CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9_p0 (113)

Formula C₂₁H₂₁NO₆

MW 383.4

InChIKey SZDGAZFTAUFFQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.8111

PSA 66.46

MR 103.385

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.72741

PM7_Total_Energy_ev -4818.2535

PM7_Electronic_Energy_ev -41198.51529

PM7_Dipole_Debye 6.25775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 349.12

PM7_COSMO_Volue_cubic_ang 438.56

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -4.719

PM7_Electronigativity_ev 4.719

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 2.8124477140692092

OPENEYE_Name (6~{S})-6-[(1~{S},2~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]-6~{H}-furo[3,4-e][1,3]benzodioxol-8-one

SMILES c1cc2c(c3c1C(OC3=O)C4c5cc(c(cc5CCN4C)OC)OC)OCO2

Canonical_SMILES COc1cc2c(cc1OC)CCN([C@@H]2[C@H]1OC(=O)c2c1ccc1c2OCO1)C

InChI 1/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3

InChI_3D 1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m0/s1

AuxInfo 1/0/N:19,20,21,1,2,14,15,3,4,16,7,6,8,9,11,12,5,17,18,10,13,22,23,27,28,24,25,26/rA:49cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3;d4s7;s2;s5d9;s3;s4d11;s5;s7;s14;;s8;s6s17;;;;s15s17s19;d13;s9s16;s10s16;s13s18;s11s20;s12s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:3.3034,3.1692,0;4.0051,3.8933,0;.8707,-.4993,0;.8707,1.5185,0;2.0506,4.3872,0;2.3269,3.4173,0;1.7371,0,0;1.7414,1.0089,0;3.7303,4.8656,0;2.7592,5.1045,0;;0,1.0089,0;1.043,4.4241,0;2.6039,-.5053,0;3.4805,-.0073,0;3.6124,6.4795,0;2.6125,1.5125,0;1.49,2.855,0;4.3535,1.4968,0;-.8638,-1.5013,0;-.8705,2.5063,0;3.4848,1.0014,0;.4853,5.2542,0;4.2575,5.7153,0;2.6864,6.1019,0;.6964,3.4771,0;-.8653,-.5013,0;-.8675,1.5063,0;3.4398,2.6881,0;4.4899,3.771,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.3763,6.9203,0;4.0261,6.7604,0;2.9355,1.8942,0;1.142,2.496,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;

Duplicates ChEBI9_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI9_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI9_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI9_p0.sdf

Formula	C₂₁H₂₁NO₆
MW	383.4
InChIKey	SZDGAZFTAUFFQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.8111
PSA	66.46
MR	103.385
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.72741
PM7_Total_Energy_ev	-4818.2535
PM7_Electronic_Energy_ev	-41198.51529
PM7_Dipole_Debye	6.25775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	349.12
PM7_COSMO_Volue_cubic_ang	438.56
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-4.719
PM7_Electronigativity_ev	4.719
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	2.8124477140692092
OPENEYE_Name	(6~{S})-6-[(1~{S},2~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]-6~{H}-furo[3,4-e][1,3]benzodioxol-8-one
SMILES	c1cc2c(c3c1C(OC3=O)C4c5cc(c(cc5CCN4C)OC)OC)OCO2
Canonical_SMILES	COc1cc2c(cc1OC)CCN([C@@H]2[C@H]1OC(=O)c2c1ccc1c2OCO1)C
InChI	1/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3
InChI_3D	1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m0/s1
AuxInfo	1/0/N:19,20,21,1,2,14,15,3,4,16,7,6,8,9,11,12,5,17,18,10,13,22,23,27,28,24,25,26/rA:49cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3;d4s7;s2;s5d9;s3;s4d11;s5;s7;s14;;s8;s6s17;;;;s15s17s19;d13;s9s16;s10s16;s13s18;s11s20;s12s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:3.3034,3.1692,0;4.0051,3.8933,0;.8707,-.4993,0;.8707,1.5185,0;2.0506,4.3872,0;2.3269,3.4173,0;1.7371,0,0;1.7414,1.0089,0;3.7303,4.8656,0;2.7592,5.1045,0;;0,1.0089,0;1.043,4.4241,0;2.6039,-.5053,0;3.4805,-.0073,0;3.6124,6.4795,0;2.6125,1.5125,0;1.49,2.855,0;4.3535,1.4968,0;-.8638,-1.5013,0;-.8705,2.5063,0;3.4848,1.0014,0;.4853,5.2542,0;4.2575,5.7153,0;2.6864,6.1019,0;.6964,3.4771,0;-.8653,-.5013,0;-.8675,1.5063,0;3.4398,2.6881,0;4.4899,3.771,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.3763,6.9203,0;4.0261,6.7604,0;2.9355,1.8942,0;1.142,2.496,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;
Duplicates	ChEBI9_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI9_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI9_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI9_p0.sdf