CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103358_t0 (3463)

Formula C₃₀H₃₀O₆

MW 486.56

InChIKey VOMXWGIAZVEBPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 6.67

PSA 108.74

MR 137.586

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.19698

PM7_Total_Energy_ev -5861.06904

PM7_Electronic_Energy_ev -47792.00407

PM7_Dipole_Debye 0.07942

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -9.89

PM7_LUMO_Energy_ev -1.88

PM7_COSMO_Area_square_ang 523.54

PM7_COSMO_Volue_cubic_ang 591.89

PM7_Electron_Affinity_ev 1.88

PM7_Ionization_Energy_ev 9.89

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -5.885

PM7_Electronigativity_ev 5.885

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 4.323748439450687

OPENEYE_Name 2-hydroxy-3-[10-(3-hydroxy-1,4-dioxo-2-naphthyl)decyl]naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)O)CCCCCCCCCCC3=C(C(=O)c4ccccc4C3=O)O

Canonical_SMILES OC1=C(CCCCCCCCCCC2=C(O)C(=O)c3c(C2=O)cccc3)C(=O)c2c(C1=O)cccc2

InChI 1/C30H30O6/c31-25-19-13-9-11-15-21(19)27(33)29(35)23(25)17-7-5-3-1-2-4-6-8-18-24-26(32)20-14-10-12-16-22(20)28(34)30(24)36/h9-16,35-36H,1-8,17-18H2

InChI_3D 1S/C30H30O6/c31-25-19-13-9-11-15-21(19)27(33)29(35)23(25)17-7-5-3-1-2-4-6-8-18-24-26(32)20-14-10-12-16-22(20)28(34)30(24)36/h9-16,35-36H,1-8,17-18H2

AuxInfo 1/0/N:29,30,27,28,25,26,23,24,1,2,3,4,5,6,7,8,21,22,9,10,11,12,17,18,13,14,15,16,19,20,31,32,33,34,35,36/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)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s11;s12;s13;s14;s15d17;s16d18;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28s29;d13;d14;d15;d16;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;/rC:;16.4752,-5.4967,0;0,1.0057,0;16.4752,-6.5024,0;.8679,-.4978,0;15.6073,-4.9989,0;.8679,1.5135,0;15.6073,-7.0102,0;1.7371,0,0;14.7381,-5.4967,0;1.7358,1.0057,0;14.7394,-6.5024,0;2.6038,-.4989,0;13.8714,-4.9978,0;2.6012,1.5124,0;13.874,-7.0091,0;3.4748,.0022,0;13.0004,-5.4989,0;3.4735,1.0079,0;13.0017,-6.5046,0;4.3408,-.4979,0;12.1345,-4.9988,0;5.2067,-.998,0;11.2685,-4.4987,0;6.0727,-1.4981,0;10.4025,-3.9986,0;6.9387,-1.9982,0;9.5366,-3.4985,0;7.8046,-2.4983,0;8.6706,-2.9984,0;2.6037,-1.4989,0;13.8716,-3.9978,0;2.5985,2.5124,0;13.8767,-8.0091,0;4.3394,1.5081,0;12.1358,-7.0048,0;-.4327,-.2506,0;16.9079,-5.2461,0;-.4337,1.2544,0;16.909,-6.7512,0;.8677,-.9978,0;15.6075,-4.4989,0;.8679,2.0135,0;15.6073,-7.5102,0;4.5908,-.0649,0;4.0907,-.9309,0;11.8844,-5.4318,0;12.3845,-4.5658,0;5.4568,-.565,0;4.9567,-1.431,0;11.0184,-4.9317,0;11.5186,-4.0657,0;6.3228,-1.0651,0;5.8226,-1.9311,0;10.1525,-4.4316,0;10.6526,-3.5656,0;7.1887,-1.5652,0;6.6886,-2.4312,0;9.2865,-3.9315,0;9.7866,-3.0655,0;8.0547,-2.0653,0;7.5546,-2.9313,0;8.4205,-3.4314,0;8.9207,-2.5654,0;4.3393,2.0081,0;12.136,-7.5048,0;

Duplicates CHEMBL103358_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103358_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103358_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103358_t0.sdf

