CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195262 (108417)

Formula C₂₁H₂₅NO₇

MW 403.43

InChIKey FEADSTKHIJOQFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.24

logP 1.6954

PSA 116.53

MR 108.278

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.65986

PM7_Total_Energy_ev -5169.72257

PM7_Electronic_Energy_ev -44823.03814

PM7_Dipole_Debye 2.50541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 378.93

PM7_COSMO_Volue_cubic_ang 473.62

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 2.4692193183151474

OPENEYE_Name methyl (2~{R},3~{R},4~{S})-4-[[(1~{R})-2-acetyl-6,7-dihydroxy-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]-2-hydroxy-3-vinyl-3,4-dihydro-2~{H}-pyran-5-carboxylate

SMILES c1c2c(cc(c1O)O)C(N(CC2)C(=O)C)CC3C(=COC(C3C=C)O)C(=O)OC

Canonical_SMILES C=C[C@H]1[C@H](O)OC=C([C@H]1C[C@H]1N(CCc2c1cc(O)c(c2)O)C(=O)C)C(=O)OC

InChI 1/C21H25NO7/c1-4-13-15(16(20(26)28-3)10-29-21(13)27)8-17-14-9-19(25)18(24)7-12(14)5-6-22(17)11(2)23/h4,7,9-10,13,15,17,21,24-25,27H,1,5-6,8H2,2-3H3

InChI_3D 1S/C21H25NO7/c1-4-13-15(16(20(26)28-3)10-29-21(13)27)8-17-14-9-19(25)18(24)7-12(14)5-6-22(17)11(2)23/h4,7,9-10,13,15,17,21,24-25,27H,1,5-6,8H2,2-3H3/t13-,15+,17-,21-/m1/s1

AuxInfo 1/0/N:9,19,20,10,13,14,1,21,2,7,12,3,17,4,16,8,15,5,6,11,18,22,24,26,27,23,28,29,25/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;d9;s8;;s3;s13;s4;s8;s10s16;s17;s12;;s15s16;s12s14s15;d11;d12;s7s18;s5;s6;s18;s11s20;s1;s2;s7;s9;s9;s10;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;s27;s28;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;-.0178,5.1256,0;-.0186,4.1204,0;3.784,5.359,0;3.4404,4.4199,0;-1.5335,3.2444,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;.8485,3.6222,0;1.7164,4.119,0;1.7172,5.1242,0;5.2168,.9922,0;-2.4006,4.7438,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.5329,2.2444,0;4.3588,2.4968,0;.8501,5.6326,0;-.8653,-.5013,0;-.8675,1.5063,0;2.0637,6.0623,0;-2.3999,3.7438,0;.8712,-.9993,0;.8707,2.0185,0;-.4513,5.3747,0;3.4633,5.7426,0;4.2766,5.445,0;3.7611,4.0363,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;.5272,3.2391,0;1.8861,3.6487,0;2.2094,5.0361,0;5.4691,1.4238,0;4.9645,.5605,0;5.6485,.7399,0;-2.9006,4.7435,0;-1.9006,4.7441,0;-2.4009,5.2438,0;1.5875,1.9589,0;2.3546,2.6004,0;-.8646,-1.0013,0;-1.2998,1.2551,0;1.7441,6.4468,0;

Duplicates ChEBI195262

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195262.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195262.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195262.sdf

Formula	C₂₁H₂₅NO₇
MW	403.43
InChIKey	FEADSTKHIJOQFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.24
logP	1.6954
PSA	116.53
MR	108.278
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.65986
PM7_Total_Energy_ev	-5169.72257
PM7_Electronic_Energy_ev	-44823.03814
PM7_Dipole_Debye	2.50541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	378.93
PM7_COSMO_Volue_cubic_ang	473.62
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	2.4692193183151474
OPENEYE_Name	methyl (2~{R},3~{R},4~{S})-4-[[(1~{R})-2-acetyl-6,7-dihydroxy-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]-2-hydroxy-3-vinyl-3,4-dihydro-2~{H}-pyran-5-carboxylate
SMILES	c1c2c(cc(c1O)O)C(N(CC2)C(=O)C)CC3C(=COC(C3C=C)O)C(=O)OC
Canonical_SMILES	C=C[C@H]1[C@H](O)OC=C([C@H]1C[C@H]1N(CCc2c1cc(O)c(c2)O)C(=O)C)C(=O)OC
InChI	1/C21H25NO7/c1-4-13-15(16(20(26)28-3)10-29-21(13)27)8-17-14-9-19(25)18(24)7-12(14)5-6-22(17)11(2)23/h4,7,9-10,13,15,17,21,24-25,27H,1,5-6,8H2,2-3H3
InChI_3D	1S/C21H25NO7/c1-4-13-15(16(20(26)28-3)10-29-21(13)27)8-17-14-9-19(25)18(24)7-12(14)5-6-22(17)11(2)23/h4,7,9-10,13,15,17,21,24-25,27H,1,5-6,8H2,2-3H3/t13-,15+,17-,21-/m1/s1
AuxInfo	1/0/N:9,19,20,10,13,14,1,21,2,7,12,3,17,4,16,8,15,5,6,11,18,22,24,26,27,23,28,29,25/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;d9;s8;;s3;s13;s4;s8;s10s16;s17;s12;;s15s16;s12s14s15;d11;d12;s7s18;s5;s6;s18;s11s20;s1;s2;s7;s9;s9;s10;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;s27;s28;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;-.0178,5.1256,0;-.0186,4.1204,0;3.784,5.359,0;3.4404,4.4199,0;-1.5335,3.2444,0;4.3535,1.4968,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;.8485,3.6222,0;1.7164,4.119,0;1.7172,5.1242,0;5.2168,.9922,0;-2.4006,4.7438,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.5329,2.2444,0;4.3588,2.4968,0;.8501,5.6326,0;-.8653,-.5013,0;-.8675,1.5063,0;2.0637,6.0623,0;-2.3999,3.7438,0;.8712,-.9993,0;.8707,2.0185,0;-.4513,5.3747,0;3.4633,5.7426,0;4.2766,5.445,0;3.7611,4.0363,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;.5272,3.2391,0;1.8861,3.6487,0;2.2094,5.0361,0;5.4691,1.4238,0;4.9645,.5605,0;5.6485,.7399,0;-2.9006,4.7435,0;-1.9006,4.7441,0;-2.4009,5.2438,0;1.5875,1.9589,0;2.3546,2.6004,0;-.8646,-1.0013,0;-1.2998,1.2551,0;1.7441,6.4468,0;
Duplicates	ChEBI195262
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195262.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195262.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195262.sdf