CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103629 (3740)

Formula C₂₃H₃₀O₃

MW 354.49

InChIKey ZBTRLKRXGYNHGP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 6.0321

PSA 54.37

MR 106.762

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.0942

PM7_Total_Energy_ev -4116.33333

PM7_Electronic_Energy_ev -31994.18638

PM7_Dipole_Debye 5.69781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev -1.723

PM7_COSMO_Area_square_ang 413.67

PM7_COSMO_Volue_cubic_ang 464.19

PM7_Electron_Affinity_ev 1.723

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -5.6875

PM7_Electronigativity_ev 5.6875

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 4.079664049691008

OPENEYE_Name 3-(7-cyclohexylheptyl)-4-hydroxy-naphthalene-1,2-dione

SMILES c1ccc2c(c1)C(=C(C(=O)C2=O)CCCCCCCC3CCCCC3)O

Canonical_SMILES O=C1C(=O)C(=C(c2c1cccc2)O)CCCCCCCC1CCCCC1

InChI 1/C23H30O3/c24-21-18-14-9-10-15-19(18)22(25)23(26)20(21)16-8-3-1-2-5-11-17-12-6-4-7-13-17/h9-10,14-15,17,24H,1-8,11-13,16H2

InChI_3D 1S/C23H30O3/c24-21-18-14-9-10-15-19(18)22(25)23(26)20(21)16-8-3-1-2-5-11-17-12-6-4-7-13-17/h9-10,14-15,17,24H,1-8,11-13,16H2

AuxInfo 1/0/N:23,22,21,11,20,12,13,19,1,2,18,14,15,3,4,17,16,5,6,9,7,8,10,26,24,25/E:(6,7)(12,13)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s11;s12;s13;s14s15;s9;s16;s17;s18;s19;s20;s21s22;d8;d10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;11.7357,-6.2643,0;10.7507,-6.0914,0;12.3823,-5.5014,0;10.4089,-5.1461,0;12.0405,-4.5561,0;11.052,-4.3737,0;4.3408,-.4979,0;9.5366,-3.4985,0;5.2067,-.998,0;8.6706,-2.9984,0;6.0727,-1.4981,0;7.8046,-2.4983,0;6.9387,-1.9982,0;2.5985,2.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;12.1679,-6.5156,0;11.5641,-6.7339,0;10.7506,-6.5914,0;10.2582,-6.1777,0;12.8161,-5.2527,0;12.7021,-5.8857,0;9.9758,-5.3961,0;10.0868,-4.7637,0;12.0435,-4.0561,0;12.5332,-4.4713,0;11.2249,-3.9045,0;4.5908,-.0649,0;4.0907,-.9309,0;9.2865,-3.9315,0;9.7866,-3.0655,0;5.4568,-.565,0;4.9567,-1.431,0;8.4205,-3.4314,0;8.9207,-2.5654,0;6.3228,-1.0651,0;5.8226,-1.9311,0;7.5546,-2.9313,0;8.0547,-2.0653,0;7.1887,-1.5652,0;6.6886,-2.4312,0;3.0367,-1.749,0;

Duplicates CHEMBL103629

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103629.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103629.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103629.sdf

Formula	C₂₃H₃₀O₃
MW	354.49
InChIKey	ZBTRLKRXGYNHGP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	6.0321
PSA	54.37
MR	106.762
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.0942
PM7_Total_Energy_ev	-4116.33333
PM7_Electronic_Energy_ev	-31994.18638
PM7_Dipole_Debye	5.69781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	-1.723
PM7_COSMO_Area_square_ang	413.67
PM7_COSMO_Volue_cubic_ang	464.19
PM7_Electron_Affinity_ev	1.723
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-5.6875
PM7_Electronigativity_ev	5.6875
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	4.079664049691008
OPENEYE_Name	3-(7-cyclohexylheptyl)-4-hydroxy-naphthalene-1,2-dione
SMILES	c1ccc2c(c1)C(=C(C(=O)C2=O)CCCCCCCC3CCCCC3)O
Canonical_SMILES	O=C1C(=O)C(=C(c2c1cccc2)O)CCCCCCCC1CCCCC1
InChI	1/C23H30O3/c24-21-18-14-9-10-15-19(18)22(25)23(26)20(21)16-8-3-1-2-5-11-17-12-6-4-7-13-17/h9-10,14-15,17,24H,1-8,11-13,16H2
InChI_3D	1S/C23H30O3/c24-21-18-14-9-10-15-19(18)22(25)23(26)20(21)16-8-3-1-2-5-11-17-12-6-4-7-13-17/h9-10,14-15,17,24H,1-8,11-13,16H2
AuxInfo	1/0/N:23,22,21,11,20,12,13,19,1,2,18,14,15,3,4,17,16,5,6,9,7,8,10,26,24,25/E:(6,7)(12,13)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s11;s12;s13;s14s15;s9;s16;s17;s18;s19;s20;s21s22;d8;d10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;11.7357,-6.2643,0;10.7507,-6.0914,0;12.3823,-5.5014,0;10.4089,-5.1461,0;12.0405,-4.5561,0;11.052,-4.3737,0;4.3408,-.4979,0;9.5366,-3.4985,0;5.2067,-.998,0;8.6706,-2.9984,0;6.0727,-1.4981,0;7.8046,-2.4983,0;6.9387,-1.9982,0;2.5985,2.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;12.1679,-6.5156,0;11.5641,-6.7339,0;10.7506,-6.5914,0;10.2582,-6.1777,0;12.8161,-5.2527,0;12.7021,-5.8857,0;9.9758,-5.3961,0;10.0868,-4.7637,0;12.0435,-4.0561,0;12.5332,-4.4713,0;11.2249,-3.9045,0;4.5908,-.0649,0;4.0907,-.9309,0;9.2865,-3.9315,0;9.7866,-3.0655,0;5.4568,-.565,0;4.9567,-1.431,0;8.4205,-3.4314,0;8.9207,-2.5654,0;6.3228,-1.0651,0;5.8226,-1.9311,0;7.5546,-2.9313,0;8.0547,-2.0653,0;7.1887,-1.5652,0;6.6886,-2.4312,0;3.0367,-1.749,0;
Duplicates	CHEMBL103629
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103629.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103629.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103629.sdf