CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31881 (9864)

Formula C₂₄H₂₅NO₆

MW 423.46

InChIKey ITTVQFYNAAJGHT-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 4.5718

PSA 77.46

MR 121.925

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.77371

PM7_Total_Energy_ev -5241.70948

PM7_Electronic_Energy_ev -46270.51514

PM7_Dipole_Debye 3.16619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.996

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 411.29

PM7_COSMO_Volue_cubic_ang 504.4

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 7.996

PM7_Energy_Gap_ev 7.226

PM7_Global_Hardness_ev 3.613

PM7_Global_Softness_ev 0.2767783005812344

PM7_Chemical_Potential_ev -4.383

PM7_Electronigativity_ev 4.383

PM7_Back_Donation_Energy_ev -0.90325

PM7_Electrophilicity_ev 2.658550927207307

OPENEYE_Name 2-[(5~{R},6~{S})-2,3,7,8-tetramethoxy-5-methyl-6~{H}-benzo[c]phenanthridin-6-yl]acetic acid

SMILES c1cc-2c(c3c1cc(c(c3)OC)OC)N(C(c4c2ccc(c4OC)OC)CC(=O)O)C

Canonical_SMILES COc1cc2ccc3c(c2cc1OC)N(C)[C@H](c1c3ccc(c1OC)OC)CC(=O)O

InChI 1/C24H25NO6/c1-25-17(12-21(26)27)22-14(8-9-18(28-2)24(22)31-5)15-7-6-13-10-19(29-3)20(30-4)11-16(13)23(15)25/h6-11,17H,12H2,1-5H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H25NO6/c1-25-17(12-21(26)27)22-14(8-9-18(28-2)24(22)31-5)15-7-6-13-10-19(29-3)20(30-4)11-16(13)23(15)25/h6-11,17H,12H2,1-5H3,(H,26,27)/t17-/m0/s1

AuxInfo 1/1/N:19,20,21,22,23,1,2,3,4,5,6,24,7,9,10,8,18,13,14,15,17,11,12,16,25,26,27,28,29,30,31/E:(26,27)/F:19,20,21,22,23,1,2,3,4,5,6,24,7,9,10,8,18,13,14,15,17,11,12,16,25,27,26,28,29,30,31/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;d6s7;s3;s2s9;d9;s8d10;s4;s5;s6d14;s11d13;;s11;;;;;;s17s18;s12s18s19;d17;s17;s13s20;s14s21;s15s22;s16s23;s1;s2;s3;s4;s5;s6;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;/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;4.4056,-2.6025,0;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;3.7612,-1.8378,0;3.5115,.0098,0;4.0656,-3.5429,0;5.3901,-2.4267,0;-.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;2.3129,-.8833,0;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;3.3789,-2.16,0;4.1436,-1.5156,0;5.7123,-2.8091,0;

Duplicates ChEBI31881

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31881.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31881.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31881.sdf

Formula	C₂₄H₂₅NO₆
MW	423.46
InChIKey	ITTVQFYNAAJGHT-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	4.5718
PSA	77.46
MR	121.925
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.77371
PM7_Total_Energy_ev	-5241.70948
PM7_Electronic_Energy_ev	-46270.51514
PM7_Dipole_Debye	3.16619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.996
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	411.29
PM7_COSMO_Volue_cubic_ang	504.4
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	7.996
PM7_Energy_Gap_ev	7.226
PM7_Global_Hardness_ev	3.613
PM7_Global_Softness_ev	0.2767783005812344
PM7_Chemical_Potential_ev	-4.383
PM7_Electronigativity_ev	4.383
PM7_Back_Donation_Energy_ev	-0.90325
PM7_Electrophilicity_ev	2.658550927207307
OPENEYE_Name	2-[(5~{R},6~{S})-2,3,7,8-tetramethoxy-5-methyl-6~{H}-benzo[c]phenanthridin-6-yl]acetic acid
SMILES	c1cc-2c(c3c1cc(c(c3)OC)OC)N(C(c4c2ccc(c4OC)OC)CC(=O)O)C
Canonical_SMILES	COc1cc2ccc3c(c2cc1OC)N(C)[C@H](c1c3ccc(c1OC)OC)CC(=O)O
InChI	1/C24H25NO6/c1-25-17(12-21(26)27)22-14(8-9-18(28-2)24(22)31-5)15-7-6-13-10-19(29-3)20(30-4)11-16(13)23(15)25/h6-11,17H,12H2,1-5H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H25NO6/c1-25-17(12-21(26)27)22-14(8-9-18(28-2)24(22)31-5)15-7-6-13-10-19(29-3)20(30-4)11-16(13)23(15)25/h6-11,17H,12H2,1-5H3,(H,26,27)/t17-/m0/s1
AuxInfo	1/1/N:19,20,21,22,23,1,2,3,4,5,6,24,7,9,10,8,18,13,14,15,17,11,12,16,25,26,27,28,29,30,31/E:(26,27)/F:19,20,21,22,23,1,2,3,4,5,6,24,7,9,10,8,18,13,14,15,17,11,12,16,25,27,26,28,29,30,31/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;d6s7;s3;s2s9;d9;s8d10;s4;s5;s6d14;s11d13;;s11;;;;;;s17s18;s12s18s19;d17;s17;s13s20;s14s21;s15s22;s16s23;s1;s2;s3;s4;s5;s6;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;/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;4.4056,-2.6025,0;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;3.7612,-1.8378,0;3.5115,.0098,0;4.0656,-3.5429,0;5.3901,-2.4267,0;-.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;2.3129,-.8833,0;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;3.3789,-2.16,0;4.1436,-1.5156,0;5.7123,-2.8091,0;
Duplicates	ChEBI31881
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31881.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31881.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31881.sdf