CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7480_p0 (3333)

Formula C₂₃H₂₇NO₈

MW 445.47

InChIKey DEXMFYZAHXMZNM-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.6688

PSA 103.76

MR 115.905

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.41329

PM7_Total_Energy_ev -5735.69218

PM7_Electronic_Energy_ev -51338.71669

PM7_Dipole_Debye 5.55167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 422.77

PM7_COSMO_Volue_cubic_ang 528.97

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 2.815927752293578

OPENEYE_Name 6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxy-benzoic acid

SMILES c1cc(c(c(c1C(=O)Cc2c(cc3c(c2OC)OCO3)CCN(C)C)C(=O)O)OC)OC

Canonical_SMILES COc1c(CC(=O)c2ccc(c(c2C(=O)O)OC)OC)c(CCN(C)C)cc2c1OCO2

InChI 1/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)

AuxInfo 1/1/N:16,17,18,20,19,1,2,22,23,3,21,15,6,4,7,13,10,8,5,12,11,9,14,24,25,26,29,30,32,31,27,28/E:(1,2)(26,27)/F:16,17,18,20,19,1,2,22,23,3,21,15,6,4,7,13,10,8,5,12,11,9,14,24,25,29,26,30,32,31,27,28/E:(1,2)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;d3;s6;s3;d8;s2;s5d10;d7s9;s4;s5;;;;;;;s7s13;s6;s22;s16s17s23;d13;d14;s8s15;s9s15;s14;s10s18;s11s19;s12s20;s1;s2;s3;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s29;/rC:-.8632,-3.5083,0;-.8575,-4.5083,0;.868,.5079,0;-1.7292,-3.0082,0;-2.5983,-3.5133,0;;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.7266,-5.0134,0;-2.6014,-4.5184,0;.868,-1.5037,0;-1.7306,-2.0082,0;-3.4643,-3.0132,0;3.2858,-.5036,0;-3.467,.9899,0;-2.6053,2.4924,0;-.8518,-6.5083,0;-3.4631,-6.0209,0;1.7328,-3.7542,0;-.8653,-1.507,0;-.8675,.4975,0;-1.735,.995,0;-2.6024,1.4924,0;-2.5974,-1.5094,0;-3.4642,-2.0132,0;2.6938,.311,0;2.6938,-1.3184,0;-4.3304,-3.5131,0;-1.7208,-6.0134,0;-3.466,-5.0209,0;.867,-3.2537,0;-.4309,-3.2571,0;-.4234,-4.7564,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;-3.7183,1.4222,0;-3.2157,.5576,0;-3.8993,.7387,0;-3.1053,2.491,0;-2.1053,2.4939,0;-2.6068,2.9924,0;-1.0993,-6.9428,0;-.6044,-6.0739,0;-.4174,-6.7558,0;-2.9631,-6.0195,0;-3.9631,-6.0223,0;-3.4617,-6.5209,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.1162,.0637,0;-.6187,.9312,0;-1.9837,.5612,0;-1.4862,1.4287,0;-4.7634,-3.2631,0;

Duplicates ChEBI7480_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7480_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7480_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7480_p0.sdf

Formula	C₂₃H₂₇NO₈
MW	445.47
InChIKey	DEXMFYZAHXMZNM-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.6688
PSA	103.76
MR	115.905
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.41329
PM7_Total_Energy_ev	-5735.69218
PM7_Electronic_Energy_ev	-51338.71669
PM7_Dipole_Debye	5.55167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	422.77
PM7_COSMO_Volue_cubic_ang	528.97
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	2.815927752293578
OPENEYE_Name	6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxy-benzoic acid
SMILES	c1cc(c(c(c1C(=O)Cc2c(cc3c(c2OC)OCO3)CCN(C)C)C(=O)O)OC)OC
Canonical_SMILES	COc1c(CC(=O)c2ccc(c(c2C(=O)O)OC)OC)c(CCN(C)C)cc2c1OCO2
InChI	1/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)
AuxInfo	1/1/N:16,17,18,20,19,1,2,22,23,3,21,15,6,4,7,13,10,8,5,12,11,9,14,24,25,26,29,30,32,31,27,28/E:(1,2)(26,27)/F:16,17,18,20,19,1,2,22,23,3,21,15,6,4,7,13,10,8,5,12,11,9,14,24,25,29,26,30,32,31,27,28/E:(1,2)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;d3;s6;s3;d8;s2;s5d10;d7s9;s4;s5;;;;;;;s7s13;s6;s22;s16s17s23;d13;d14;s8s15;s9s15;s14;s10s18;s11s19;s12s20;s1;s2;s3;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s29;/rC:-.8632,-3.5083,0;-.8575,-4.5083,0;.868,.5079,0;-1.7292,-3.0082,0;-2.5983,-3.5133,0;;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.7266,-5.0134,0;-2.6014,-4.5184,0;.868,-1.5037,0;-1.7306,-2.0082,0;-3.4643,-3.0132,0;3.2858,-.5036,0;-3.467,.9899,0;-2.6053,2.4924,0;-.8518,-6.5083,0;-3.4631,-6.0209,0;1.7328,-3.7542,0;-.8653,-1.507,0;-.8675,.4975,0;-1.735,.995,0;-2.6024,1.4924,0;-2.5974,-1.5094,0;-3.4642,-2.0132,0;2.6938,.311,0;2.6938,-1.3184,0;-4.3304,-3.5131,0;-1.7208,-6.0134,0;-3.466,-5.0209,0;.867,-3.2537,0;-.4309,-3.2571,0;-.4234,-4.7564,0;.868,1.0079,0;3.6573,-.169,0;3.6574,-.8382,0;-3.7183,1.4222,0;-3.2157,.5576,0;-3.8993,.7387,0;-3.1053,2.491,0;-2.1053,2.4939,0;-2.6068,2.9924,0;-1.0993,-6.9428,0;-.6044,-6.0739,0;-.4174,-6.7558,0;-2.9631,-6.0195,0;-3.9631,-6.0223,0;-3.4617,-6.5209,0;1.983,-3.3213,0;1.4825,-4.1871,0;2.1656,-4.0044,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.1162,.0637,0;-.6187,.9312,0;-1.9837,.5612,0;-1.4862,1.4287,0;-4.7634,-3.2631,0;
Duplicates	ChEBI7480_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7480_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7480_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7480_p0.sdf