CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31852_s0_t0 (9837)

Formula C₂₆H₃₃NO₄

MW 423.55

InChIKey OHRSQSHXRITGEV-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 5.2741

PSA 86.63

MR 129.443

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.28764

PM7_Total_Energy_ev -5006.48009

PM7_Electronic_Energy_ev -40887.2247

PM7_Dipole_Debye 1.87298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -1.344

PM7_COSMO_Area_square_ang 488.88

PM7_COSMO_Volue_cubic_ang 548.99

PM7_Electron_Affinity_ev 1.344

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -5.1685

PM7_Electronigativity_ev 5.1685

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 3.4924032226434827

OPENEYE_Name (3~{E},5~{R})-5-[(4-hydroxyphenyl)methyl]-3-[(2~{E},4~{E},6~{E},8~{R},10~{R})-1-hydroxy-6,8,10-trimethyl-dodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione

SMILES c1cc(ccc1CC2C(=O)C(=C(C=CC=CC(=CC(C)CC(C)CC)C)O)C(=O)N2)O

Canonical_SMILES CC[C@H](C[C@H](/C=C(/C=C/C=C/C(=C/1C(=O)N[C@@H](C1=O)Cc1ccc(cc1)O)/O)C)C)C

InChI 1/C26H33NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(27-26(24)31)16-20-10-12-21(28)13-11-20/h6-13,15,17,19,22,28-29H,5,14,16H2,1-4H3,(H,27,31)/f/h27H

InChI_3D 1S/C26H33NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(27-26(24)31)16-20-10-12-21(28)13-11-20/h6-13,15,17,19,22,28-29H,5,14,16H2,1-4H3,(H,27,31)/b8-6+,9-7+,18-15+,24-23+/t17-,19-,22-/m1/s1

AuxInfo 1/1/N:19,21,18,20,23,11,10,13,12,1,2,3,4,24,14,22,26,16,25,5,6,17,15,7,8,9,27,30,31,28,29/E:(10,11)(12,13)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;s10;w10;w11;;w7s12;s13w14;s8;s16;;;;s5s17;s19;;s14s20s24;s21s23s24;s9s17;d8;d9;s6;s15;s1;s2;s3;s4;s10;s11;s12;s13;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;s31;/rC:4.632,.4177,0;3.9235,-1.1661,0;5.5495,.0072,0;4.8411,-1.5766,0;3.8236,-.1711,0;5.6588,-.992,0;;1.0015,0,0;-.3065,.9518,0;.8111,-1.8282,0;1.2166,-2.7422,0;-.1833,-1.7223,0;2.211,-2.8481,0;2.0277,-4.5704,0;-.5888,-.8082,0;2.6165,-3.7621,0;1.3133,.9518,0;3.6109,-3.868,0;5.0725,-6.5016,0;1.5191,-5.89,0;3.6498,-8.2267,0;2.9108,.2372,0;4.1584,-6.9071,0;2.8388,-6.3985,0;2.4332,-5.4845,0;3.2443,-7.3126,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;6.5716,-1.4003,0;-1.5832,-.7024,0;4.5798,.9149,0;3.5181,-1.4587,0;5.9537,.3016,0;4.891,-2.0741,0;1.1055,-1.424,0;.9222,-3.1464,0;-.4777,-2.1264,0;2.5054,-2.4439,0;1.5305,-4.5175,0;1.5638,1.3845,0;3.6638,-3.3708,0;3.558,-4.3652,0;4.1081,-3.9209,0;4.8697,-6.0445,0;5.2752,-6.9586,0;5.5295,-6.2988,0;1.7219,-6.347,0;1.3164,-5.433,0;1.0621,-6.0928,0;3.1928,-8.4295,0;4.1069,-8.0239,0;3.8526,-8.6837,0;2.7066,-.2192,0;3.1149,.6937,0;4.3611,-7.3641,0;3.9556,-6.45,0;3.2958,-6.1958,0;2.3817,-6.6013,0;2.8903,-5.2817,0;2.7873,-7.5154,0;.5,2.0426,0;6.9766,-1.1071,0;-1.786,-.2454,0;

Duplicates ChEBI31852_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31852_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31852_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31852_s0_t0.sdf

