CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13044 (10805)

Formula C₃₀H₃₀O₈

MW 518.56

InChIKey QBKSWRVVCFFDOT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 3.81

logP 6.3822

PSA 155.52

MR 148.895

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.09598

PM7_Total_Energy_ev -6451.4553

PM7_Electronic_Energy_ev -62286.94378

PM7_Dipole_Debye 5.09772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.371

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 482.69

PM7_COSMO_Volue_cubic_ang 593.41

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 8.371

PM7_Energy_Gap_ev 7.095

PM7_Global_Hardness_ev 3.5475

PM7_Global_Softness_ev 0.28188865398167723

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -0.886875

PM7_Electrophilicity_ev 3.2792321705426355

OPENEYE_Name 7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde

SMILES c1c2c(c(c(c(c2C(C)C)O)O)C=O)c(c(c1C)c3c(cc4c(c3O)c(c(c(c4C(C)C)O)O)C=O)C)O

Canonical_SMILES O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C

InChI 1/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3

InChI_3D 1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3

AuxInfo 1/0/N:25,26,27,28,23,24,1,2,21,22,29,30,11,12,3,4,9,10,13,14,7,8,5,6,17,18,15,16,19,20,31,32,35,36,33,34,37,38/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;s7;s5;s6;s1d7;s2d8;s3;s4;d5s7;d6s8;d9;d10;d13s17;d14s18;s9;s10;s11;s12;;;;;s13s25s26;s14s27s28;d21;d22;s15;s16;s17;s18;s19;s20;s1;s2;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s33;s34;s35;s36;s37;s38;/rC:.8679,1.5135,0;-2.3822,-2.3907,0;1.7358,1.0057,0;-3.2501,-1.8829,0;1.7371,0,0;-3.2514,-.8772,0;;-1.5143,-.8772,0;2.6038,-.4989,0;-4.1181,-.3783,0;0,1.0057,0;-1.5143,-1.8829,0;2.6012,1.5124,0;-4.1155,-2.3896,0;.8679,-.4978,0;-2.3822,-.3794,0;3.4748,.0022,0;-4.9891,-.8794,0;3.4735,1.0079,0;-4.9878,-1.8851,0;2.6036,-2.2489,0;-4.1179,1.3717,0;-.8675,1.5032,0;-.6468,-2.3803,0;1.5985,2.5097,0;3.5985,2.5151,0;-5.1108,-4.1422,0;-4.1082,-5.1395,0;2.5985,2.5124,0;-4.1108,-4.1395,0;3.4696,-2.749,0;-4.9839,1.8719,0;.8676,-1.4978,0;-2.3819,.6206,0;4.3408,-.4979,0;-5.8551,-.3793,0;4.9888,1.8833,0;-5.8537,-2.3853,0;.8679,2.0135,0;-2.3822,-2.8907,0;2.1706,-2.4988,0;-3.6849,1.6217,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.3981,-1.9466,0;-.2131,-2.6291,0;-.8956,-2.8141,0;1.5999,2.0097,0;1.5972,3.0097,0;1.0985,2.5084,0;3.5972,3.0151,0;3.5999,2.0151,0;4.0985,2.5164,0;-5.1095,-4.6422,0;-5.1122,-3.6422,0;-5.6108,-4.1436,0;-4.6082,-5.1409,0;-3.6082,-5.1382,0;-4.1068,-5.6395,0;2.5972,3.0124,0;-3.6108,-4.1382,0;1.3005,-1.7479,0;-2.8148,.8708,0;4.7738,-.248,0;-6.2881,-.6292,0;5.4219,1.6334,0;-6.2868,-2.1354,0;

Duplicates DB13044;DB17379

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13044.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13044.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13044.sdf

Formula	C₃₀H₃₀O₈
MW	518.56
InChIKey	QBKSWRVVCFFDOT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	3.81
logP	6.3822
PSA	155.52
MR	148.895
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.09598
PM7_Total_Energy_ev	-6451.4553
PM7_Electronic_Energy_ev	-62286.94378
PM7_Dipole_Debye	5.09772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.371
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	482.69
PM7_COSMO_Volue_cubic_ang	593.41
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	8.371
PM7_Energy_Gap_ev	7.095
PM7_Global_Hardness_ev	3.5475
PM7_Global_Softness_ev	0.28188865398167723
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-0.886875
PM7_Electrophilicity_ev	3.2792321705426355
OPENEYE_Name	7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde
SMILES	c1c2c(c(c(c(c2C(C)C)O)O)C=O)c(c(c1C)c3c(cc4c(c3O)c(c(c(c4C(C)C)O)O)C=O)C)O
Canonical_SMILES	O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C
InChI	1/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
InChI_3D	1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
AuxInfo	1/0/N:25,26,27,28,23,24,1,2,21,22,29,30,11,12,3,4,9,10,13,14,7,8,5,6,17,18,15,16,19,20,31,32,35,36,33,34,37,38/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;s7;s5;s6;s1d7;s2d8;s3;s4;d5s7;d6s8;d9;d10;d13s17;d14s18;s9;s10;s11;s12;;;;;s13s25s26;s14s27s28;d21;d22;s15;s16;s17;s18;s19;s20;s1;s2;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s33;s34;s35;s36;s37;s38;/rC:.8679,1.5135,0;-2.3822,-2.3907,0;1.7358,1.0057,0;-3.2501,-1.8829,0;1.7371,0,0;-3.2514,-.8772,0;;-1.5143,-.8772,0;2.6038,-.4989,0;-4.1181,-.3783,0;0,1.0057,0;-1.5143,-1.8829,0;2.6012,1.5124,0;-4.1155,-2.3896,0;.8679,-.4978,0;-2.3822,-.3794,0;3.4748,.0022,0;-4.9891,-.8794,0;3.4735,1.0079,0;-4.9878,-1.8851,0;2.6036,-2.2489,0;-4.1179,1.3717,0;-.8675,1.5032,0;-.6468,-2.3803,0;1.5985,2.5097,0;3.5985,2.5151,0;-5.1108,-4.1422,0;-4.1082,-5.1395,0;2.5985,2.5124,0;-4.1108,-4.1395,0;3.4696,-2.749,0;-4.9839,1.8719,0;.8676,-1.4978,0;-2.3819,.6206,0;4.3408,-.4979,0;-5.8551,-.3793,0;4.9888,1.8833,0;-5.8537,-2.3853,0;.8679,2.0135,0;-2.3822,-2.8907,0;2.1706,-2.4988,0;-3.6849,1.6217,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.3981,-1.9466,0;-.2131,-2.6291,0;-.8956,-2.8141,0;1.5999,2.0097,0;1.5972,3.0097,0;1.0985,2.5084,0;3.5972,3.0151,0;3.5999,2.0151,0;4.0985,2.5164,0;-5.1095,-4.6422,0;-5.1122,-3.6422,0;-5.6108,-4.1436,0;-4.6082,-5.1409,0;-3.6082,-5.1382,0;-4.1068,-5.6395,0;2.5972,3.0124,0;-3.6108,-4.1382,0;1.3005,-1.7479,0;-2.8148,.8708,0;4.7738,-.248,0;-6.2881,-.6292,0;5.4219,1.6334,0;-6.2868,-2.1354,0;
Duplicates	DB13044;DB17379
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13044.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13044.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13044.sdf