CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192206_s0_t1 (105859)

Formula C₂₆H₃₃NO₆

MW 455.55

InChIKey QDNASLLIJZCMIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 5

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 3.8291

PSA 101.15

MR 128.16

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.00122

PM7_Total_Energy_ev -5594.54119

PM7_Electronic_Energy_ev -44713.63783

PM7_Dipole_Debye 4.10601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.267

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 507.97

PM7_COSMO_Volue_cubic_ang 561.81

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 8.267

PM7_Energy_Gap_ev 7.226

PM7_Global_Hardness_ev 3.613

PM7_Global_Softness_ev 0.2767783005812344

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -0.90325

PM7_Electrophilicity_ev 2.9974696927760864

OPENEYE_Name (2~{E},4~{E},6~{Z},8~{E},10~{E})-11-[(2~{R},3~{a}~{S},5~{R},6~{S},6~{a}~{S})-6-hydroxy-2-methyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-5-yl]-1-(2,4-dihydroxy-5-isopropyl-1-methyl-pyrrol-3-yl)undeca-2,4,6,8,10-pentaen-1-one

SMILES c1(c(c(n(c1O)C)C(C)C)O)C(=O)C=CC=CC=CC=CC=CC2C(C3C(O2)CC(O3)C)O

Canonical_SMILES C[C@@H]1C[C@H]2[C@@H](O1)[C@H]([C@H](O2)/C=C/C=C/C=CC=CC=CC(=O)c1c(O)n(c(c1O)C(C)C)C)O

InChI 1/C26H33NO6/c1-16(2)22-24(30)21(26(31)27(22)4)18(28)13-11-9-7-5-6-8-10-12-14-19-23(29)25-20(33-19)15-17(3)32-25/h5-14,16-17,19-20,23,25,29-31H,15H2,1-4H3

InChI_3D 1S/C26H33NO6/c1-16(2)22-24(30)21(26(31)27(22)4)18(28)13-11-9-7-5-6-8-10-12-14-19-23(29)25-20(33-19)15-17(3)32-25/h5-14,16-17,19-20,23,25,29-31H,15H2,1-4H3/b6-5-,9-7+,10-8+,13-11+,14-12+/t17-,19-,20+,23+,25-/m1/s1

AuxInfo 1/0/N:23,24,22,25,4,5,6,8,7,9,10,12,11,13,15,26,21,14,17,18,1,16,20,2,19,3,27,32,33,28,29,31,30/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;w4;s4;w6;s5;w8;s7;w10;s9;w12;s1s11;;d2;s13;s15;s18;s17s19;s15;s21;;;;s16s23s24;s3s16s25;s2;s3;s17s18;s19s21;d14;s20;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s28;s29;s33;/rC:;1.0015,0,0;-.3065,.9518,0;-.5499,-5.167,0;-1.1388,-5.9752,0;-.9555,-4.2529,0;-.3666,-3.4446,0;-2.1332,-5.8694,0;-2.722,-6.6776,0;-.7722,-2.5306,0;-.1833,-1.7223,0;-3.7164,-6.5718,0;-4.3052,-7.38,0;-.5888,-.8082,0;-6.8441,-9.3955,0;1.3133,.9518,0;-5.2996,-7.2742,0;-6.2524,-8.5822,0;-6.8393,-7.7724,0;-6.2504,-6.964,0;-7.8003,-9.0839,0;-9.5406,-8.8995,0;2.5725,.308,0;3.2163,1.5672,0;.4993,2.5426,0;2.2648,1.2595,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-5.3009,-8.2743,0;-7.7995,-8.0783,0;-1.5832,-.7024,0;-5.5365,-5.3662,0;-.0527,-5.2199,0;-.936,-6.4323,0;-1.4527,-4.2,0;.1306,-3.4976,0;-2.3359,-5.4123,0;-2.5192,-7.1347,0;-1.2693,-2.4777,0;.3139,-1.7752,0;-3.9192,-6.1148,0;-4.1025,-7.8371,0;-7.0478,-9.8521,0;-6.4113,-9.6458,0;-5.195,-6.7853,0;-5.9589,-8.987,0;-7.1317,-7.3668,0;-6.683,-6.7134,0;-7.9047,-9.5729,0;-9.4879,-8.4022,0;-9.5933,-9.3967,0;-10.0378,-8.8468,0;2.0967,.1542,0;2.7263,-.1677,0;3.0482,.4618,0;3.3701,1.0914,0;3.0624,2.0429,0;3.692,1.721,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;2.1109,1.7352,0;1.3844,-1.2663,0;-1.6291,.9257,0;-5.8299,-4.9613,0;

Duplicates ChEBI192206_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192206_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192206_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192206_s0_t1.sdf

