CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195312 (108446)

Formula C₂₁H₂₄O₄

MW 340.42

InChIKey CTNFTPUIYFUXBE-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

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 3.49

logP 4.3929

PSA 66.76

MR 99.8963

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.33102

PM7_Total_Energy_ev -4084.6797

PM7_Electronic_Energy_ev -32960.12068

PM7_Dipole_Debye 4.17071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.177

PM7_LUMO_Energy_ev -0.085

PM7_COSMO_Area_square_ang 362.18

PM7_COSMO_Volue_cubic_ang 440.87

PM7_Electron_Affinity_ev 0.085

PM7_Ionization_Energy_ev 9.177

PM7_Energy_Gap_ev 9.092

PM7_Global_Hardness_ev 4.546

PM7_Global_Softness_ev 0.21997360316761988

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -1.1365

PM7_Electrophilicity_ev 2.358794654641443

OPENEYE_Name 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid

SMILES c1ccc(cc1)CCc2cc(c(c(c2C(=O)O)O)CC=C(C)C)OC

Canonical_SMILES COc1cc(CCc2ccccc2)c(c(c1CC=C(C)C)O)C(=O)O

InChI 1/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24)

AuxInfo 1/1/N:16,17,18,1,2,3,4,5,13,20,21,19,6,15,8,9,10,11,7,12,14,23,22,24,25/E:(1,2)(5,6)(7,8)(23,24)/F:16,17,18,1,2,3,4,5,13,20,21,19,6,15,8,9,10,11,7,12,14,23,24,22,25/E:(1,2)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;s7;d13;s15;s15;;s10s13;s8;s9s20;d14;s12;s14;s11s18;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,5.5117,0;-.8698,5.5143,0;0,2.0104,0;0,5.0104,0;-.0001,7.0156,0;.8697,6.5117,0;-.8743,6.5194,0;.012,9.7655,0;-1.7351,5.013,0;-.8518,10.2693,0;-1.72,9.7732,0;-.8474,11.2693,0;1.7401,8.0092,0;.0076,8.7655,0;0,3.0104,0;0,4.0104,0;-2.6018,5.5117,0;-1.7396,7.0207,0;-1.7336,4.013,0;1.7372,7.0092,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,5.261,0;.4461,10.0136,0;-1.472,9.339,0;-1.9681,10.2073,0;-2.1542,9.5251,0;-1.3474,11.2715,0;-.3474,11.2671,0;-.8452,11.7693,0;1.2401,8.0106,0;1.7415,8.5092,0;2.2401,8.0077,0;.5076,8.7633,0;-.4924,8.7677,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-2.1729,6.7713,0;-2.1662,3.7623,0;

Duplicates ChEBI195312

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195312.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195312.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195312.sdf

Formula	C₂₁H₂₄O₄
MW	340.42
InChIKey	CTNFTPUIYFUXBE-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
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	3.49
logP	4.3929
PSA	66.76
MR	99.8963
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.33102
PM7_Total_Energy_ev	-4084.6797
PM7_Electronic_Energy_ev	-32960.12068
PM7_Dipole_Debye	4.17071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.177
PM7_LUMO_Energy_ev	-0.085
PM7_COSMO_Area_square_ang	362.18
PM7_COSMO_Volue_cubic_ang	440.87
PM7_Electron_Affinity_ev	0.085
PM7_Ionization_Energy_ev	9.177
PM7_Energy_Gap_ev	9.092
PM7_Global_Hardness_ev	4.546
PM7_Global_Softness_ev	0.21997360316761988
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-1.1365
PM7_Electrophilicity_ev	2.358794654641443
OPENEYE_Name	2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid
SMILES	c1ccc(cc1)CCc2cc(c(c(c2C(=O)O)O)CC=C(C)C)OC
Canonical_SMILES	COc1cc(CCc2ccccc2)c(c(c1CC=C(C)C)O)C(=O)O
InChI	1/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24)
AuxInfo	1/1/N:16,17,18,1,2,3,4,5,13,20,21,19,6,15,8,9,10,11,7,12,14,23,22,24,25/E:(1,2)(5,6)(7,8)(23,24)/F:16,17,18,1,2,3,4,5,13,20,21,19,6,15,8,9,10,11,7,12,14,23,24,22,25/E:(1,2)(5,6)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;s7;d13;s15;s15;;s10s13;s8;s9s20;d14;s12;s14;s11s18;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,5.5117,0;-.8698,5.5143,0;0,2.0104,0;0,5.0104,0;-.0001,7.0156,0;.8697,6.5117,0;-.8743,6.5194,0;.012,9.7655,0;-1.7351,5.013,0;-.8518,10.2693,0;-1.72,9.7732,0;-.8474,11.2693,0;1.7401,8.0092,0;.0076,8.7655,0;0,3.0104,0;0,4.0104,0;-2.6018,5.5117,0;-1.7396,7.0207,0;-1.7336,4.013,0;1.7372,7.0092,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,5.261,0;.4461,10.0136,0;-1.472,9.339,0;-1.9681,10.2073,0;-2.1542,9.5251,0;-1.3474,11.2715,0;-.3474,11.2671,0;-.8452,11.7693,0;1.2401,8.0106,0;1.7415,8.5092,0;2.2401,8.0077,0;.5076,8.7633,0;-.4924,8.7677,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-2.1729,6.7713,0;-2.1662,3.7623,0;
Duplicates	ChEBI195312
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195312.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195312.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195312.sdf