CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186259_s0 (100803)

Formula C₂₃H₂₈O₄

MW 368.47

InChIKey FNZKAXPXZXWCFJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.98

logP 5.0369

PSA 36.92

MR 107.559

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.17864

PM7_Total_Energy_ev -4383.21346

PM7_Electronic_Energy_ev -38853.45462

PM7_Dipole_Debye 1.26261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev 0.105

PM7_COSMO_Area_square_ang 384.3

PM7_COSMO_Volue_cubic_ang 475.07

PM7_Electron_Affinity_ev -0.105

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 8.727

PM7_Global_Hardness_ev 4.3635

PM7_Global_Softness_ev 0.22917382834880257

PM7_Chemical_Potential_ev -4.2585

PM7_Electronigativity_ev 4.2585

PM7_Back_Donation_Energy_ev -1.090875

PM7_Electrophilicity_ev 2.0780133207287728

OPENEYE_Name (2~{S})-2,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-chromane

SMILES c1ccc(cc1)C2(CCc3c(c(c(cc3OC)OC)CC=C(C)C)O2)OC

Canonical_SMILES COc1cc(OC)c(c2c1CC[C@@](O2)(OC)c1ccccc1)CC=C(C)C

InChI 1/C23H28O4/c1-16(2)11-12-18-20(24-3)15-21(25-4)19-13-14-23(26-5,27-22(18)19)17-9-7-6-8-10-17/h6-11,15H,12-14H2,1-5H3

InChI_3D 1S/C23H28O4/c1-16(2)11-12-18-20(24-3)15-21(25-4)19-13-14-23(26-5,27-22(18)19)17-9-7-6-8-10-17/h6-11,15H,12-14H2,1-5H3/t23-/m0/s1

AuxInfo 1/0/N:18,19,21,20,22,1,2,3,4,5,13,23,15,16,6,14,7,9,8,12,11,10,17,26,25,27,24/E:(1,2)(7,8)(9,10)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;;d13;s8;s15;s7s16;s14;s14;;;;s9s13;s10s17;s11s20;s12s21;s17s22;s1;s2;s3;s4;s5;s6;s13;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:7.1794,.3431,0;6.5373,-.4236,0;6.8419,1.2844,0;5.5477,-.2471,0;5.8524,1.461,0;;5.2002,.6961,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.8673,3.5138,0;.0011,4.0135,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;1.7329,-2.7483,0;-2.3827,1.3736,0;4.1665,2.8809,0;.8676,2.5138,0;2.6052,1.5109,0;.8671,-2.2478,0;-1.5182,1.8762,0;3.8219,1.9422,0;7.6716,.2553,0;6.708,-.8935,0;7.1646,1.6664,0;5.2267,-.6304,0;5.6837,1.9316,0;-.4327,-.2506,0;1.3002,3.764,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;4.6359,2.7087,0;3.6971,3.0532,0;4.3387,3.3503,0;1.3676,2.514,0;.3676,2.5136,0;

Duplicates ChEBI186259_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186259_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186259_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186259_s0.sdf

Formula	C₂₃H₂₈O₄
MW	368.47
InChIKey	FNZKAXPXZXWCFJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.98
logP	5.0369
PSA	36.92
MR	107.559
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.17864
PM7_Total_Energy_ev	-4383.21346
PM7_Electronic_Energy_ev	-38853.45462
PM7_Dipole_Debye	1.26261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	0.105
PM7_COSMO_Area_square_ang	384.3
PM7_COSMO_Volue_cubic_ang	475.07
PM7_Electron_Affinity_ev	-0.105
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	8.727
PM7_Global_Hardness_ev	4.3635
PM7_Global_Softness_ev	0.22917382834880257
PM7_Chemical_Potential_ev	-4.2585
PM7_Electronigativity_ev	4.2585
PM7_Back_Donation_Energy_ev	-1.090875
PM7_Electrophilicity_ev	2.0780133207287728
OPENEYE_Name	(2~{S})-2,5,7-trimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-chromane
SMILES	c1ccc(cc1)C2(CCc3c(c(c(cc3OC)OC)CC=C(C)C)O2)OC
Canonical_SMILES	COc1cc(OC)c(c2c1CC[C@@](O2)(OC)c1ccccc1)CC=C(C)C
InChI	1/C23H28O4/c1-16(2)11-12-18-20(24-3)15-21(25-4)19-13-14-23(26-5,27-22(18)19)17-9-7-6-8-10-17/h6-11,15H,12-14H2,1-5H3
InChI_3D	1S/C23H28O4/c1-16(2)11-12-18-20(24-3)15-21(25-4)19-13-14-23(26-5,27-22(18)19)17-9-7-6-8-10-17/h6-11,15H,12-14H2,1-5H3/t23-/m0/s1
AuxInfo	1/0/N:18,19,21,20,22,1,2,3,4,5,13,23,15,16,6,14,7,9,8,12,11,10,17,26,25,27,24/E:(1,2)(7,8)(9,10)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;;d13;s8;s15;s7s16;s14;s14;;;;s9s13;s10s17;s11s20;s12s21;s17s22;s1;s2;s3;s4;s5;s6;s13;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:7.1794,.3431,0;6.5373,-.4236,0;6.8419,1.2844,0;5.5477,-.2471,0;5.8524,1.461,0;;5.2002,.6961,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.8673,3.5138,0;.0011,4.0135,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;1.7329,-2.7483,0;-2.3827,1.3736,0;4.1665,2.8809,0;.8676,2.5138,0;2.6052,1.5109,0;.8671,-2.2478,0;-1.5182,1.8762,0;3.8219,1.9422,0;7.6716,.2553,0;6.708,-.8935,0;7.1646,1.6664,0;5.2267,-.6304,0;5.6837,1.9316,0;-.4327,-.2506,0;1.3002,3.764,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;4.6359,2.7087,0;3.6971,3.0532,0;4.3387,3.3503,0;1.3676,2.514,0;.3676,2.5136,0;
Duplicates	ChEBI186259_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186259_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186259_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186259_s0.sdf