4.3825,0;-.6197,4.9813,0;3.2964,4.3378,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-5.1958,8.4026,0;-4.258,8.0555,0;-4.5534,8.698,0;-4.5224,4.4933,0;-3.7547,5.1342,0;-3.8181,4.4299,0;-6.8399,3.9383,0;-5.9005,3.5954,0;-6.5417,3.2972,0;-1.21,7.3303,0;-.2717,6.9845,0;-.568,7.6266,0;2.9788,5.787,0;2.0405,6.1327,0;2.6825,6.429,0;-7.2797,4.8985,0;-8.218,5.2442,0;-7.9217,4.6022,0;1.1526,3.5291,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates CHEMBL104213_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104213_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104213_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104213_s0.sdf

Formula	C₂₇H₃₅NO₈
MW	501.58
InChIKey	YRHPZJSPESXYGS-UQAIWMAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.88
logP	2.4817
PSA	145.55
MR	135.836
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.18237
PM7_Total_Energy_ev	-6337.09454
PM7_Electronic_Energy_ev	-54035.04185
PM7_Dipole_Debye	7.15696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	527.26
PM7_COSMO_Volue_cubic_ang	601.04
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	3.1148264529970096
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[[(2~{E},4~{E},6~{E},8~{E})-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoyl]amino]tetrahydropyran-2-carboxylic acid
SMILES	c1c(c(c(c(c1OC)C)C)C=CC(=CC=CC(=CC(=O)NC2C(C(C(C(O2)C(=O)O)O)O)O)C)C)C
Canonical_SMILES	COc1cc(C)c(c(c1C)C)/C=C/C(=C/C=C/C(=C/C(=O)N[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)/C)/C
InChI	1/C27H35NO8/c1-14(10-11-19-16(3)13-20(35-6)18(5)17(19)4)8-7-9-15(2)12-21(29)28-26-24(32)22(30)23(31)25(36-26)27(33)34/h7-13,22-26,30-32H,1-6H3,(H,28,29)(H,33,34)/f/h28,33H
InChI_3D	1S/C27H35NO8/c1-14(10-11-19-16(3)13-20(35-6)18(5)17(19)4)8-7-9-15(2)12-21(29)28-26-24(32)22(30)23(31)25(36-26)27(33)34/h7-13,22-26,30-32H,1-6H3,(H,28,29)(H,33,34)/b9-7+,11-10+,14-8+,15-12+/t22-,23+,24-,25-,26-/m0/s1
AuxInfo	1/1/N:25,26,22,23,24,27,9,11,10,8,7,12,1,13,14,3,4,5,2,6,15,19,18,20,17,21,16,28,29,34,33,35,30,32,36,31/E:(33,34)/F:25,26,22,23,24,27,9,11,10,8,7,12,1,13,14,3,4,5,2,6,15,19,18,20,17,21,16,28,29,34,33,35,32,30,36,31/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;s1d5;s2;w7;;w9;s9;;s8w11;s10w12;s12;;s16;s17;s18;s19;s20;s3;s4;s5;s13;s14;;s15s21;d15;d16;s17s21;s16;s18;s19;s20;s6s27;s1;s7;s8;s9;s10;s11;s12;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s32;s33;s34;s35;/rC:-6.0646,7.1205,0;-4.4364,6.5208,0;-5.074,7.2912,0;-4.7794,5.5814,0;-5.77,5.4107,0;-6.4176,6.1794,0;-2.7118,6.8179,0;-2.0721,6.0493,0;.5387,5.6203,0;1.1784,4.8517,0;-.4468,5.4505,0;2.8037,4.2529,0;-1.0866,6.2191,0;2.1639,5.0215,0;2.458,3.3146,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-4.7269,8.229,0;-4.1385,4.8137,0;-6.3702,3.7669,0;-.7409,7.1574,0;2.5096,5.9598,0;-7.7488,5.0713,0;1.4725,3.1448,0;3.0978,2.546,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;-7.4031,6.0097,0;-6.3833,7.5058,0;-2.539,7.287,0;-2.2449,5.5801,0;.7115,6.0894,0;1.0056,4.3825,0;-.6197,4.9813,0;3.2964,4.3378,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-5.1958,8.4026,0;-4.258,8.0555,0;-4.5534,8.698,0;-4.5224,4.4933,0;-3.7547,5.1342,0;-3.8181,4.4299,0;-6.8399,3.9383,0;-5.9005,3.5954,0;-6.5417,3.2972,0;-1.21,7.3303,0;-.2717,6.9845,0;-.568,7.6266,0;2.9788,5.787,0;2.0405,6.1327,0;2.6825,6.429,0;-7.2797,4.8985,0;-8.218,5.2442,0;-7.9217,4.6022,0;1.1526,3.5291,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	CHEMBL104213_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104213_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104213_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104213_s0.sdf