CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6376 (2780)

Formula C₁₆H₁₆O₂

MW 240.3

InChIKey BFGQXXNDFKWDMA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.0326

PSA 18.46

MR 74.561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.40041

PM7_Total_Energy_ev -2771.00111

PM7_Electronic_Energy_ev -19132.84155

PM7_Dipole_Debye 2.02523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.005

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 268.06

PM7_COSMO_Volue_cubic_ang 297.99

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.005

PM7_Energy_Gap_ev 7.403

PM7_Global_Hardness_ev 3.7015

PM7_Global_Softness_ev 0.270160745643658

PM7_Chemical_Potential_ev -4.3035

PM7_Electronigativity_ev 4.3035

PM7_Back_Donation_Energy_ev -0.925375

PM7_Electrophilicity_ev 2.501703667432122

OPENEYE_Name 6-methoxy-2,2-dimethyl-benzo[h]chromene

SMILES c1ccc2c(c1)c3c(cc2OC)C=CC(O3)(C)C

Canonical_SMILES COc1cc2C=CC(Oc2c2c1cccc2)(C)C

InChI 1/C16H16O2/c1-16(2)9-8-11-10-14(17-3)12-6-4-5-7-13(12)15(11)18-16/h4-10H,1-3H3

InChI_3D 1S/C16H16O2/c1-16(2)9-8-11-10-14(17-3)12-6-4-5-7-13(12)15(11)18-16/h4-10H,1-3H3

AuxInfo 1/0/N:14,15,16,2,1,4,3,11,12,5,8,7,6,10,9,13,18,17/E:(1,2)/rA:34nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s6d8;d5s7;s8;d11;s12;s13;s13;;s9s13;s10s16;s1;s2;s3;s4;s5;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.4981,-.8737,0;;1.5058,-.8814,0;.5098,.866,0;3.0288,1.7326,0;2.0078,-.0133,0;1.5098,.8605,0;3.5288,.8513,0;3.0202,-.024,0;2.0203,1.7335,0;4.5383,.8534,0;5.0414,-.0275,0;4.5328,-.9029,0;6.1751,-1.5075,0;4.221,-2.6249,0;2.0259,3.4655,0;3.5212,-.8973,0;1.5231,2.6011,0;.2453,-1.3051,0;-.5,.0035,0;1.754,-1.3155,0;.2628,1.3007,0;3.2806,2.1646,0;4.7889,1.2861,0;5.5414,-.0294,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;4.713,-2.714,0;4.1319,-3.1169,0;3.729,-2.5358,0;2.4581,3.2141,0;2.2773,3.8977,0;1.5937,3.7169,0;

Duplicates ChEBI6376

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6376.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6376.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6376.sdf

Formula	C₁₆H₁₆O₂
MW	240.3
InChIKey	BFGQXXNDFKWDMA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.0326
PSA	18.46
MR	74.561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.40041
PM7_Total_Energy_ev	-2771.00111
PM7_Electronic_Energy_ev	-19132.84155
PM7_Dipole_Debye	2.02523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.005
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	268.06
PM7_COSMO_Volue_cubic_ang	297.99
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.005
PM7_Energy_Gap_ev	7.403
PM7_Global_Hardness_ev	3.7015
PM7_Global_Softness_ev	0.270160745643658
PM7_Chemical_Potential_ev	-4.3035
PM7_Electronigativity_ev	4.3035
PM7_Back_Donation_Energy_ev	-0.925375
PM7_Electrophilicity_ev	2.501703667432122
OPENEYE_Name	6-methoxy-2,2-dimethyl-benzo[h]chromene
SMILES	c1ccc2c(c1)c3c(cc2OC)C=CC(O3)(C)C
Canonical_SMILES	COc1cc2C=CC(Oc2c2c1cccc2)(C)C
InChI	1/C16H16O2/c1-16(2)9-8-11-10-14(17-3)12-6-4-5-7-13(12)15(11)18-16/h4-10H,1-3H3
InChI_3D	1S/C16H16O2/c1-16(2)9-8-11-10-14(17-3)12-6-4-5-7-13(12)15(11)18-16/h4-10H,1-3H3
AuxInfo	1/0/N:14,15,16,2,1,4,3,11,12,5,8,7,6,10,9,13,18,17/E:(1,2)/rA:34nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s6d8;d5s7;s8;d11;s12;s13;s13;;s9s13;s10s16;s1;s2;s3;s4;s5;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.4981,-.8737,0;;1.5058,-.8814,0;.5098,.866,0;3.0288,1.7326,0;2.0078,-.0133,0;1.5098,.8605,0;3.5288,.8513,0;3.0202,-.024,0;2.0203,1.7335,0;4.5383,.8534,0;5.0414,-.0275,0;4.5328,-.9029,0;6.1751,-1.5075,0;4.221,-2.6249,0;2.0259,3.4655,0;3.5212,-.8973,0;1.5231,2.6011,0;.2453,-1.3051,0;-.5,.0035,0;1.754,-1.3155,0;.2628,1.3007,0;3.2806,2.1646,0;4.7889,1.2861,0;5.5414,-.0294,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;4.713,-2.714,0;4.1319,-3.1169,0;3.729,-2.5358,0;2.4581,3.2141,0;2.2773,3.8977,0;1.5937,3.7169,0;
Duplicates	ChEBI6376
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6376.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6376.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6376.sdf