CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6389_p7 (2794)

Formula C₂₁H₂₈NO₄

MW 358.46

InChIKey KGPAYJZAMGEDIQ-MLDFRWSTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.6448

PSA 41.36

MR 106.91

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.40616

PM7_Total_Energy_ev -4317.02099

PM7_Electronic_Energy_ev -37474.86033

PM7_Dipole_Debye 8.67039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.234

PM7_LUMO_Energy_ev -3.396

PM7_COSMO_Area_square_ang 368.77

PM7_COSMO_Volue_cubic_ang 455.84

PM7_Electron_Affinity_ev 3.396

PM7_Ionization_Energy_ev 11.234

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -7.315

PM7_Electronigativity_ev 7.315

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 6.826897805562644

OPENEYE_Name (1~{S},2~{S})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium

SMILES c1cc(c(cc1CC2c3cc(c(cc3CC[NH+]2C)OC)OC)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C[C@@H]1[N@@H+](C)CCc2c1cc(OC)c(c2)OC

InChI 1/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/p+1/fC21H28NO4/h22H/q+1

InChI_3D 1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:16,17,20,18,19,1,2,13,14,21,5,3,4,8,6,7,15,9,12,10,11,22,23,26,24,25/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;s6;s13;s7;;;;;;s8s15;s14s15s16;s9s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:.3442,2.8763,0;-.3006,3.6407,0;.8707,-.4993,0;.8707,1.5185,0;1.6737,3.9913,0;1.7371,0,0;1.7414,1.0089,0;1.3296,3.0468,0;.0435,4.5852,0;;0,1.0089,0;1.0324,4.7653,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.0927,2.6424,0;-1.5857,5.1733,0;-.8638,-1.5013,0;-2.3827,1.3768,0;2.3595,5.8782,0;1.9711,2.2797,0;3.4848,1.0014,0;-.6013,5.3495,0;-.8653,-.5013,0;-1.5181,1.8794,0;1.3747,5.7049,0;.1731,2.4065,0;-.7929,3.5533,0;.8712,-.9993,0;.8707,2.0185,0;2.1664,4.0765,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-1.4975,4.6811,0;-1.6738,5.6655,0;-2.0778,5.0852,0;-.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;2.4462,5.3858,0;2.2729,6.3707,0;2.852,5.9649,0;2.3546,2.6004,0;1.5875,1.9589,0;3.9768,.9121,0;

Duplicates ChEBI6389_p7;ChEBI91599_s0_p7;ChEBI136734_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6389_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6389_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6389_p7.sdf

Formula	C₂₁H₂₈NO₄
MW	358.46
InChIKey	KGPAYJZAMGEDIQ-MLDFRWSTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.6448
PSA	41.36
MR	106.91
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.40616
PM7_Total_Energy_ev	-4317.02099
PM7_Electronic_Energy_ev	-37474.86033
PM7_Dipole_Debye	8.67039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.234
PM7_LUMO_Energy_ev	-3.396
PM7_COSMO_Area_square_ang	368.77
PM7_COSMO_Volue_cubic_ang	455.84
PM7_Electron_Affinity_ev	3.396
PM7_Ionization_Energy_ev	11.234
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-7.315
PM7_Electronigativity_ev	7.315
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	6.826897805562644
OPENEYE_Name	(1~{S},2~{S})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CC[NH+]2C)OC)OC)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C[C@@H]1[N@@H+](C)CCc2c1cc(OC)c(c2)OC
InChI	1/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/p+1/fC21H28NO4/h22H/q+1
InChI_3D	1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:16,17,20,18,19,1,2,13,14,21,5,3,4,8,6,7,15,9,12,10,11,22,23,26,24,25/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;s6;s13;s7;;;;;;s8s15;s14s15s16;s9s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:.3442,2.8763,0;-.3006,3.6407,0;.8707,-.4993,0;.8707,1.5185,0;1.6737,3.9913,0;1.7371,0,0;1.7414,1.0089,0;1.3296,3.0468,0;.0435,4.5852,0;;0,1.0089,0;1.0324,4.7653,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.0927,2.6424,0;-1.5857,5.1733,0;-.8638,-1.5013,0;-2.3827,1.3768,0;2.3595,5.8782,0;1.9711,2.2797,0;3.4848,1.0014,0;-.6013,5.3495,0;-.8653,-.5013,0;-1.5181,1.8794,0;1.3747,5.7049,0;.1731,2.4065,0;-.7929,3.5533,0;.8712,-.9993,0;.8707,2.0185,0;2.1664,4.0765,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-1.4975,4.6811,0;-1.6738,5.6655,0;-2.0778,5.0852,0;-.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;2.4462,5.3858,0;2.2729,6.3707,0;2.852,5.9649,0;2.3546,2.6004,0;1.5875,1.9589,0;3.9768,.9121,0;
Duplicates	ChEBI6389_p7;ChEBI91599_s0_p7;ChEBI136734_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6389_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6389_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6389_p7.sdf