Formula	C₂₆H₃₃NO₄
MW	423.55
InChIKey	OHRSQSHXRITGEV-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	5.2741
PSA	86.63
MR	129.443
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.28764
PM7_Total_Energy_ev	-5006.48009
PM7_Electronic_Energy_ev	-40887.2247
PM7_Dipole_Debye	1.87298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-1.344
PM7_COSMO_Area_square_ang	488.88
PM7_COSMO_Volue_cubic_ang	548.99
PM7_Electron_Affinity_ev	1.344
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-5.1685
PM7_Electronigativity_ev	5.1685
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	3.4924032226434827
OPENEYE_Name	(3~{E},5~{R})-5-[(4-hydroxyphenyl)methyl]-3-[(2~{E},4~{E},6~{E},8~{R},10~{R})-1-hydroxy-6,8,10-trimethyl-dodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione
SMILES	c1cc(ccc1CC2C(=O)C(=C(C=CC=CC(=CC(C)CC(C)CC)C)O)C(=O)N2)O
Canonical_SMILES	CC[C@H](C[C@H](/C=C(/C=C/C=C/C(=C/1C(=O)N[C@@H](C1=O)Cc1ccc(cc1)O)/O)C)C)C
InChI	1/C26H33NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(27-26(24)31)16-20-10-12-21(28)13-11-20/h6-13,15,17,19,22,28-29H,5,14,16H2,1-4H3,(H,27,31)/f/h27H
InChI_3D	1S/C26H33NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(27-26(24)31)16-20-10-12-21(28)13-11-20/h6-13,15,17,19,22,28-29H,5,14,16H2,1-4H3,(H,27,31)/b8-6+,9-7+,18-15+,24-23+/t17-,19-,22-/m1/s1
AuxInfo	1/1/N:19,21,18,20,23,11,10,13,12,1,2,3,4,24,14,22,26,16,25,5,6,17,15,7,8,9,27,30,31,28,29/E:(10,11)(12,13)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;s10;w10;w11;;w7s12;s13w14;s8;s16;;;;s5s17;s19;;s14s20s24;s21s23s24;s9s17;d8;d9;s6;s15;s1;s2;s3;s4;s10;s11;s12;s13;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;s31;/rC:4.632,.4177,0;3.9235,-1.1661,0;5.5495,.0072,0;4.8411,-1.5766,0;3.8236,-.1711,0;5.6588,-.992,0;;1.0015,0,0;-.3065,.9518,0;.8111,-1.8282,0;1.2166,-2.7422,0;-.1833,-1.7223,0;2.211,-2.8481,0;2.0277,-4.5704,0;-.5888,-.8082,0;2.6165,-3.7621,0;1.3133,.9518,0;3.6109,-3.868,0;5.0725,-6.5016,0;1.5191,-5.89,0;3.6498,-8.2267,0;2.9108,.2372,0;4.1584,-6.9071,0;2.8388,-6.3985,0;2.4332,-5.4845,0;3.2443,-7.3126,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;6.5716,-1.4003,0;-1.5832,-.7024,0;4.5798,.9149,0;3.5181,-1.4587,0;5.9537,.3016,0;4.891,-2.0741,0;1.1055,-1.424,0;.9222,-3.1464,0;-.4777,-2.1264,0;2.5054,-2.4439,0;1.5305,-4.5175,0;1.5638,1.3845,0;3.6638,-3.3708,0;3.558,-4.3652,0;4.1081,-3.9209,0;4.8697,-6.0445,0;5.2752,-6.9586,0;5.5295,-6.2988,0;1.7219,-6.347,0;1.3164,-5.433,0;1.0621,-6.0928,0;3.1928,-8.4295,0;4.1069,-8.0239,0;3.8526,-8.6837,0;2.7066,-.2192,0;3.1149,.6937,0;4.3611,-7.3641,0;3.9556,-6.45,0;3.2958,-6.1958,0;2.3817,-6.6013,0;2.8903,-5.2817,0;2.7873,-7.5154,0;.5,2.0426,0;6.9766,-1.1071,0;-1.786,-.2454,0;
Duplicates	ChEBI31852_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31852_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31852_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31852_s0_t0.sdf