CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184255 (98987)

Formula C₂₁H₂₂O₄

MW 338.4

InChIKey VOCGSQHKPZSIKB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 4.616

PSA 55.76

MR 97.7365

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.25827

PM7_Total_Energy_ev -4057.11021

PM7_Electronic_Energy_ev -30897.73802

PM7_Dipole_Debye 3.48483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 373.69

PM7_COSMO_Volue_cubic_ang 416.27

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.5390612910743418

OPENEYE_Name (2~{S})-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3cc(c(cc3O2)OC)CC=C(C)C)O

Canonical_SMILES COc1cc2O[C@@H](CC(=O)c2cc1CC=C(C)C)c1ccc(cc1)O

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

InChI_3D 1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1

AuxInfo 1/0/N:18,19,20,14,21,1,2,3,4,5,16,6,15,8,9,11,7,13,12,17,10,24,22,25,23/E:(1,2)(6,7)(8,9)/rA:47cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5;d6s7;s3d4;s6d9;s7;;d14;s13;s8s16;s15;s15;;s9s14;d13;s10s17;s11;s12s20;s1;s2;s3;s4;s5;s6;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.4627,-1.005,0;-2.5988,.4962,0;-.8705,2.5031,0;-.8653,-.5013,0;2.5999,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8677,-.9978,0;.8678,2.0138,0;-1.7299,-1.5025,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.5388,5.1521,0;

Duplicates ChEBI184255

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184255.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184255.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184255.sdf

Formula	C₂₁H₂₂O₄
MW	338.4
InChIKey	VOCGSQHKPZSIKB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	4.616
PSA	55.76
MR	97.7365
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.25827
PM7_Total_Energy_ev	-4057.11021
PM7_Electronic_Energy_ev	-30897.73802
PM7_Dipole_Debye	3.48483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	373.69
PM7_COSMO_Volue_cubic_ang	416.27
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.5390612910743418
OPENEYE_Name	(2~{S})-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3cc(c(cc3O2)OC)CC=C(C)C)O
Canonical_SMILES	COc1cc2O[C@@H](CC(=O)c2cc1CC=C(C)C)c1ccc(cc1)O
InChI	1/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3
InChI_3D	1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1
AuxInfo	1/0/N:18,19,20,14,21,1,2,3,4,5,16,6,15,8,9,11,7,13,12,17,10,24,22,25,23/E:(1,2)(6,7)(8,9)/rA:47cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5;d6s7;s3d4;s6d9;s7;;d14;s13;s8s16;s15;s15;;s9s14;d13;s10s17;s11;s12s20;s1;s2;s3;s4;s5;s6;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.4627,-1.005,0;-2.5988,.4962,0;-.8705,2.5031,0;-.8653,-.5013,0;2.5999,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8677,-.9978,0;.8678,2.0138,0;-1.7299,-1.5025,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-.6147,-.9339,0;-1.1159,-.0686,0;4.5388,5.1521,0;
Duplicates	ChEBI184255
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184255.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184255.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184255.sdf