CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182347_s0 (97508)

Formula C₂₀H₂₄O₄

MW 328.41

InChIKey BHPGSJYBVOBTHV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.1479

PSA 47.92

MR 96.148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.78012

PM7_Total_Energy_ev -3960.16016

PM7_Electronic_Energy_ev -30897.22175

PM7_Dipole_Debye 3.23983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev 0.123

PM7_COSMO_Area_square_ang 369.23

PM7_COSMO_Volue_cubic_ang 426.87

PM7_Electron_Affinity_ev -0.123

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.1735

PM7_Electronigativity_ev 4.1735

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.0270106191085766

OPENEYE_Name 4-[(2~{R})-2-(4-allyl-2-methoxy-phenoxy)propyl]-2-methoxy-phenol

SMILES c1cc(c(cc1CC=C)OC)OC(C)Cc2ccc(c(c2)OC)O

Canonical_SMILES C=CCc1ccc(c(c1)OC)O[C@@H](Cc1ccc(c(c1)OC)O)C

InChI 1/C20H24O4/c1-5-6-15-8-10-18(20(12-15)23-4)24-14(2)11-16-7-9-17(21)19(13-16)22-3/h5,7-10,12-14,21H,1,6,11H2,2-4H3

InChI_3D 1S/C20H24O4/c1-5-6-15-8-10-18(20(12-15)23-4)24-14(2)11-16-7-9-17(21)19(13-16)22-3/h5,7-10,12-14,21H,1,6,11H2,2-4H3/t14-/m1/s1

AuxInfo 1/0/N:13,15,17,16,14,18,2,1,4,3,19,5,6,20,7,8,9,10,12,11,21,23,22,24/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;;d13;;;;s7s14;s8;s15s19;s9;s11s16;s12s17;s10s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-4.8924,4.2312,0;-.8675,.4975,0;-5.8924,4.2326,0;.8675,1.5027,0;-4.8899,2.496,0;.8675,.4975,0;-4.3886,3.3673,0;-6.3937,3.3613,0;-.8675,1.5027,0;0,2.0104,0;-5.895,2.4886,0;2.5966,-1.505,0;2.5981,-.505,0;-2.3915,4.3732,0;.866,3.5104,0;-7.3937,1.6203,0;1.7328,-.0038,0;-3.3886,3.3703,0;-2.3886,3.3732,0;-7.3937,3.3627,0;0,3.0104,0;-6.3937,1.6218,0;-2.3856,2.3732,0;0,-.5,0;-4.643,4.6645,0;-1.3001,.2469,0;-6.1424,4.6656,0;1.3012,1.7514,0;-4.6379,2.0641,0;3.0293,-1.7556,0;2.1633,-1.7544,0;3.0315,-.2556,0;-2.8915,4.3717,0;-1.8915,4.3747,0;-2.393,4.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-7.3944,2.1203,0;-7.3929,1.1203,0;-7.8937,1.6196,0;1.9834,.4289,0;1.4822,-.4364,0;-3.39,3.8703,0;-3.3871,2.8703,0;-1.8886,3.3747,0;-7.6431,3.7961,0;

Duplicates ChEBI182347_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182347_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182347_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182347_s0.sdf

Formula	C₂₀H₂₄O₄
MW	328.41
InChIKey	BHPGSJYBVOBTHV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.1479
PSA	47.92
MR	96.148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.78012
PM7_Total_Energy_ev	-3960.16016
PM7_Electronic_Energy_ev	-30897.22175
PM7_Dipole_Debye	3.23983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	0.123
PM7_COSMO_Area_square_ang	369.23
PM7_COSMO_Volue_cubic_ang	426.87
PM7_Electron_Affinity_ev	-0.123
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.1735
PM7_Electronigativity_ev	4.1735
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.0270106191085766
OPENEYE_Name	4-[(2~{R})-2-(4-allyl-2-methoxy-phenoxy)propyl]-2-methoxy-phenol
SMILES	c1cc(c(cc1CC=C)OC)OC(C)Cc2ccc(c(c2)OC)O
Canonical_SMILES	C=CCc1ccc(c(c1)OC)O[C@@H](Cc1ccc(c(c1)OC)O)C
InChI	1/C20H24O4/c1-5-6-15-8-10-18(20(12-15)23-4)24-14(2)11-16-7-9-17(21)19(13-16)22-3/h5,7-10,12-14,21H,1,6,11H2,2-4H3
InChI_3D	1S/C20H24O4/c1-5-6-15-8-10-18(20(12-15)23-4)24-14(2)11-16-7-9-17(21)19(13-16)22-3/h5,7-10,12-14,21H,1,6,11H2,2-4H3/t14-/m1/s1
AuxInfo	1/0/N:13,15,17,16,14,18,2,1,4,3,19,5,6,20,7,8,9,10,12,11,21,23,22,24/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s4;s3;s5d10;s6d9;;d13;;;;s7s14;s8;s15s19;s9;s11s16;s12s17;s10s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-4.8924,4.2312,0;-.8675,.4975,0;-5.8924,4.2326,0;.8675,1.5027,0;-4.8899,2.496,0;.8675,.4975,0;-4.3886,3.3673,0;-6.3937,3.3613,0;-.8675,1.5027,0;0,2.0104,0;-5.895,2.4886,0;2.5966,-1.505,0;2.5981,-.505,0;-2.3915,4.3732,0;.866,3.5104,0;-7.3937,1.6203,0;1.7328,-.0038,0;-3.3886,3.3703,0;-2.3886,3.3732,0;-7.3937,3.3627,0;0,3.0104,0;-6.3937,1.6218,0;-2.3856,2.3732,0;0,-.5,0;-4.643,4.6645,0;-1.3001,.2469,0;-6.1424,4.6656,0;1.3012,1.7514,0;-4.6379,2.0641,0;3.0293,-1.7556,0;2.1633,-1.7544,0;3.0315,-.2556,0;-2.8915,4.3717,0;-1.8915,4.3747,0;-2.393,4.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-7.3944,2.1203,0;-7.3929,1.1203,0;-7.8937,1.6196,0;1.9834,.4289,0;1.4822,-.4364,0;-3.39,3.8703,0;-3.3871,2.8703,0;-1.8886,3.3747,0;-7.6431,3.7961,0;
Duplicates	ChEBI182347_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182347_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182347_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182347_s0.sdf