Formula	C₃₀H₃₀O₆
MW	486.56
InChIKey	VOMXWGIAZVEBPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	6.67
PSA	108.74
MR	137.586
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.19698
PM7_Total_Energy_ev	-5861.06904
PM7_Electronic_Energy_ev	-47792.00407
PM7_Dipole_Debye	0.07942
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-9.89
PM7_LUMO_Energy_ev	-1.88
PM7_COSMO_Area_square_ang	523.54
PM7_COSMO_Volue_cubic_ang	591.89
PM7_Electron_Affinity_ev	1.88
PM7_Ionization_Energy_ev	9.89
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-5.885
PM7_Electronigativity_ev	5.885
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	4.323748439450687
OPENEYE_Name	2-hydroxy-3-[10-(3-hydroxy-1,4-dioxo-2-naphthyl)decyl]naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)O)CCCCCCCCCCC3=C(C(=O)c4ccccc4C3=O)O
Canonical_SMILES	OC1=C(CCCCCCCCCCC2=C(O)C(=O)c3c(C2=O)cccc3)C(=O)c2c(C1=O)cccc2
InChI	1/C30H30O6/c31-25-19-13-9-11-15-21(19)27(33)29(35)23(25)17-7-5-3-1-2-4-6-8-18-24-26(32)20-14-10-12-16-22(20)28(34)30(24)36/h9-16,35-36H,1-8,17-18H2
InChI_3D	1S/C30H30O6/c31-25-19-13-9-11-15-21(19)27(33)29(35)23(25)17-7-5-3-1-2-4-6-8-18-24-26(32)20-14-10-12-16-22(20)28(34)30(24)36/h9-16,35-36H,1-8,17-18H2
AuxInfo	1/0/N:29,30,27,28,25,26,23,24,1,2,3,4,5,6,7,8,21,22,9,10,11,12,17,18,13,14,15,16,19,20,31,32,33,34,35,36/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)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s11;s12;s13;s14;s15d17;s16d18;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28s29;d13;d14;d15;d16;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s36;/rC:;16.4752,-5.4967,0;0,1.0057,0;16.4752,-6.5024,0;.8679,-.4978,0;15.6073,-4.9989,0;.8679,1.5135,0;15.6073,-7.0102,0;1.7371,0,0;14.7381,-5.4967,0;1.7358,1.0057,0;14.7394,-6.5024,0;2.6038,-.4989,0;13.8714,-4.9978,0;2.6012,1.5124,0;13.874,-7.0091,0;3.4748,.0022,0;13.0004,-5.4989,0;3.4735,1.0079,0;13.0017,-6.5046,0;4.3408,-.4979,0;12.1345,-4.9988,0;5.2067,-.998,0;11.2685,-4.4987,0;6.0727,-1.4981,0;10.4025,-3.9986,0;6.9387,-1.9982,0;9.5366,-3.4985,0;7.8046,-2.4983,0;8.6706,-2.9984,0;2.6037,-1.4989,0;13.8716,-3.9978,0;2.5985,2.5124,0;13.8767,-8.0091,0;4.3394,1.5081,0;12.1358,-7.0048,0;-.4327,-.2506,0;16.9079,-5.2461,0;-.4337,1.2544,0;16.909,-6.7512,0;.8677,-.9978,0;15.6075,-4.4989,0;.8679,2.0135,0;15.6073,-7.5102,0;4.5908,-.0649,0;4.0907,-.9309,0;11.8844,-5.4318,0;12.3845,-4.5658,0;5.4568,-.565,0;4.9567,-1.431,0;11.0184,-4.9317,0;11.5186,-4.0657,0;6.3228,-1.0651,0;5.8226,-1.9311,0;10.1525,-4.4316,0;10.6526,-3.5656,0;7.1887,-1.5652,0;6.6886,-2.4312,0;9.2865,-3.9315,0;9.7866,-3.0655,0;8.0547,-2.0653,0;7.5546,-2.9313,0;8.4205,-3.4314,0;8.9207,-2.5654,0;4.3393,2.0081,0;12.136,-7.5048,0;
Duplicates	CHEMBL103358_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103358_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103358_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103358_t0.sdf