CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31852_s0_t1 (9838)

Formula C₂₆H₃₃NO₄

MW 423.55

InChIKey RVSPZSQSJFWMKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 6.036

PSA 93.55

MR 127.578

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.28461

PM7_Total_Energy_ev -5005.77737

PM7_Electronic_Energy_ev -40949.19862

PM7_Dipole_Debye 5.13749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.471

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 489.69

PM7_COSMO_Volue_cubic_ang 550.45

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 8.471

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 2.724631692684815

OPENEYE_Name (2~{E},4~{E},6~{E},8~{R},10~{R})-1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1~{H}-pyrrol-3-yl]-6,8,10-trimethyl-dodeca-2,4,6-trien-1-one

SMILES c1cc(ccc1Cc2c(c(c([nH]2)O)C(=O)C=CC=CC(=CC(C)CC(C)CC)C)O)O

Canonical_SMILES CC[C@H](C[C@H](/C=C(/C=C/C=C/C(=O)c1c(O)[nH]c(c1O)Cc1ccc(cc1)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/h6-13,15,17,19,27-28,30-31H,5,14,16H2,1-4H3

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/h6-13,15,17,19,27-28,30-31H,5,14,16H2,1-4H3/b8-6+,9-7+,18-15+/t17-,19-/m1/s1

AuxInfo 1/0/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)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;;s10;w10;w11;;s7s12;s13w14;d8;s16;;;;s5s17;s19;;s14s20s24;s21s23s24;s9s17;s8;s9;s6;d15;s1;s2;s3;s4;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;/rC:3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;3.2163,1.5672,0;5.1292,2.1857,0;;1.0015,0,0;-.3065,.9518,0;-2.1721,-1.5107,0;-3.1665,-1.4048,0;-1.5832,-.7024,0;-3.7553,-2.2131,0;-5.1552,-1.1932,0;-.5888,-.8082,0;-4.7497,-2.1072,0;1.3133,.9518,0;-5.3385,-2.9155,0;-10.1271,-.664,0;-6.0438,-.0929,0;-8.0325,.1187,0;2.2648,1.2595,0;-9.1328,-.7698,0;-7.144,-.9815,0;-6.1496,-1.0873,0;-8.1384,-.8757,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;6.0806,2.4934,0;-.1833,-1.7223,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;-1.9693,-1.9677,0;-3.3692,-.9478,0;-1.786,-.2454,0;-3.5525,-2.6701,0;-4.8608,-.789,0;-4.9344,-3.2099,0;-5.7427,-2.6211,0;-5.633,-3.3196,0;-10.1801,-1.1612,0;-10.0742,-.1668,0;-10.6243,-.6111,0;-6.541,-.04,0;-5.5466,-.1459,0;-5.9909,.4043,0;-7.5354,.0658,0;-8.5297,.1716,0;-7.9796,.6159,0;2.4186,.7837,0;2.1109,1.7352,0;-9.1857,-1.267,0;-9.0798,-.2726,0;-7.0911,-.4843,0;-7.1969,-1.4787,0;-6.2025,-1.5845,0;-8.1913,-1.3728,0;.5,2.0426,0;2.0856,-.7581,0;-1.6291,.9257,0;6.1853,2.9823,0;

Duplicates ChEBI31852_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31852_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31852_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31852_s0_t1.sdf

Formula	C₂₆H₃₃NO₄
MW	423.55
InChIKey	RVSPZSQSJFWMKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	6.036
PSA	93.55
MR	127.578
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.28461
PM7_Total_Energy_ev	-5005.77737
PM7_Electronic_Energy_ev	-40949.19862
PM7_Dipole_Debye	5.13749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.471
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	489.69
PM7_COSMO_Volue_cubic_ang	550.45
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	8.471
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	2.724631692684815
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{R},10~{R})-1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1~{H}-pyrrol-3-yl]-6,8,10-trimethyl-dodeca-2,4,6-trien-1-one
SMILES	c1cc(ccc1Cc2c(c(c([nH]2)O)C(=O)C=CC=CC(=CC(C)CC(C)CC)C)O)O
Canonical_SMILES	CC[C@H](C[C@H](/C=C(/C=C/C=C/C(=O)c1c(O)[nH]c(c1O)Cc1ccc(cc1)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/h6-13,15,17,19,27-28,30-31H,5,14,16H2,1-4H3
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/h6-13,15,17,19,27-28,30-31H,5,14,16H2,1-4H3/b8-6+,9-7+,18-15+/t17-,19-/m1/s1
AuxInfo	1/0/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)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;;s10;w10;w11;;s7s12;s13w14;d8;s16;;;;s5s17;s19;;s14s20s24;s21s23s24;s9s17;s8;s9;s6;d15;s1;s2;s3;s4;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;/rC:3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;3.2163,1.5672,0;5.1292,2.1857,0;;1.0015,0,0;-.3065,.9518,0;-2.1721,-1.5107,0;-3.1665,-1.4048,0;-1.5832,-.7024,0;-3.7553,-2.2131,0;-5.1552,-1.1932,0;-.5888,-.8082,0;-4.7497,-2.1072,0;1.3133,.9518,0;-5.3385,-2.9155,0;-10.1271,-.664,0;-6.0438,-.0929,0;-8.0325,.1187,0;2.2648,1.2595,0;-9.1328,-.7698,0;-7.144,-.9815,0;-6.1496,-1.0873,0;-8.1384,-.8757,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;6.0806,2.4934,0;-.1833,-1.7223,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;-1.9693,-1.9677,0;-3.3692,-.9478,0;-1.786,-.2454,0;-3.5525,-2.6701,0;-4.8608,-.789,0;-4.9344,-3.2099,0;-5.7427,-2.6211,0;-5.633,-3.3196,0;-10.1801,-1.1612,0;-10.0742,-.1668,0;-10.6243,-.6111,0;-6.541,-.04,0;-5.5466,-.1459,0;-5.9909,.4043,0;-7.5354,.0658,0;-8.5297,.1716,0;-7.9796,.6159,0;2.4186,.7837,0;2.1109,1.7352,0;-9.1857,-1.267,0;-9.0798,-.2726,0;-7.0911,-.4843,0;-7.1969,-1.4787,0;-6.2025,-1.5845,0;-8.1913,-1.3728,0;.5,2.0426,0;2.0856,-.7581,0;-1.6291,.9257,0;6.1853,2.9823,0;
Duplicates	ChEBI31852_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31852_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31852_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31852_s0_t1.sdf