CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12840_s0 (10611)

Formula C₁₉H₂₄O₃

MW 300.4

InChIKey AADNQNOXNWEYHS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.6649

PSA 35.53

MR 88.949

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.84915

PM7_Total_Energy_ev -3544.59959

PM7_Electronic_Energy_ev -28620.29734

PM7_Dipole_Debye 2.1039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.418

PM7_LUMO_Energy_ev -0.115

PM7_COSMO_Area_square_ang 325.92

PM7_COSMO_Volue_cubic_ang 383.83

PM7_Electron_Affinity_ev 0.115

PM7_Ionization_Energy_ev 8.418

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -4.2665

PM7_Electronigativity_ev 4.2665

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 2.1923427977839336

OPENEYE_Name [(9~{R})-3,6,6,9-tetramethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] acetate

SMILES c1c(cc(c2c1OC(C3=C2CC(CC3)C)(C)C)OC(=O)C)C

Canonical_SMILES C[C@@H]1CCC2=C(C1)c1c(OC(=O)C)cc(cc1OC2(C)C)C

InChI 1/C19H24O3/c1-11-6-7-15-14(8-11)18-16(21-13(3)20)9-12(2)10-17(18)22-19(15,4)5/h9-11H,6-8H2,1-5H3

InChI_3D 1S/C19H24O3/c1-11-6-7-15-14(8-11)18-16(21-13(3)20)9-12(2)10-17(18)22-19(15,4)5/h9-11H,6-8H2,1-5H3/t11-/m1/s1

AuxInfo 1/0/N:17,15,16,18,19,12,11,10,2,1,13,4,9,7,8,6,5,3,14,20,22,21/E:(4,5)/rA:46cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;d7;;s7;s8;s11;s10s12;s8;s4;s9;s13;s14;s14;d9;s5s14;s6s9;s1;s2;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.5098,.866,0;.4981,-.8737,0;2.0078,-.0133,0;;1.5098,.8605,0;1.5058,-.8814,0;3.0202,-.024,0;3.5288,.8513,0;1.4986,-2.6134,0;3.5212,-.8973,0;4.5383,.8534,0;5.0414,-.0275,0;4.5328,-.9029,0;3.0288,1.7326,0;-1,.007,0;1.995,-3.4815,0;6.1751,-1.5075,0;2.7303,3.4569,0;3.9703,2.0696,0;.4986,-2.6093,0;2.0203,1.7335,0;2.0022,-1.7495,0;.2628,1.3007,0;.2453,-1.3051,0;3.6058,-1.3901,0;3.0507,-1.0666,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4257,.2923,0;5.4233,-.3502,0;4.4437,-1.3949,0;-.9965,.5069,0;-1.0035,-.493,0;-1.5,.0104,0;1.5609,-3.7297,0;2.429,-3.2333,0;2.2432,-3.9156,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;3.8018,2.5404,0;4.1388,1.5989,0;4.4411,2.2381,0;

Duplicates DB12840_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12840_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12840_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12840_s0.sdf

Formula	C₁₉H₂₄O₃
MW	300.4
InChIKey	AADNQNOXNWEYHS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.6649
PSA	35.53
MR	88.949
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.84915
PM7_Total_Energy_ev	-3544.59959
PM7_Electronic_Energy_ev	-28620.29734
PM7_Dipole_Debye	2.1039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.418
PM7_LUMO_Energy_ev	-0.115
PM7_COSMO_Area_square_ang	325.92
PM7_COSMO_Volue_cubic_ang	383.83
PM7_Electron_Affinity_ev	0.115
PM7_Ionization_Energy_ev	8.418
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-4.2665
PM7_Electronigativity_ev	4.2665
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	2.1923427977839336
OPENEYE_Name	[(9~{R})-3,6,6,9-tetramethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] acetate
SMILES	c1c(cc(c2c1OC(C3=C2CC(CC3)C)(C)C)OC(=O)C)C
Canonical_SMILES	C[C@@H]1CCC2=C(C1)c1c(OC(=O)C)cc(cc1OC2(C)C)C
InChI	1/C19H24O3/c1-11-6-7-15-14(8-11)18-16(21-13(3)20)9-12(2)10-17(18)22-19(15,4)5/h9-11H,6-8H2,1-5H3
InChI_3D	1S/C19H24O3/c1-11-6-7-15-14(8-11)18-16(21-13(3)20)9-12(2)10-17(18)22-19(15,4)5/h9-11H,6-8H2,1-5H3/t11-/m1/s1
AuxInfo	1/0/N:17,15,16,18,19,12,11,10,2,1,13,4,9,7,8,6,5,3,14,20,22,21/E:(4,5)/rA:46cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;d7;;s7;s8;s11;s10s12;s8;s4;s9;s13;s14;s14;d9;s5s14;s6s9;s1;s2;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.5098,.866,0;.4981,-.8737,0;2.0078,-.0133,0;;1.5098,.8605,0;1.5058,-.8814,0;3.0202,-.024,0;3.5288,.8513,0;1.4986,-2.6134,0;3.5212,-.8973,0;4.5383,.8534,0;5.0414,-.0275,0;4.5328,-.9029,0;3.0288,1.7326,0;-1,.007,0;1.995,-3.4815,0;6.1751,-1.5075,0;2.7303,3.4569,0;3.9703,2.0696,0;.4986,-2.6093,0;2.0203,1.7335,0;2.0022,-1.7495,0;.2628,1.3007,0;.2453,-1.3051,0;3.6058,-1.3901,0;3.0507,-1.0666,0;4.4516,1.3458,0;5.0086,1.0233,0;5.4257,.2923,0;5.4233,-.3502,0;4.4437,-1.3949,0;-.9965,.5069,0;-1.0035,-.493,0;-1.5,.0104,0;1.5609,-3.7297,0;2.429,-3.2333,0;2.2432,-3.9156,0;6.3478,-1.0382,0;6.0023,-1.9767,0;6.6443,-1.6802,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;3.8018,2.5404,0;4.1388,1.5989,0;4.4411,2.2381,0;
Duplicates	DB12840_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12840_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12840_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12840_s0.sdf