CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07479 (6928)

Formula C₁₈H₁₆O₃

MW 280.32

InChIKey WCUHTHVUZQCBTI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.3043

PSA 60.69

MR 82.3714

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.80585

PM7_Total_Energy_ev -3312.12551

PM7_Electronic_Energy_ev -23964.65937

PM7_Dipole_Debye 1.35727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 286.41

PM7_COSMO_Volue_cubic_ang 327.5

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -4.755

PM7_Electronigativity_ev 4.755

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 2.9524712718725517

OPENEYE_Name (2~{R},3~{R},4~{R})-1,2,3,4-tetrahydrobenzo[g]phenanthrene-2,3,4-triol

SMILES c1ccc2c(c1)ccc3c2c4c(cc3)C(C(C(C4)O)O)O

Canonical_SMILES O[C@@H]1Cc2c([C@H]([C@@H]1O)O)ccc1c2c2ccccc2cc1

InChI 1/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2

InChI_3D 1S/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2/t15-,17-,18-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,15,9,10,11,13,14,17,12,16,18,20,19,21/rA:37cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;d3s5;s6s7;d4s9;d10s11;s8;s12d13;s14;s13;s15;s16s17;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;.8683,-.5073,0;.0079,1.0047,0;1.7444,-.0096,0;.8816,2.5114,0;1.7549,3.0153,0;3.5038,3.0065,0;4.3784,2.4923,0;.8764,1.5003,0;2.6287,2.5026,0;1.7447,.9932,0;2.6227,1.4899,0;4.3726,1.4797,0;3.4895,.9812,0;3.4799,-.0271,0;5.2458,.9699,0;4.3509,-.5445,0;5.2339,-.0461,0;5.5945,1.9071,0;5.4615,-1.897,0;6.9606,.2387,0;-.4346,-.2472,0;.8653,-1.0073,0;-.4235,1.2575,0;2.1765,-.2612,0;.4493,2.7626,0;1.7567,3.5153,0;3.5061,3.5065,0;4.8131,2.7393,0;3.3035,-.495,0;2.9884,.0649,0;5.7374,.8784,0;4.0251,-.9238,0;5.4,-.5177,0;6.0875,1.9904,0;5.2855,-2.365,0;7.2777,-.1478,0;

Duplicates DB07479

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07479.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07479.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07479.sdf

Formula	C₁₈H₁₆O₃
MW	280.32
InChIKey	WCUHTHVUZQCBTI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.3043
PSA	60.69
MR	82.3714
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.80585
PM7_Total_Energy_ev	-3312.12551
PM7_Electronic_Energy_ev	-23964.65937
PM7_Dipole_Debye	1.35727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	286.41
PM7_COSMO_Volue_cubic_ang	327.5
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-4.755
PM7_Electronigativity_ev	4.755
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	2.9524712718725517
OPENEYE_Name	(2~{R},3~{R},4~{R})-1,2,3,4-tetrahydrobenzo[g]phenanthrene-2,3,4-triol
SMILES	c1ccc2c(c1)ccc3c2c4c(cc3)C(C(C(C4)O)O)O
Canonical_SMILES	O[C@@H]1Cc2c([C@H]([C@@H]1O)O)ccc1c2c2ccccc2cc1
InChI	1/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2
InChI_3D	1S/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2/t15-,17-,18-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,15,9,10,11,13,14,17,12,16,18,20,19,21/rA:37cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;d3s5;s6s7;d4s9;d10s11;s8;s12d13;s14;s13;s15;s16s17;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;.8683,-.5073,0;.0079,1.0047,0;1.7444,-.0096,0;.8816,2.5114,0;1.7549,3.0153,0;3.5038,3.0065,0;4.3784,2.4923,0;.8764,1.5003,0;2.6287,2.5026,0;1.7447,.9932,0;2.6227,1.4899,0;4.3726,1.4797,0;3.4895,.9812,0;3.4799,-.0271,0;5.2458,.9699,0;4.3509,-.5445,0;5.2339,-.0461,0;5.5945,1.9071,0;5.4615,-1.897,0;6.9606,.2387,0;-.4346,-.2472,0;.8653,-1.0073,0;-.4235,1.2575,0;2.1765,-.2612,0;.4493,2.7626,0;1.7567,3.5153,0;3.5061,3.5065,0;4.8131,2.7393,0;3.3035,-.495,0;2.9884,.0649,0;5.7374,.8784,0;4.0251,-.9238,0;5.4,-.5177,0;6.0875,1.9904,0;5.2855,-2.365,0;7.2777,-.1478,0;
Duplicates	DB07479
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07479.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07479.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07479.sdf