CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13692_p0 (11475)

Formula C₁₉H₂₃NO₅

MW 345.39

InChIKey RGVPOXRFEPSFGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.8819

PSA 80.18

MR 98.5997

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.07839

PM7_Total_Energy_ev -4305.1967

PM7_Electronic_Energy_ev -34927.61579

PM7_Dipole_Debye 5.88472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -0.2

PM7_COSMO_Area_square_ang 340.45

PM7_COSMO_Volue_cubic_ang 420.72

PM7_Electron_Affinity_ev 0.2

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -4.384

PM7_Electronigativity_ev 4.384

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 2.2967801147227536

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

SMILES c1c2c(cc(c1O)O)C(NCC2)Cc3cc(c(c(c3)OC)OC)OC

Canonical_SMILES COc1cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC

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

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/t14-/m0/s1

AuxInfo 1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.9191,1.2491,0;-.8646,-1.0013,0;-1.2998,1.2551,0;

Duplicates DB13692_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13692_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13692_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13692_p0.sdf

Formula	C₁₉H₂₃NO₅
MW	345.39
InChIKey	RGVPOXRFEPSFGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.8819
PSA	80.18
MR	98.5997
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.07839
PM7_Total_Energy_ev	-4305.1967
PM7_Electronic_Energy_ev	-34927.61579
PM7_Dipole_Debye	5.88472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-0.2
PM7_COSMO_Area_square_ang	340.45
PM7_COSMO_Volue_cubic_ang	420.72
PM7_Electron_Affinity_ev	0.2
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-4.384
PM7_Electronigativity_ev	4.384
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	2.2967801147227536
OPENEYE_Name	(1~{S})-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILES	c1c2c(cc(c1O)O)C(NCC2)Cc3cc(c(c(c3)OC)OC)OC
Canonical_SMILES	COc1cc(C[C@@H]2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC
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
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/t14-/m0/s1
AuxInfo	1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.9191,1.2491,0;-.8646,-1.0013,0;-1.2998,1.2551,0;
Duplicates	DB13692_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13692_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13692_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13692_p0.sdf