CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9_p7 (114)

Formula C₂₁H₂₂NO₆

MW 384.41

InChIKey SZDGAZFTAUFFQH-UCVNVUBDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.0253

PSA 67.66

MR 104.347

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.04117

PM7_Total_Energy_ev -4825.32784

PM7_Electronic_Energy_ev -41279.71282

PM7_Dipole_Debye 13.82262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.324

PM7_LUMO_Energy_ev -3.881

PM7_COSMO_Area_square_ang 359.51

PM7_COSMO_Volue_cubic_ang 436.74

PM7_Electron_Affinity_ev 3.881

PM7_Ionization_Energy_ev 11.324

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -7.6025

PM7_Electronigativity_ev 7.6025

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 7.7654180102109365

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

SMILES c1cc2c(c3c1C(OC3=O)C4c5cc(c(cc5CC[NH+]4C)OC)OC)OCO2

Canonical_SMILES COc1cc2c(cc1OC)CC[N@H+]([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/p+1/fC21H22NO6/h22H/q+1

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/p+1/t18-,19-/m0/s1

AuxInfo 1/1/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/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:.1854,2.7257,0;-.4614,3.4992,0;.8707,-.4993,0;.8707,1.5185,0;1.5241,3.8487,0;1.1776,2.9017,0;1.7371,0,0;1.7414,1.0089,0;-.1161,4.4488,0;.8698,4.616,0;;0,1.0089,0;2.5316,3.8118,0;2.6039,-.5053,0;3.4805,-.0073,0;.1196,6.0498,0;2.6125,1.5125,0;1.9711,2.2797,0;5.2067,.6889,0;-.8638,-1.5013,0;-2.3827,1.3768,0;3.4848,1.0014,0;3.1486,4.5988,0;-.5797,5.3348,0;1.0155,5.6054,0;2.808,2.842,0;-.8653,-.5013,0;-1.5181,1.8794,0;.0143,2.2559,0;-.9538,3.4127,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;.3873,6.4721,0;-.2724,6.3602,0;2.9355,1.8942,0;1.6231,1.9206,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.634,1.8091,0;-2.1314,.9446,0;-2.8149,1.1256,0;3.6585,1.4703,0;

Duplicates ChEBI9_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI9_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI9_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI9_p7.sdf

Formula	C₂₁H₂₂NO₆
MW	384.41
InChIKey	SZDGAZFTAUFFQH-UCVNVUBDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.0253
PSA	67.66
MR	104.347
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.04117
PM7_Total_Energy_ev	-4825.32784
PM7_Electronic_Energy_ev	-41279.71282
PM7_Dipole_Debye	13.82262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.324
PM7_LUMO_Energy_ev	-3.881
PM7_COSMO_Area_square_ang	359.51
PM7_COSMO_Volue_cubic_ang	436.74
PM7_Electron_Affinity_ev	3.881
PM7_Ionization_Energy_ev	11.324
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-7.6025
PM7_Electronigativity_ev	7.6025
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	7.7654180102109365
OPENEYE_Name	(6~{S})-6-[(1~{S},2~{R})-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6~{H}-furo[3,4-e][1,3]benzodioxol-8-one
SMILES	c1cc2c(c3c1C(OC3=O)C4c5cc(c(cc5CC[NH+]4C)OC)OC)OCO2
Canonical_SMILES	COc1cc2c(cc1OC)CC[N@H+]([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/p+1/fC21H22NO6/h22H/q+1
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/p+1/t18-,19-/m0/s1
AuxInfo	1/1/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/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:.1854,2.7257,0;-.4614,3.4992,0;.8707,-.4993,0;.8707,1.5185,0;1.5241,3.8487,0;1.1776,2.9017,0;1.7371,0,0;1.7414,1.0089,0;-.1161,4.4488,0;.8698,4.616,0;;0,1.0089,0;2.5316,3.8118,0;2.6039,-.5053,0;3.4805,-.0073,0;.1196,6.0498,0;2.6125,1.5125,0;1.9711,2.2797,0;5.2067,.6889,0;-.8638,-1.5013,0;-2.3827,1.3768,0;3.4848,1.0014,0;3.1486,4.5988,0;-.5797,5.3348,0;1.0155,5.6054,0;2.808,2.842,0;-.8653,-.5013,0;-1.5181,1.8794,0;.0143,2.2559,0;-.9538,3.4127,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;.3873,6.4721,0;-.2724,6.3602,0;2.9355,1.8942,0;1.6231,1.9206,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.634,1.8091,0;-2.1314,.9446,0;-2.8149,1.1256,0;3.6585,1.4703,0;
Duplicates	ChEBI9_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI9_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI9_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI9_p7.sdf