Formula	C₂₆H₃₃NO₆
MW	455.55
InChIKey	QDNASLLIJZCMIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	5
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	3.8291
PSA	101.15
MR	128.16
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.00122
PM7_Total_Energy_ev	-5594.54119
PM7_Electronic_Energy_ev	-44713.63783
PM7_Dipole_Debye	4.10601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.267
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	507.97
PM7_COSMO_Volue_cubic_ang	561.81
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	8.267
PM7_Energy_Gap_ev	7.226
PM7_Global_Hardness_ev	3.613
PM7_Global_Softness_ev	0.2767783005812344
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-0.90325
PM7_Electrophilicity_ev	2.9974696927760864
OPENEYE_Name	(2~{E},4~{E},6~{Z},8~{E},10~{E})-11-[(2~{R},3~{a}~{S},5~{R},6~{S},6~{a}~{S})-6-hydroxy-2-methyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-5-yl]-1-(2,4-dihydroxy-5-isopropyl-1-methyl-pyrrol-3-yl)undeca-2,4,6,8,10-pentaen-1-one
SMILES	c1(c(c(n(c1O)C)C(C)C)O)C(=O)C=CC=CC=CC=CC=CC2C(C3C(O2)CC(O3)C)O
Canonical_SMILES	C[C@@H]1C[C@H]2[C@@H](O1)[C@H]([C@H](O2)/C=C/C=C/C=CC=CC=CC(=O)c1c(O)n(c(c1O)C(C)C)C)O
InChI	1/C26H33NO6/c1-16(2)22-24(30)21(26(31)27(22)4)18(28)13-11-9-7-5-6-8-10-12-14-19-23(29)25-20(33-19)15-17(3)32-25/h5-14,16-17,19-20,23,25,29-31H,15H2,1-4H3
InChI_3D	1S/C26H33NO6/c1-16(2)22-24(30)21(26(31)27(22)4)18(28)13-11-9-7-5-6-8-10-12-14-19-23(29)25-20(33-19)15-17(3)32-25/h5-14,16-17,19-20,23,25,29-31H,15H2,1-4H3/b6-5-,9-7+,10-8+,13-11+,14-12+/t17-,19-,20+,23+,25-/m1/s1
AuxInfo	1/0/N:23,24,22,25,4,5,6,8,7,9,10,12,11,13,15,26,21,14,17,18,1,16,20,2,19,3,27,32,33,28,29,31,30/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;w4;s4;w6;s5;w8;s7;w10;s9;w12;s1s11;;d2;s13;s15;s18;s17s19;s15;s21;;;;s16s23s24;s3s16s25;s2;s3;s17s18;s19s21;d14;s20;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s28;s29;s33;/rC:;1.0015,0,0;-.3065,.9518,0;-.5499,-5.167,0;-1.1388,-5.9752,0;-.9555,-4.2529,0;-.3666,-3.4446,0;-2.1332,-5.8694,0;-2.722,-6.6776,0;-.7722,-2.5306,0;-.1833,-1.7223,0;-3.7164,-6.5718,0;-4.3052,-7.38,0;-.5888,-.8082,0;-6.8441,-9.3955,0;1.3133,.9518,0;-5.2996,-7.2742,0;-6.2524,-8.5822,0;-6.8393,-7.7724,0;-6.2504,-6.964,0;-7.8003,-9.0839,0;-9.5406,-8.8995,0;2.5725,.308,0;3.2163,1.5672,0;.4993,2.5426,0;2.2648,1.2595,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;-5.3009,-8.2743,0;-7.7995,-8.0783,0;-1.5832,-.7024,0;-5.5365,-5.3662,0;-.0527,-5.2199,0;-.936,-6.4323,0;-1.4527,-4.2,0;.1306,-3.4976,0;-2.3359,-5.4123,0;-2.5192,-7.1347,0;-1.2693,-2.4777,0;.3139,-1.7752,0;-3.9192,-6.1148,0;-4.1025,-7.8371,0;-7.0478,-9.8521,0;-6.4113,-9.6458,0;-5.195,-6.7853,0;-5.9589,-8.987,0;-7.1317,-7.3668,0;-6.683,-6.7134,0;-7.9047,-9.5729,0;-9.4879,-8.4022,0;-9.5933,-9.3967,0;-10.0378,-8.8468,0;2.0967,.1542,0;2.7263,-.1677,0;3.0482,.4618,0;3.3701,1.0914,0;3.0624,2.0429,0;3.692,1.721,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;2.1109,1.7352,0;1.3844,-1.2663,0;-1.6291,.9257,0;-5.8299,-4.9613,0;
Duplicates	ChEBI192206_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192206_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192206_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192206_s0_t1.sdf