CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31884 (9868)

Formula C₂₂H₂₁NO₅

MW 379.41

InChIKey OTYYIACHHIZJSL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.8793

PSA 58.92

MR 110.45

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.32618

PM7_Total_Energy_ev -4646.14564

PM7_Electronic_Energy_ev -37769.32271

PM7_Dipole_Debye 3.75211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.118

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 376.76

PM7_COSMO_Volue_cubic_ang 437.67

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 8.118

PM7_Energy_Gap_ev 7.101

PM7_Global_Hardness_ev 3.5505

PM7_Global_Softness_ev 0.2816504717645402

PM7_Chemical_Potential_ev -4.5675

PM7_Electronigativity_ev 4.5675

PM7_Back_Donation_Energy_ev -0.887625

PM7_Electrophilicity_ev 2.9379039923954373

OPENEYE_Name 2,3,7,8-tetramethoxy-5-methyl-benzo[c]phenanthridin-6-one

SMILES c1cc2c3ccc(c(c3c(=O)n(c2c4c1cc(c(c4)OC)OC)C)OC)OC

Canonical_SMILES COc1cc2ccc3c(c2cc1OC)n(C)c(=O)c1c3ccc(c1OC)OC

InChI 1/C22H21NO5/c1-23-20-14(7-6-12-10-17(26-3)18(27-4)11-15(12)20)13-8-9-16(25-2)21(28-5)19(13)22(23)24/h6-11H,1-5H3

InChI_3D 1S/C22H21NO5/c1-23-20-14(7-6-12-10-17(26-3)18(27-4)11-15(12)20)13-8-9-16(25-2)21(28-5)19(13)22(23)24/h6-11H,1-5H3

AuxInfo 1/0/N:18,19,20,21,22,1,2,3,4,5,6,7,9,10,8,13,14,15,11,12,16,17,23,24,25,26,27,28/rA:49nCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;d6s7;s3;s2s9;d9;s8d10;s4;s5;s6d14;s11d13;s11;;;;;;s12s17s18;d17;s13s19;s14s20;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:3.4803,3.0415,0;2.6175,2.5304,0;.8755,1.5228,0;.0014,1.016,0;5.2235,3.0515,0;5.2358,1.0428,0;4.3609,2.5455,0;4.3646,1.54,0;1.7541,1.0205,0;2.6265,1.5291,0;1.755,.0051,0;3.5013,1.0306,0;;6.0953,2.5587,0;6.1038,1.5495,0;.8777,-.5071,0;2.6335,-.4996,0;5.0323,-.856,0;-1.7321,.0015,0;6.9481,4.0662,0;6.9797,.0553,0;.0151,-2.0091,0;3.5115,.0098,0;2.6356,-1.4996,0;-.8664,-.4993,0;6.9569,3.0663,0;6.9731,1.0552,0;.88,-1.5071,0;3.4748,3.5415,0;2.182,2.776,0;.874,2.0228,0;-.4317,1.2659,0;5.2195,3.5515,0;5.2382,.5428,0;5.2797,-.4215,0;4.7849,-1.2905,0;5.4668,-1.1034,0;-1.4817,.4343,0;-1.9824,-.4313,0;-2.1649,.2518,0;6.4482,4.0619,0;7.4481,4.0706,0;6.9438,4.5662,0;6.4797,.052,0;7.4797,.0586,0;6.983,-.4447,0;-.2359,-1.5766,0;.2661,-2.4415,0;-.4174,-2.26,0;

Duplicates ChEBI31884

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31884.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31884.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31884.sdf

Formula	C₂₂H₂₁NO₅
MW	379.41
InChIKey	OTYYIACHHIZJSL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.8793
PSA	58.92
MR	110.45
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.32618
PM7_Total_Energy_ev	-4646.14564
PM7_Electronic_Energy_ev	-37769.32271
PM7_Dipole_Debye	3.75211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.118
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	376.76
PM7_COSMO_Volue_cubic_ang	437.67
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	8.118
PM7_Energy_Gap_ev	7.101
PM7_Global_Hardness_ev	3.5505
PM7_Global_Softness_ev	0.2816504717645402
PM7_Chemical_Potential_ev	-4.5675
PM7_Electronigativity_ev	4.5675
PM7_Back_Donation_Energy_ev	-0.887625
PM7_Electrophilicity_ev	2.9379039923954373
OPENEYE_Name	2,3,7,8-tetramethoxy-5-methyl-benzo[c]phenanthridin-6-one
SMILES	c1cc2c3ccc(c(c3c(=O)n(c2c4c1cc(c(c4)OC)OC)C)OC)OC
Canonical_SMILES	COc1cc2ccc3c(c2cc1OC)n(C)c(=O)c1c3ccc(c1OC)OC
InChI	1/C22H21NO5/c1-23-20-14(7-6-12-10-17(26-3)18(27-4)11-15(12)20)13-8-9-16(25-2)21(28-5)19(13)22(23)24/h6-11H,1-5H3
InChI_3D	1S/C22H21NO5/c1-23-20-14(7-6-12-10-17(26-3)18(27-4)11-15(12)20)13-8-9-16(25-2)21(28-5)19(13)22(23)24/h6-11H,1-5H3
AuxInfo	1/0/N:18,19,20,21,22,1,2,3,4,5,6,7,9,10,8,13,14,15,11,12,16,17,23,24,25,26,27,28/rA:49nCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;d6s7;s3;s2s9;d9;s8d10;s4;s5;s6d14;s11d13;s11;;;;;;s12s17s18;d17;s13s19;s14s20;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:3.4803,3.0415,0;2.6175,2.5304,0;.8755,1.5228,0;.0014,1.016,0;5.2235,3.0515,0;5.2358,1.0428,0;4.3609,2.5455,0;4.3646,1.54,0;1.7541,1.0205,0;2.6265,1.5291,0;1.755,.0051,0;3.5013,1.0306,0;;6.0953,2.5587,0;6.1038,1.5495,0;.8777,-.5071,0;2.6335,-.4996,0;5.0323,-.856,0;-1.7321,.0015,0;6.9481,4.0662,0;6.9797,.0553,0;.0151,-2.0091,0;3.5115,.0098,0;2.6356,-1.4996,0;-.8664,-.4993,0;6.9569,3.0663,0;6.9731,1.0552,0;.88,-1.5071,0;3.4748,3.5415,0;2.182,2.776,0;.874,2.0228,0;-.4317,1.2659,0;5.2195,3.5515,0;5.2382,.5428,0;5.2797,-.4215,0;4.7849,-1.2905,0;5.4668,-1.1034,0;-1.4817,.4343,0;-1.9824,-.4313,0;-2.1649,.2518,0;6.4482,4.0619,0;7.4481,4.0706,0;6.9438,4.5662,0;6.4797,.052,0;7.4797,.0586,0;6.983,-.4447,0;-.2359,-1.5766,0;.2661,-2.4415,0;-.4174,-2.26,0;
Duplicates	ChEBI31884
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31884.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31884.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31884.sdf