CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181658 (97121)

Formula C₁₇H₁₈O₅

MW 302.33

InChIKey CTJPDNXMUMTMJX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.8375

PSA 97.99

MR 84.2725

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.57336

PM7_Total_Energy_ev -3807.92693

PM7_Electronic_Energy_ev -27684.57057

PM7_Dipole_Debye 3.1199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.353

PM7_COSMO_Area_square_ang 309.14

PM7_COSMO_Volue_cubic_ang 349.08

PM7_Electron_Affinity_ev 0.353

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -4.63

PM7_Electronigativity_ev 4.63

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 2.5060673369184006

OPENEYE_Name 3-[(2,6-dihydroxy-3,4-dimethyl-phenyl)methyl]-2,4-dihydroxy-6-methyl-benzaldehyde

SMILES c1c(c(c(c(c1O)Cc2c(cc(c(c2O)C)C)O)O)C=O)C

Canonical_SMILES O=Cc1c(C)cc(c(c1O)Cc1c(O)cc(c(c1O)C)C)O

InChI 1/C17H18O5/c1-8-4-14(19)11(16(21)10(8)3)6-12-15(20)5-9(2)13(7-18)17(12)22/h4-5,7,19-22H,6H2,1-3H3

InChI_3D 1S/C17H18O5/c1-8-4-14(19)11(16(21)10(8)3)6-12-15(20)5-9(2)13(7-18)17(12)22/h4-5,7,19-22H,6H2,1-3H3

AuxInfo 1/0/N:15,14,16,2,1,17,13,5,4,6,8,7,3,10,9,12,11,18,20,19,22,21/rA:40nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s3;d2;s5;;;s1d7;s2d8;d3s7;d6s8;s3;s4;s5;s6;s7s8;d13;s9;s10;s11;s12;s1;s2;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;4.3376,2.4873,0;-.8675,1.5027,0;-.8675,.4975,0;4.3464,3.4873,0;3.4788,3.995,0;.8675,1.5027,0;2.6025,2.4976,0;.8675,.4975,0;3.47,1.9899,0;0,2.0104,0;2.6025,3.5027,0;-1.735,2.0001,0;-1.7328,-.0038,0;5.2161,3.9809,0;3.4877,4.995,0;1.735,2.0001,0;-1.7379,3.0001,0;1.7328,-.0038,0;3.4656,.9899,0;0,3.0104,0;1.7394,4.0078,0;0,-.5,0;4.7691,2.2347,0;-2.1673,1.7489,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;5.4629,3.546,0;4.9693,4.4157,0;5.6509,4.2277,0;2.9877,4.9994,0;3.9877,4.9905,0;3.4921,5.4949,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;3.0315,.7418,0;-.433,3.2604,0;1.7424,4.5078,0;

Duplicates ChEBI181658

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181658.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181658.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181658.sdf

Formula	C₁₇H₁₈O₅
MW	302.33
InChIKey	CTJPDNXMUMTMJX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.8375
PSA	97.99
MR	84.2725
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.57336
PM7_Total_Energy_ev	-3807.92693
PM7_Electronic_Energy_ev	-27684.57057
PM7_Dipole_Debye	3.1199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.353
PM7_COSMO_Area_square_ang	309.14
PM7_COSMO_Volue_cubic_ang	349.08
PM7_Electron_Affinity_ev	0.353
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-4.63
PM7_Electronigativity_ev	4.63
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	2.5060673369184006
OPENEYE_Name	3-[(2,6-dihydroxy-3,4-dimethyl-phenyl)methyl]-2,4-dihydroxy-6-methyl-benzaldehyde
SMILES	c1c(c(c(c(c1O)Cc2c(cc(c(c2O)C)C)O)O)C=O)C
Canonical_SMILES	O=Cc1c(C)cc(c(c1O)Cc1c(O)cc(c(c1O)C)C)O
InChI	1/C17H18O5/c1-8-4-14(19)11(16(21)10(8)3)6-12-15(20)5-9(2)13(7-18)17(12)22/h4-5,7,19-22H,6H2,1-3H3
InChI_3D	1S/C17H18O5/c1-8-4-14(19)11(16(21)10(8)3)6-12-15(20)5-9(2)13(7-18)17(12)22/h4-5,7,19-22H,6H2,1-3H3
AuxInfo	1/0/N:15,14,16,2,1,17,13,5,4,6,8,7,3,10,9,12,11,18,20,19,22,21/rA:40nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s3;d2;s5;;;s1d7;s2d8;d3s7;d6s8;s3;s4;s5;s6;s7s8;d13;s9;s10;s11;s12;s1;s2;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;4.3376,2.4873,0;-.8675,1.5027,0;-.8675,.4975,0;4.3464,3.4873,0;3.4788,3.995,0;.8675,1.5027,0;2.6025,2.4976,0;.8675,.4975,0;3.47,1.9899,0;0,2.0104,0;2.6025,3.5027,0;-1.735,2.0001,0;-1.7328,-.0038,0;5.2161,3.9809,0;3.4877,4.995,0;1.735,2.0001,0;-1.7379,3.0001,0;1.7328,-.0038,0;3.4656,.9899,0;0,3.0104,0;1.7394,4.0078,0;0,-.5,0;4.7691,2.2347,0;-2.1673,1.7489,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;5.4629,3.546,0;4.9693,4.4157,0;5.6509,4.2277,0;2.9877,4.9994,0;3.9877,4.9905,0;3.4921,5.4949,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;3.0315,.7418,0;-.433,3.2604,0;1.7424,4.5078,0;
Duplicates	ChEBI181658
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181658.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181658.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181658.sdf