CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195889_s0 (2538630)

Formula C₁₅H₁₆O₂

MW 228.29

InChIKey GQABTXZCLIPFNV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.2918

PSA 29.46

MR 68.6148

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.38032

PM7_Total_Energy_ev -2648.95825

PM7_Electronic_Energy_ev -18240.34671

PM7_Dipole_Debye 0.80751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 246.61

PM7_COSMO_Volue_cubic_ang 279.62

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 2.925263673890609

OPENEYE_Name (1~{S})-2,2-dimethyl-1,3-dihydrobenzo[f]chromen-1-ol

SMILES c1ccc2c(c1)ccc3c2C(C(CO3)(C)C)O

Canonical_SMILES O[C@@H]1c2c(OCC1(C)C)ccc1c2cccc1

InChI 1/C15H16O2/c1-15(2)9-17-12-8-7-10-5-3-4-6-11(10)13(12)14(15)16/h3-8,14,16H,9H2,1-2H3

InChI_3D 1S/C15H16O2/c1-15(2)9-17-12-8-7-10-5-3-4-6-11(10)13(12)14(15)16/h3-8,14,16H,9H2,1-2H3/t14-/m1/s1

AuxInfo 1/0/N:14,15,1,2,3,4,5,6,11,7,8,10,9,12,13,17,16/E:(1,2)/rA:33cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;s6d9;;s9;s11s12;s13;s13;s10s11;s12;s1;s2;s3;s4;s5;s6;s11;s11;s12;s14;s14;s14;s15;s15;s15;s17;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;5.0414,-.0275,0;3.5212,-.8973,0;4.5328,-.9029,0;6.1751,-1.5075,0;4.221,-2.6249,0;4.5383,.8534,0;3.6903,-1.8829,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.2806,2.1646,0;5.4257,.2923,0;5.4233,-.3502,0;3.0507,-1.0666,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;4.713,-2.714,0;3.729,-2.5358,0;4.1319,-3.1169,0;3.3058,-2.2025,0;

Duplicates CHEMBL5195889_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195889_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195889_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195889_s0.sdf

Formula	C₁₅H₁₆O₂
MW	228.29
InChIKey	GQABTXZCLIPFNV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.2918
PSA	29.46
MR	68.6148
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.38032
PM7_Total_Energy_ev	-2648.95825
PM7_Electronic_Energy_ev	-18240.34671
PM7_Dipole_Debye	0.80751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	246.61
PM7_COSMO_Volue_cubic_ang	279.62
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	2.925263673890609
OPENEYE_Name	(1~{S})-2,2-dimethyl-1,3-dihydrobenzo[f]chromen-1-ol
SMILES	c1ccc2c(c1)ccc3c2C(C(CO3)(C)C)O
Canonical_SMILES	O[C@@H]1c2c(OCC1(C)C)ccc1c2cccc1
InChI	1/C15H16O2/c1-15(2)9-17-12-8-7-10-5-3-4-6-11(10)13(12)14(15)16/h3-8,14,16H,9H2,1-2H3
InChI_3D	1S/C15H16O2/c1-15(2)9-17-12-8-7-10-5-3-4-6-11(10)13(12)14(15)16/h3-8,14,16H,9H2,1-2H3/t14-/m1/s1
AuxInfo	1/0/N:14,15,1,2,3,4,5,6,11,7,8,10,9,12,13,17,16/E:(1,2)/rA:33cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;s6d9;;s9;s11s12;s13;s13;s10s11;s12;s1;s2;s3;s4;s5;s6;s11;s11;s12;s14;s14;s14;s15;s15;s15;s17;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;5.0414,-.0275,0;3.5212,-.8973,0;4.5328,-.9029,0;6.1751,-1.5075,0;4.221,-2.6249,0;4.5383,.8534,0;3.6903,-1.8829,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.2806,2.1646,0;5.4257,.2923,0;5.4233,-.3502,0;3.0507,-1.0666,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;4.713,-2.714,0;3.729,-2.5358,0;4.1319,-3.1169,0;3.3058,-2.2025,0;
Duplicates	CHEMBL5195889_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195889_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195889_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195889_s0.sdf