CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13692_p7 (11476)

Formula C₁₉H₂₄NO₅

MW 346.4

InChIKey RGVPOXRFEPSFGH-LZCAWDCNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 3.0961

PSA 84.76

MR 99.5624

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.23624

PM7_Total_Energy_ev -4312.71624

PM7_Electronic_Energy_ev -35152.83556

PM7_Dipole_Debye 10.80721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.687

PM7_LUMO_Energy_ev -3.525

PM7_COSMO_Area_square_ang 346.57

PM7_COSMO_Volue_cubic_ang 417.88

PM7_Electron_Affinity_ev 3.525

PM7_Ionization_Energy_ev 11.687

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -7.606

PM7_Electronigativity_ev 7.606

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 7.087875030629748

OPENEYE_Name (1~{S})-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol

SMILES c1c2c(cc(c1O)O)C([NH2+]CC2)Cc3cc(c(c(c3)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)C[C@@H]1[NH2+]CCc2c1cc(O)c(c2)O

InChI 1/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/p+1/fC19H24NO5/h20H/q+1

InChI_3D 1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:16,17,18,13,14,19,3,4,1,2,7,5,6,15,8,9,10,11,12,20,21,22,23,24,25/E:(1,2)(7,8)(17,18)(23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;s3;d4;d10s11;s5;s13;s6;;;;s7s15;s14s15;s8;s9;s10s16;s11s17;s12s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s20;/rC:.8707,-.4993,0;.8707,1.5185,0;1.676,3.985,0;.345,2.872,0;1.7371,0,0;1.7414,1.0089,0;1.3296,3.0468,0;;0,1.0089,0;1.0312,4.7561,0;-.2998,3.6432,0;.04,4.5892,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;2.3633,5.8632,0;-1.9281,4.2337,0;-.2577,6.2954,0;1.9711,2.2797,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;1.3777,5.6942,0;-1.2844,3.4684,0;-.6014,5.3563,0;.8712,-.9993,0;.8707,2.0185,0;2.1687,4.0702,0;.1738,2.4023,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;2.4478,5.3704,0;2.2788,6.356,0;2.8561,5.9477,0;-1.5455,4.5555,0;-2.3108,3.9118,0;-2.25,4.6163,0;.2118,6.1236,0;-.7273,6.4672,0;-.0859,6.765,0;2.3546,2.6004,0;1.5875,1.9589,0;3.6585,1.4703,0;-.8646,-1.0013,0;-1.2998,1.2551,0;3.9768,.9121,0;

Duplicates DB13692_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13692_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13692_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13692_p7.sdf

Formula	C₁₉H₂₄NO₅
MW	346.4
InChIKey	RGVPOXRFEPSFGH-LZCAWDCNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	3.0961
PSA	84.76
MR	99.5624
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.23624
PM7_Total_Energy_ev	-4312.71624
PM7_Electronic_Energy_ev	-35152.83556
PM7_Dipole_Debye	10.80721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.687
PM7_LUMO_Energy_ev	-3.525
PM7_COSMO_Area_square_ang	346.57
PM7_COSMO_Volue_cubic_ang	417.88
PM7_Electron_Affinity_ev	3.525
PM7_Ionization_Energy_ev	11.687
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-7.606
PM7_Electronigativity_ev	7.606
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	7.087875030629748
OPENEYE_Name	(1~{S})-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol
SMILES	c1c2c(cc(c1O)O)C([NH2+]CC2)Cc3cc(c(c(c3)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)C[C@@H]1[NH2+]CCc2c1cc(O)c(c2)O
InChI	1/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/p+1/fC19H24NO5/h20H/q+1
InChI_3D	1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:16,17,18,13,14,19,3,4,1,2,7,5,6,15,8,9,10,11,12,20,21,22,23,24,25/E:(1,2)(7,8)(17,18)(23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;s3;d4;d10s11;s5;s13;s6;;;;s7s15;s14s15;s8;s9;s10s16;s11s17;s12s18;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s20;/rC:.8707,-.4993,0;.8707,1.5185,0;1.676,3.985,0;.345,2.872,0;1.7371,0,0;1.7414,1.0089,0;1.3296,3.0468,0;;0,1.0089,0;1.0312,4.7561,0;-.2998,3.6432,0;.04,4.5892,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;2.3633,5.8632,0;-1.9281,4.2337,0;-.2577,6.2954,0;1.9711,2.2797,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;1.3777,5.6942,0;-1.2844,3.4684,0;-.6014,5.3563,0;.8712,-.9993,0;.8707,2.0185,0;2.1687,4.0702,0;.1738,2.4023,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;2.4478,5.3704,0;2.2788,6.356,0;2.8561,5.9477,0;-1.5455,4.5555,0;-2.3108,3.9118,0;-2.25,4.6163,0;.2118,6.1236,0;-.7273,6.4672,0;-.0859,6.765,0;2.3546,2.6004,0;1.5875,1.9589,0;3.6585,1.4703,0;-.8646,-1.0013,0;-1.2998,1.2551,0;3.9768,.9121,0;
Duplicates	DB13692_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13692_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13692_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13692_p7.sdf