CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182893_s0_p0_t1 (97818)

Formula C₂₁H₂₇NO₅

MW 373.45

InChIKey HLXHEGJDRGOBJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 4.0244

PSA 113.78

MR 105.653

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.83424

PM7_Total_Energy_ev -4606.42131

PM7_Electronic_Energy_ev -36998.51035

PM7_Dipole_Debye 5.35542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 406.5

PM7_COSMO_Volue_cubic_ang 466.56

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.742

PM7_Global_Hardness_ev 4.371

PM7_Global_Softness_ev 0.22878059940517045

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -1.09275

PM7_Electrophilicity_ev 2.285621139327385

OPENEYE_Name (~{E},2~{R},4~{R})-1-[2,4-dihydroxy-5-[(~{S})-hydroxy-(4-hydroxyphenyl)methyl]-1~{H}-pyrrol-3-yl]-2,4-dimethyl-oct-6-en-1-one

SMILES c1cc(ccc1C(c2c(c(c([nH]2)O)C(=O)C(C)CC(C)CC=CC)O)O)O

Canonical_SMILES C/C=C/C[C@H](C[C@H](C(=O)c1c(O)[nH]c(c1O)[C@H](c1ccc(cc1)O)O)C)C

InChI 1/C21H27NO5/c1-4-5-6-12(2)11-13(3)18(24)16-20(26)17(22-21(16)27)19(25)14-7-9-15(23)10-8-14/h4-5,7-10,12-13,19,22-23,25-27H,6,11H2,1-3H3

InChI_3D 1S/C21H27NO5/c1-4-5-6-12(2)11-13(3)18(24)16-20(26)17(22-21(16)27)19(25)14-7-9-15(23)10-8-14/h4-5,7-10,12-13,19,22-23,25-27H,6,11H2,1-3H3/b5-4+/t12-,13-,19+/m1/s1

AuxInfo 1/0/N:14,16,15,11,12,17,1,2,3,4,18,21,20,6,7,5,9,13,19,8,10,22,24,23,27,25,26/E:(7,8)(9,10)/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d8;d5;;w11;s5;s11;;;s12;;s6s9;s13s15s18;s16s17s18;s9s10;d13;s7;s8;s10;s19;s1;s2;s3;s4;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s25;s26;s27;/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;1.3133,.9518,0;-.3065,.9518,0;1.9916,-6.0907,0;.9972,-5.9848,0;-1.0305,-1.4144,0;2.3971,-7.0047,0;-1.539,-2.734,0;-.7279,-4.5622,0;.5917,-5.0707,0;-.2194,-3.2426,0;2.2648,1.2595,0;-.6249,-2.3285,0;.1861,-4.1567,0;.5008,1.5426,0;-2.0249,-1.3086,0;6.0806,2.4934,0;1.5883,-.8097,0;-1.2577,1.2604,0;1.9571,2.211,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;2.286,-5.6865,0;.7028,-6.3889,0;2.8542,-6.802,0;1.9401,-7.2075,0;2.5999,-7.4618,0;-1.3363,-3.1911,0;-1.7418,-2.277,0;-1.9961,-2.9368,0;-.9307,-4.1052,0;-.5252,-5.0192,0;-1.185,-4.765,0;1.0487,-4.868,0;.1346,-5.2735,0;-.6764,-3.4454,0;.2376,-3.0398,0;2.4186,.7837,0;-.1679,-2.1257,0;.6432,-3.9539,0;.5,2.0426,0;6.1853,2.9823,0;2.0856,-.7581,0;-1.6291,.9257,0;1.4682,2.3156,0;

Duplicates ChEBI182893_s0_p0_t1;ChEBI182893_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182893_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182893_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182893_s0_p0_t1.sdf

Formula	C₂₁H₂₇NO₅
MW	373.45
InChIKey	HLXHEGJDRGOBJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	4.0244
PSA	113.78
MR	105.653
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.83424
PM7_Total_Energy_ev	-4606.42131
PM7_Electronic_Energy_ev	-36998.51035
PM7_Dipole_Debye	5.35542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	406.5
PM7_COSMO_Volue_cubic_ang	466.56
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.742
PM7_Global_Hardness_ev	4.371
PM7_Global_Softness_ev	0.22878059940517045
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-1.09275
PM7_Electrophilicity_ev	2.285621139327385
OPENEYE_Name	(~{E},2~{R},4~{R})-1-[2,4-dihydroxy-5-[(~{S})-hydroxy-(4-hydroxyphenyl)methyl]-1~{H}-pyrrol-3-yl]-2,4-dimethyl-oct-6-en-1-one
SMILES	c1cc(ccc1C(c2c(c(c([nH]2)O)C(=O)C(C)CC(C)CC=CC)O)O)O
Canonical_SMILES	C/C=C/C[C@H](C[C@H](C(=O)c1c(O)[nH]c(c1O)[C@H](c1ccc(cc1)O)O)C)C
InChI	1/C21H27NO5/c1-4-5-6-12(2)11-13(3)18(24)16-20(26)17(22-21(16)27)19(25)14-7-9-15(23)10-8-14/h4-5,7-10,12-13,19,22-23,25-27H,6,11H2,1-3H3
InChI_3D	1S/C21H27NO5/c1-4-5-6-12(2)11-13(3)18(24)16-20(26)17(22-21(16)27)19(25)14-7-9-15(23)10-8-14/h4-5,7-10,12-13,19,22-23,25-27H,6,11H2,1-3H3/b5-4+/t12-,13-,19+/m1/s1
AuxInfo	1/0/N:14,16,15,11,12,17,1,2,3,4,18,21,20,6,7,5,9,13,19,8,10,22,24,23,27,25,26/E:(7,8)(9,10)/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d8;d5;;w11;s5;s11;;;s12;;s6s9;s13s15s18;s16s17s18;s9s10;d13;s7;s8;s10;s19;s1;s2;s3;s4;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s25;s26;s27;/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;1.3133,.9518,0;-.3065,.9518,0;1.9916,-6.0907,0;.9972,-5.9848,0;-1.0305,-1.4144,0;2.3971,-7.0047,0;-1.539,-2.734,0;-.7279,-4.5622,0;.5917,-5.0707,0;-.2194,-3.2426,0;2.2648,1.2595,0;-.6249,-2.3285,0;.1861,-4.1567,0;.5008,1.5426,0;-2.0249,-1.3086,0;6.0806,2.4934,0;1.5883,-.8097,0;-1.2577,1.2604,0;1.9571,2.211,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;2.286,-5.6865,0;.7028,-6.3889,0;2.8542,-6.802,0;1.9401,-7.2075,0;2.5999,-7.4618,0;-1.3363,-3.1911,0;-1.7418,-2.277,0;-1.9961,-2.9368,0;-.9307,-4.1052,0;-.5252,-5.0192,0;-1.185,-4.765,0;1.0487,-4.868,0;.1346,-5.2735,0;-.6764,-3.4454,0;.2376,-3.0398,0;2.4186,.7837,0;-.1679,-2.1257,0;.6432,-3.9539,0;.5,2.0426,0;6.1853,2.9823,0;2.0856,-.7581,0;-1.6291,.9257,0;1.4682,2.3156,0;
Duplicates	ChEBI182893_s0_p0_t1;ChEBI182893_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182893_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182893_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182893_s0_p0_t1.sdf