CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07500 (6953)

Formula C₂₁H₂₂O₄

MW 338.4

InChIKey ZUGCRBMNFSAUOC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.5112

PSA 66.76

MR 100.507

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.31048

PM7_Total_Energy_ev -4056.65475

PM7_Electronic_Energy_ev -29943.94679

PM7_Dipole_Debye 3.4711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 386.07

PM7_COSMO_Volue_cubic_ang 425.26

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 2.6977883881735814

OPENEYE_Name (~{E})-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2cc(c(cc2O)OC)CC=C(C)C)O

Canonical_SMILES COc1cc(O)c(cc1CC=C(C)C)C(=O)/C=C/c1ccc(cc1)O

InChI 1/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3

InChI_3D 1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+

AuxInfo 1/0/N:18,19,20,15,1,2,13,21,3,4,14,5,6,17,7,9,10,8,16,11,12,23,22,24,25/E:(1,2)(5,6)(9,10)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s5;s3d4;d6s8;s6d9;s7;w13;;s8s14;d15;s17;s17;;s9s15;d16;s10;s11;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,-2.4975,0;-2.5997,-4.5026,0;;-1.7321,-3,0;-3.4672,-3.0001,0;0,2.0104,0;-1.7291,-4,0;-3.4731,-4.0052,0;0,-1,0;-.866,-1.5,0;-5.1963,-1.995,0;-.866,-2.5,0;-5.1933,-.995,0;-6.0579,-.4924,0;-4.3258,-.4975,0;-4.3391,-5.5052,0;-4.3317,-2.4975,0;0,-3,0;0,3.0104,0;-.8624,-4.4988,0;-4.3391,-4.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5959,-1.9975,0;-2.5982,-5.0026,0;.433,-1.25,0;-1.299,-1.25,0;-5.63,-2.2437,0;-6.3091,-.9247,0;-5.8066,-.0601,0;-6.4901,-.2411,0;-4.0771,-.9313,0;-4.5745,-.0638,0;-3.8921,-.2488,0;-3.8391,-5.5052,0;-4.8391,-5.5052,0;-4.3391,-6.0052,0;-4.583,-2.9298,0;-4.0804,-2.0652,0;-.433,3.2604,0;-.8617,-4.9988,0;

Duplicates DB07500

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07500.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07500.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07500.sdf

Formula	C₂₁H₂₂O₄
MW	338.4
InChIKey	ZUGCRBMNFSAUOC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.5112
PSA	66.76
MR	100.507
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.31048
PM7_Total_Energy_ev	-4056.65475
PM7_Electronic_Energy_ev	-29943.94679
PM7_Dipole_Debye	3.4711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	386.07
PM7_COSMO_Volue_cubic_ang	425.26
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	2.6977883881735814
OPENEYE_Name	(~{E})-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2cc(c(cc2O)OC)CC=C(C)C)O
Canonical_SMILES	COc1cc(O)c(cc1CC=C(C)C)C(=O)/C=C/c1ccc(cc1)O
InChI	1/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3
InChI_3D	1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+
AuxInfo	1/0/N:18,19,20,15,1,2,13,21,3,4,14,5,6,17,7,9,10,8,16,11,12,23,22,24,25/E:(1,2)(5,6)(9,10)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s5;s3d4;d6s8;s6d9;s7;w13;;s8s14;d15;s17;s17;;s9s15;d16;s10;s11;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,-2.4975,0;-2.5997,-4.5026,0;;-1.7321,-3,0;-3.4672,-3.0001,0;0,2.0104,0;-1.7291,-4,0;-3.4731,-4.0052,0;0,-1,0;-.866,-1.5,0;-5.1963,-1.995,0;-.866,-2.5,0;-5.1933,-.995,0;-6.0579,-.4924,0;-4.3258,-.4975,0;-4.3391,-5.5052,0;-4.3317,-2.4975,0;0,-3,0;0,3.0104,0;-.8624,-4.4988,0;-4.3391,-4.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5959,-1.9975,0;-2.5982,-5.0026,0;.433,-1.25,0;-1.299,-1.25,0;-5.63,-2.2437,0;-6.3091,-.9247,0;-5.8066,-.0601,0;-6.4901,-.2411,0;-4.0771,-.9313,0;-4.5745,-.0638,0;-3.8921,-.2488,0;-3.8391,-5.5052,0;-4.8391,-5.5052,0;-4.3391,-6.0052,0;-4.583,-2.9298,0;-4.0804,-2.0652,0;-.433,3.2604,0;-.8617,-4.9988,0;
Duplicates	DB07500
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07500.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07500.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07500.sdf