CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7482_p0 (3335)

Formula C₂₁H₂₁NO₇

MW 399.4

InChIKey LMGZCSKYOKDBES-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.5167

PSA 86.69

MR 105.408

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.41481

PM7_Total_Energy_ev -5113.59564

PM7_Electronic_Energy_ev -42880.28663

PM7_Dipole_Debye 3.56681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 370.24

PM7_COSMO_Volue_cubic_ang 440.73

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 2.7175284718010917

OPENEYE_Name (3~{S})-3-[(5~{R},6~{S})-4-hydroxy-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3~{H}-isobenzofuran-1-one

SMILES c1cc(c(c2c1C(OC2=O)C3c4c(cc5c(c4O)OCO5)CCN3C)OC)OC

Canonical_SMILES COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(O)c1c(c2)OCO1

InChI 1/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3

InChI_3D 1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/t16-,18+/m1/s1

AuxInfo 1/0/N:19,20,21,1,2,14,15,3,16,6,5,10,8,7,4,17,12,18,11,9,13,22,27,23,28,29,24,25,26/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s6;s3;d8;s2;s4d10;d7s9;s4;s6;s14;;s7;s5s17;;;;s15s17s19;d13;s8s16;s9s16;s13s18;s12;s10s20;s11s21;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;/rC:-.3001,-2.5821,0;-.9954,-3.3087,0;2.6012,.5067,0;.9503,-3.8008,0;.6739,-2.8323,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;-.7194,-4.2759,0;.2519,-4.5165,0;2.6037,-1.5046,0;1.9567,-3.8373,0;.8679,.5078,0;;5.0234,-.5047,0;.8679,-1.5035,0;1.5096,-2.2704,0;-1.5143,-1.8829,0;-2.3843,-4.7535,0;-.1703,-6.1963,0;0,-1.0057,0;2.5148,-4.6671,0;4.4313,.3108,0;4.4307,-1.3199,0;2.3024,-2.8913,0;2.6011,-3.2546,0;-1.414,-4.9953,0;.5257,-5.4782,0;-.4373,-2.1013,0;-1.4808,-3.1885,0;2.6005,1.0067,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;5.3951,-.1703,0;5.3949,-.8394,0;.5468,-1.8868,0;1.8574,-1.9112,0;-1.2637,-2.3155,0;-1.7649,-1.4502,0;-1.947,-2.1335,0;-2.2634,-4.2683,0;-2.5052,-5.2386,0;-2.8695,-4.6326,0;.1888,-6.5443,0;-.5293,-5.8483,0;-.5183,-6.5553,0;3.0337,-3.5053,0;

Duplicates ChEBI7482_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7482_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7482_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7482_p0.sdf

Formula	C₂₁H₂₁NO₇
MW	399.4
InChIKey	LMGZCSKYOKDBES-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.5167
PSA	86.69
MR	105.408
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.41481
PM7_Total_Energy_ev	-5113.59564
PM7_Electronic_Energy_ev	-42880.28663
PM7_Dipole_Debye	3.56681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	370.24
PM7_COSMO_Volue_cubic_ang	440.73
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	2.7175284718010917
OPENEYE_Name	(3~{S})-3-[(5~{R},6~{S})-4-hydroxy-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3~{H}-isobenzofuran-1-one
SMILES	c1cc(c(c2c1C(OC2=O)C3c4c(cc5c(c4O)OCO5)CCN3C)OC)OC
Canonical_SMILES	COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(O)c1c(c2)OCO1
InChI	1/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3
InChI_3D	1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/t16-,18+/m1/s1
AuxInfo	1/0/N:19,20,21,1,2,14,15,3,16,6,5,10,8,7,4,17,12,18,11,9,13,22,27,23,28,29,24,25,26/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s6;s3;d8;s2;s4d10;d7s9;s4;s6;s14;;s7;s5s17;;;;s15s17s19;d13;s8s16;s9s16;s13s18;s12;s10s20;s11s21;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;/rC:-.3001,-2.5821,0;-.9954,-3.3087,0;2.6012,.5067,0;.9503,-3.8008,0;.6739,-2.8323,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;-.7194,-4.2759,0;.2519,-4.5165,0;2.6037,-1.5046,0;1.9567,-3.8373,0;.8679,.5078,0;;5.0234,-.5047,0;.8679,-1.5035,0;1.5096,-2.2704,0;-1.5143,-1.8829,0;-2.3843,-4.7535,0;-.1703,-6.1963,0;0,-1.0057,0;2.5148,-4.6671,0;4.4313,.3108,0;4.4307,-1.3199,0;2.3024,-2.8913,0;2.6011,-3.2546,0;-1.414,-4.9953,0;.5257,-5.4782,0;-.4373,-2.1013,0;-1.4808,-3.1885,0;2.6005,1.0067,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;5.3951,-.1703,0;5.3949,-.8394,0;.5468,-1.8868,0;1.8574,-1.9112,0;-1.2637,-2.3155,0;-1.7649,-1.4502,0;-1.947,-2.1335,0;-2.2634,-4.2683,0;-2.5052,-5.2386,0;-2.8695,-4.6326,0;.1888,-6.5443,0;-.5293,-5.8483,0;-.5183,-6.5553,0;3.0337,-3.5053,0;
Duplicates	ChEBI7482_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7482_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7482_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7482_p0.sdf