CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101303 (1389)

Formula C₁₇H₁₈O₃

MW 270.33

InChIKey IYWQUTMRGQXFJZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 3.03

logP 3.6915

PSA 54.37

MR 77.9203

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.95918

PM7_Total_Energy_ev -3216.57996

PM7_Electronic_Energy_ev -22863.08216

PM7_Dipole_Debye 5.61941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev -1.698

PM7_COSMO_Area_square_ang 289.46

PM7_COSMO_Volue_cubic_ang 331.94

PM7_Electron_Affinity_ev 1.698

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -5.645

PM7_Electronigativity_ev 5.645

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 4.036739929060046

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

SMILES c1ccc2c(c1)C(=C(C(=O)C2=O)CC3CCCCC3)O

Canonical_SMILES O=C1C(=C(O)c2c(C1=O)cccc2)CC1CCCCC1

InChI 1/C17H18O3/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-11-6-2-1-3-7-11/h4-5,8-9,11,18H,1-3,6-7,10H2

InChI_3D 1S/C17H18O3/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-11-6-2-1-3-7-11/h4-5,8-9,11,18H,1-3,6-7,10H2

AuxInfo 1/0/N:11,12,13,1,2,14,15,3,4,17,16,5,6,9,7,8,10,20,18,19/E:(2,3)(6,7)/rA:38nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s11;s12;s13;s14s15;s9s16;d8;d10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s20;/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;6.5399,-3.2637,0;5.5549,-3.0908,0;7.1865,-2.5008,0;5.2131,-2.1455,0;6.8447,-1.5555,0;5.8562,-1.3731,0;4.3408,-.4979,0;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;6.9721,-3.515,0;6.3683,-3.7333,0;5.5548,-3.5908,0;5.0624,-3.1771,0;7.6203,-2.2521,0;7.5063,-2.8851,0;4.78,-2.3955,0;4.891,-1.7631,0;6.8477,-1.0555,0;7.3374,-1.4707,0;6.0291,-.9039,0;4.5908,-.0649,0;4.0907,-.9309,0;3.0367,-1.749,0;

Duplicates CHEMBL101303

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101303.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101303.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101303.sdf

Formula	C₁₇H₁₈O₃
MW	270.33
InChIKey	IYWQUTMRGQXFJZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	3.03
logP	3.6915
PSA	54.37
MR	77.9203
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.95918
PM7_Total_Energy_ev	-3216.57996
PM7_Electronic_Energy_ev	-22863.08216
PM7_Dipole_Debye	5.61941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	-1.698
PM7_COSMO_Area_square_ang	289.46
PM7_COSMO_Volue_cubic_ang	331.94
PM7_Electron_Affinity_ev	1.698
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-5.645
PM7_Electronigativity_ev	5.645
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	4.036739929060046
OPENEYE_Name	3-(cyclohexylmethyl)-4-hydroxy-naphthalene-1,2-dione
SMILES	c1ccc2c(c1)C(=C(C(=O)C2=O)CC3CCCCC3)O
Canonical_SMILES	O=C1C(=C(O)c2c(C1=O)cccc2)CC1CCCCC1
InChI	1/C17H18O3/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-11-6-2-1-3-7-11/h4-5,8-9,11,18H,1-3,6-7,10H2
InChI_3D	1S/C17H18O3/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-11-6-2-1-3-7-11/h4-5,8-9,11,18H,1-3,6-7,10H2
AuxInfo	1/0/N:11,12,13,1,2,14,15,3,4,17,16,5,6,9,7,8,10,20,18,19/E:(2,3)(6,7)/rA:38nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s11;s12;s13;s14s15;s9s16;d8;d10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s20;/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;6.5399,-3.2637,0;5.5549,-3.0908,0;7.1865,-2.5008,0;5.2131,-2.1455,0;6.8447,-1.5555,0;5.8562,-1.3731,0;4.3408,-.4979,0;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;6.9721,-3.515,0;6.3683,-3.7333,0;5.5548,-3.5908,0;5.0624,-3.1771,0;7.6203,-2.2521,0;7.5063,-2.8851,0;4.78,-2.3955,0;4.891,-1.7631,0;6.8477,-1.0555,0;7.3374,-1.4707,0;6.0291,-.9039,0;4.5908,-.0649,0;4.0907,-.9309,0;3.0367,-1.749,0;
Duplicates	CHEMBL101303
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101303.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101303.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101303.sdf