CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27670_s0 (7749)

Formula C₁₉H₂₄O₆

MW 348.39

InChIKey MLKIARXZUAHWAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.5305

PSA 77.38

MR 93.8006

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.62737

PM7_Total_Energy_ev -4427.60088

PM7_Electronic_Energy_ev -35106.25159

PM7_Dipole_Debye 3.62199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.279

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 359.59

PM7_COSMO_Volue_cubic_ang 429.15

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 8.279

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -4.168

PM7_Electronigativity_ev 4.168

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 2.1128951593286307

OPENEYE_Name (1~{R},2~{R})-1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol

SMILES c1cc(c(cc1C(CO)C(c2ccc(c(c2)OC)OC)O)OC)OC

Canonical_SMILES OC[C@H]([C@H](c1ccc(c(c1)OC)OC)O)c1ccc(c(c1)OC)OC

InChI 1/C19H24O6/c1-22-15-7-5-12(9-17(15)24-3)14(11-20)19(21)13-6-8-16(23-2)18(10-13)25-4/h5-10,14,19-21H,11H2,1-4H3

InChI_3D 1S/C19H24O6/c1-22-15-7-5-12(9-17(15)24-3)14(11-20)19(21)13-6-8-16(23-2)18(10-13)25-4/h5-10,14,19-21H,11H2,1-4H3/t14-,19-/m0/s1

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,17,7,8,18,9,10,11,12,19,20,21,22,23,24,25/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;s7s17;s8s18;s17;s19;s9s13;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;/rC:;3.4634,-2.0063,0;-.8675,.4975,0;4.3265,-2.5113,0;.8675,1.5027,0;4.3354,-.5062,0;.8675,.4975,0;3.4634,-1.0063,0;-.8675,1.5027,0;5.1985,-2.0113,0;0,2.0104,0;5.2074,-1.0062,0;-2.3886,3.3732,0;6.7031,-3.8951,0;.866,3.5104,0;6.9394,-1.0112,0;1.2315,-.8691,0;1.7328,-.0038,0;2.5981,-.505,0;.7303,-1.7344,0;3.0994,.3603,0;-2.3856,2.3732,0;6.7089,-2.8951,0;0,3.0104,0;6.0748,-.5087,0;0,-.5,0;3.0297,-2.255,0;-1.3001,.2469,0;4.3244,-3.0113,0;1.3012,1.7514,0;4.3354,-.0062,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;7.2031,-3.898,0;6.2031,-3.8922,0;6.7001,-4.3951,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.6882,-1.4435,0;7.1907,-.5789,0;7.3717,-1.2624,0;1.6642,-1.1197,0;.7989,-.6184,0;1.9834,.4289,0;2.3475,-.9377,0;.9797,-2.1677,0;2.85,.7937,0;

Duplicates ChEBI27670_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27670_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27670_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27670_s0.sdf

Formula	C₁₉H₂₄O₆
MW	348.39
InChIKey	MLKIARXZUAHWAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.5305
PSA	77.38
MR	93.8006
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.62737
PM7_Total_Energy_ev	-4427.60088
PM7_Electronic_Energy_ev	-35106.25159
PM7_Dipole_Debye	3.62199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.279
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	359.59
PM7_COSMO_Volue_cubic_ang	429.15
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	8.279
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-4.168
PM7_Electronigativity_ev	4.168
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	2.1128951593286307
OPENEYE_Name	(1~{R},2~{R})-1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol
SMILES	c1cc(c(cc1C(CO)C(c2ccc(c(c2)OC)OC)O)OC)OC
Canonical_SMILES	OC[C@H]([C@H](c1ccc(c(c1)OC)OC)O)c1ccc(c(c1)OC)OC
InChI	1/C19H24O6/c1-22-15-7-5-12(9-17(15)24-3)14(11-20)19(21)13-6-8-16(23-2)18(10-13)25-4/h5-10,14,19-21H,11H2,1-4H3
InChI_3D	1S/C19H24O6/c1-22-15-7-5-12(9-17(15)24-3)14(11-20)19(21)13-6-8-16(23-2)18(10-13)25-4/h5-10,14,19-21H,11H2,1-4H3/t14-,19-/m0/s1
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,17,7,8,18,9,10,11,12,19,20,21,22,23,24,25/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;s7s17;s8s18;s17;s19;s9s13;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;/rC:;3.4634,-2.0063,0;-.8675,.4975,0;4.3265,-2.5113,0;.8675,1.5027,0;4.3354,-.5062,0;.8675,.4975,0;3.4634,-1.0063,0;-.8675,1.5027,0;5.1985,-2.0113,0;0,2.0104,0;5.2074,-1.0062,0;-2.3886,3.3732,0;6.7031,-3.8951,0;.866,3.5104,0;6.9394,-1.0112,0;1.2315,-.8691,0;1.7328,-.0038,0;2.5981,-.505,0;.7303,-1.7344,0;3.0994,.3603,0;-2.3856,2.3732,0;6.7089,-2.8951,0;0,3.0104,0;6.0748,-.5087,0;0,-.5,0;3.0297,-2.255,0;-1.3001,.2469,0;4.3244,-3.0113,0;1.3012,1.7514,0;4.3354,-.0062,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;7.2031,-3.898,0;6.2031,-3.8922,0;6.7001,-4.3951,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.6882,-1.4435,0;7.1907,-.5789,0;7.3717,-1.2624,0;1.6642,-1.1197,0;.7989,-.6184,0;1.9834,.4289,0;2.3475,-.9377,0;.9797,-2.1677,0;2.85,.7937,0;
Duplicates	ChEBI27670_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27670_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27670_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27670_s0.sdf