CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07435 (6882)

Formula C₂₀H₁₆O₃

MW 304.34

InChIKey GFANZDFKCCJYRF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 43

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 2.13

logP 2.8953

PSA 60.69

MR 91.0634

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.44154

PM7_Total_Energy_ev -3558.05515

PM7_Electronic_Energy_ev -26781.47806

PM7_Dipole_Debye 1.1284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.006

PM7_LUMO_Energy_ev -1.344

PM7_COSMO_Area_square_ang 301.6

PM7_COSMO_Volue_cubic_ang 349.4

PM7_Electron_Affinity_ev 1.344

PM7_Ionization_Energy_ev 8.006

PM7_Energy_Gap_ev 6.662

PM7_Global_Hardness_ev 3.331

PM7_Global_Softness_ev 0.30021014710297206

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -0.83275

PM7_Electrophilicity_ev 3.280640198138697

OPENEYE_Name (7~{R},8~{R},9~{R})-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol

SMILES c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O

Canonical_SMILES O[C@@H]1Cc2c([C@H]([C@@H]1O)O)cc1c3c2ccc2c3c(cc1)ccc2

InChI 1/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2

InChI_3D 1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,17,9,10,11,12,16,15,19,13,14,18,20,22,21,23/rA:39cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s2s4;d3s5;s6d8;s7;d9s10;s11d12s13;s8;s12d15;s16;s15;s17;s18s19;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s20;s21;s22;s23;/rC:6.0957,2.5573,0;6.1038,1.5444,0;5.209,3.0555,0;5.239,.0208,0;3.4625,3.0297,0;4.3653,-.49,0;2.6009,2.5193,0;2.6168,-.4964,0;5.2324,1.0319,0;4.3419,2.5344,0;3.4878,.0101,0;2.6098,1.5194,0;4.3489,1.5292,0;3.4835,1.0215,0;1.744,.0051,0;1.743,1.0139,0;.87,1.5131,0;.8722,-.5039,0;.0015,1.0096,0;;1.5174,-1.2679,0;-1.722,.7064,0;-.5997,-1.6441,0;6.5262,2.8116,0;6.5388,1.2979,0;5.2017,3.5554,0;5.6735,-.2266,0;3.457,3.5297,0;4.3681,-.99,0;2.1654,2.7649,0;2.6181,-.9964,0;.5476,1.8953,0;1.1901,1.8972,0;.5514,-.8874,0;-.1698,1.4793,0;-.4923,.0874,0;1.3479,-1.7383,0;-2.0433,1.0895,0;-1.0921,-1.7305,0;

Duplicates DB07435

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07435.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07435.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07435.sdf

Formula	C₂₀H₁₆O₃
MW	304.34
InChIKey	GFANZDFKCCJYRF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	43
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	2.13
logP	2.8953
PSA	60.69
MR	91.0634
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.44154
PM7_Total_Energy_ev	-3558.05515
PM7_Electronic_Energy_ev	-26781.47806
PM7_Dipole_Debye	1.1284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.006
PM7_LUMO_Energy_ev	-1.344
PM7_COSMO_Area_square_ang	301.6
PM7_COSMO_Volue_cubic_ang	349.4
PM7_Electron_Affinity_ev	1.344
PM7_Ionization_Energy_ev	8.006
PM7_Energy_Gap_ev	6.662
PM7_Global_Hardness_ev	3.331
PM7_Global_Softness_ev	0.30021014710297206
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-0.83275
PM7_Electrophilicity_ev	3.280640198138697
OPENEYE_Name	(7~{R},8~{R},9~{R})-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
SMILES	c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O
Canonical_SMILES	O[C@@H]1Cc2c([C@H]([C@@H]1O)O)cc1c3c2ccc2c3c(cc1)ccc2
InChI	1/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2
InChI_3D	1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,17,9,10,11,12,16,15,19,13,14,18,20,22,21,23/rA:39cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;s2s4;d3s5;s6d8;s7;d9s10;s11d12s13;s8;s12d15;s16;s15;s17;s18s19;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s19;s20;s21;s22;s23;/rC:6.0957,2.5573,0;6.1038,1.5444,0;5.209,3.0555,0;5.239,.0208,0;3.4625,3.0297,0;4.3653,-.49,0;2.6009,2.5193,0;2.6168,-.4964,0;5.2324,1.0319,0;4.3419,2.5344,0;3.4878,.0101,0;2.6098,1.5194,0;4.3489,1.5292,0;3.4835,1.0215,0;1.744,.0051,0;1.743,1.0139,0;.87,1.5131,0;.8722,-.5039,0;.0015,1.0096,0;;1.5174,-1.2679,0;-1.722,.7064,0;-.5997,-1.6441,0;6.5262,2.8116,0;6.5388,1.2979,0;5.2017,3.5554,0;5.6735,-.2266,0;3.457,3.5297,0;4.3681,-.99,0;2.1654,2.7649,0;2.6181,-.9964,0;.5476,1.8953,0;1.1901,1.8972,0;.5514,-.8874,0;-.1698,1.4793,0;-.4923,.0874,0;1.3479,-1.7383,0;-2.0433,1.0895,0;-1.0921,-1.7305,0;
Duplicates	DB07435
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07435.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07435.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07435.sdf