CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179638 (95597)

Formula C₂₄H₂₂O₄

MW 374.44

InChIKey RDUYMQQGTUMXQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.4272

PSA 58.92

MR 110.037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.49071

PM7_Total_Energy_ev -4424.94132

PM7_Electronic_Energy_ev -34776.87185

PM7_Dipole_Debye 2.93183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.145

PM7_COSMO_Area_square_ang 403.5

PM7_COSMO_Volue_cubic_ang 453.43

PM7_Electron_Affinity_ev 0.145

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.311678670440106

OPENEYE_Name 4-[(~{E})-2-[(2~{R},4~{R})-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-yl]vinyl]phenol

SMILES c1cc(ccc1C=CC2c3ccc(cc3OC(C2)c4ccc(cc4)O)OC)O

Canonical_SMILES COc1ccc2c(c1)O[C@H](C[C@@H]2/C=C/c1ccc(cc1)O)c1ccc(cc1)O

InChI 1/C24H22O4/c1-27-21-12-13-22-18(5-2-16-3-8-19(25)9-4-16)14-23(28-24(22)15-21)17-6-10-20(26)11-7-17/h2-13,15,18,23,25-26H,14H2,1H3

InChI_3D 1S/C24H22O4/c1-27-21-12-13-22-18(5-2-16-3-8-19(25)9-4-16)14-23(28-24(22)15-21)17-6-10-20(26)11-7-17/h2-13,15,18,23,25-26H,14H2,1H3/b5-2+/t18-,23+/m0/s1

AuxInfo 1/0/N:24,19,1,2,20,3,4,6,7,8,9,10,5,21,11,12,13,22,16,17,18,14,23,15,26,27,28,25/E:(3,4)(6,7)(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5;s11d14;s6d7;s8d9;s10d11;s12;w19;;s14s20s21;s13s21;;s15s23;s16;s17;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s21;s22;s23;s24;s24;s24;s26;s27;/rC:3.6708,-4.4917,0;5.0034,-3.3807,0;3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;4.3145,-5.2637,0;5.6471,-4.1527,0;3.5253,3.6518,0;5.1541,3.054,0;;.868,1.5138,0;4.0185,-3.554,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;5.3059,-5.0982,0;4.5146,3.8295,0;0,1.0057,0;3.3782,-2.786,0;3.7232,-1.8474,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-.8705,2.5031,0;2.6052,1.5109,0;5.9462,-5.8663,0;4.8591,4.7683,0;-.8675,1.5031,0;3.178,-4.5762,0;5.1752,-2.9111,0;2.6865,2.6219,0;5.1275,1.726,0;.8677,-.9978,0;4.1406,-5.7325,0;6.1395,-4.066,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;.8678,2.0138,0;2.8855,-2.8712,0;4.2159,-1.7621,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;3.9696,.9156,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;5.7737,-6.3356,0;4.5388,5.1521,0;

Duplicates ChEBI179638

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179638.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179638.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179638.sdf

Formula	C₂₄H₂₂O₄
MW	374.44
InChIKey	RDUYMQQGTUMXQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.4272
PSA	58.92
MR	110.037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.49071
PM7_Total_Energy_ev	-4424.94132
PM7_Electronic_Energy_ev	-34776.87185
PM7_Dipole_Debye	2.93183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.145
PM7_COSMO_Area_square_ang	403.5
PM7_COSMO_Volue_cubic_ang	453.43
PM7_Electron_Affinity_ev	0.145
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.311678670440106
OPENEYE_Name	4-[(~{E})-2-[(2~{R},4~{R})-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-yl]vinyl]phenol
SMILES	c1cc(ccc1C=CC2c3ccc(cc3OC(C2)c4ccc(cc4)O)OC)O
Canonical_SMILES	COc1ccc2c(c1)O[C@H](C[C@@H]2/C=C/c1ccc(cc1)O)c1ccc(cc1)O
InChI	1/C24H22O4/c1-27-21-12-13-22-18(5-2-16-3-8-19(25)9-4-16)14-23(28-24(22)15-21)17-6-10-20(26)11-7-17/h2-13,15,18,23,25-26H,14H2,1H3
InChI_3D	1S/C24H22O4/c1-27-21-12-13-22-18(5-2-16-3-8-19(25)9-4-16)14-23(28-24(22)15-21)17-6-10-20(26)11-7-17/h2-13,15,18,23,25-26H,14H2,1H3/b5-2+/t18-,23+/m0/s1
AuxInfo	1/0/N:24,19,1,2,20,3,4,6,7,8,9,10,5,21,11,12,13,22,16,17,18,14,23,15,26,27,28,25/E:(3,4)(6,7)(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5;s11d14;s6d7;s8d9;s10d11;s12;w19;;s14s20s21;s13s21;;s15s23;s16;s17;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s21;s22;s23;s24;s24;s24;s26;s27;/rC:3.6708,-4.4917,0;5.0034,-3.3807,0;3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;4.3145,-5.2637,0;5.6471,-4.1527,0;3.5253,3.6518,0;5.1541,3.054,0;;.868,1.5138,0;4.0185,-3.554,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;5.3059,-5.0982,0;4.5146,3.8295,0;0,1.0057,0;3.3782,-2.786,0;3.7232,-1.8474,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-.8705,2.5031,0;2.6052,1.5109,0;5.9462,-5.8663,0;4.8591,4.7683,0;-.8675,1.5031,0;3.178,-4.5762,0;5.1752,-2.9111,0;2.6865,2.6219,0;5.1275,1.726,0;.8677,-.9978,0;4.1406,-5.7325,0;6.1395,-4.066,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;.8678,2.0138,0;2.8855,-2.8712,0;4.2159,-1.7621,0;3.9687,.0821,0;3.6456,-.474,0;2.2803,-.8855,0;3.9696,.9156,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;5.7737,-6.3356,0;4.5388,5.1521,0;
Duplicates	ChEBI179638
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179638.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179638.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179638.sdf