CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183067_s0 (97944)

Formula C₂₁H₂₂O₄

MW 338.4

InChIKey HXHCCUWOGMBIRD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 3.78

logP 4.3242

PSA 66.76

MR 99.2225

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.19201

PM7_Total_Energy_ev -4057.26362

PM7_Electronic_Energy_ev -31650.74213

PM7_Dipole_Debye 5.96529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 355.04

PM7_COSMO_Volue_cubic_ang 416.47

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -4.608

PM7_Electronigativity_ev 4.608

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 2.6709011320754716

OPENEYE_Name 6-hydroxy-3-[2-[(2~{R})-6-hydroxy-2-methyl-chromen-2-yl]ethyl]-2,4-dimethyl-benzaldehyde

SMILES c1cc(cc2c1OC(C=C2)(C)CCc3c(cc(c(c3C)C=O)O)C)O

Canonical_SMILES O=Cc1c(O)cc(c(c1C)CC[C@]1(C)C=Cc2c(O1)ccc(c2)O)C

InChI 1/C21H22O4/c1-13-10-19(24)18(12-22)14(2)17(13)7-9-21(3)8-6-15-11-16(23)4-5-20(15)25-21/h4-6,8,10-12,23-24H,7,9H2,1-3H3

InChI_3D 1S/C21H22O4/c1-13-10-19(24)18(12-22)14(2)17(13)7-9-21(3)8-6-15-11-16(23)4-5-20(15)25-21/h4-6,8,10-12,23-24H,7,9H2,1-3H3/t21-/m0/s1

AuxInfo 1/0/N:17,18,19,2,1,13,20,14,21,4,3,15,7,8,5,11,9,6,12,10,16,22,24,25,23/rA:47cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;d4;s6;s7d8;s1d5;s2d3;s4d6;s5;d13;s6;s14;s7;s8;s16;s9;s16s20;d15;s10s16;s11;s12;s1;s2;s3;s4;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;8.8008,.935,0;1.736,-.0012,0;8.4961,-.773,0;7.8112,1.1115,0;7.5066,-.5965,0;7.1691,.3449,0;1.7374,1.0057,0;;9.1483,-.0082,0;2.6026,-.5032,0;3.4761,-.0036,0;8.8335,-1.7144,0;3.4774,1.0034,0;7.4697,2.0514,0;6.8611,-1.3603,0;3.8219,1.9422,0;6.1847,.5205,0;5.2002,.6961,0;8.187,-2.4772,0;2.6052,1.5109,0;-.8653,-.5013,0;10.1327,-.1838,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;9.1218,1.3184,0;2.6012,-1.0032,0;3.9084,-.2548,0;9.3255,-1.8036,0;6.9998,1.8807,0;7.9397,2.2222,0;7.299,2.5214,0;7.2431,-1.683,0;6.4792,-1.0376,0;6.5384,-1.7422,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;6.0969,.0283,0;6.2725,1.0127,0;5.288,1.1883,0;5.1124,.2039,0;-.8646,-1.0013,0;10.4549,.1986,0;

Duplicates ChEBI183067_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183067_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183067_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183067_s0.sdf

Formula	C₂₁H₂₂O₄
MW	338.4
InChIKey	HXHCCUWOGMBIRD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	3.78
logP	4.3242
PSA	66.76
MR	99.2225
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.19201
PM7_Total_Energy_ev	-4057.26362
PM7_Electronic_Energy_ev	-31650.74213
PM7_Dipole_Debye	5.96529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	355.04
PM7_COSMO_Volue_cubic_ang	416.47
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-4.608
PM7_Electronigativity_ev	4.608
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	2.6709011320754716
OPENEYE_Name	6-hydroxy-3-[2-[(2~{R})-6-hydroxy-2-methyl-chromen-2-yl]ethyl]-2,4-dimethyl-benzaldehyde
SMILES	c1cc(cc2c1OC(C=C2)(C)CCc3c(cc(c(c3C)C=O)O)C)O
Canonical_SMILES	O=Cc1c(O)cc(c(c1C)CC[C@]1(C)C=Cc2c(O1)ccc(c2)O)C
InChI	1/C21H22O4/c1-13-10-19(24)18(12-22)14(2)17(13)7-9-21(3)8-6-15-11-16(23)4-5-20(15)25-21/h4-6,8,10-12,23-24H,7,9H2,1-3H3
InChI_3D	1S/C21H22O4/c1-13-10-19(24)18(12-22)14(2)17(13)7-9-21(3)8-6-15-11-16(23)4-5-20(15)25-21/h4-6,8,10-12,23-24H,7,9H2,1-3H3/t21-/m0/s1
AuxInfo	1/0/N:17,18,19,2,1,13,20,14,21,4,3,15,7,8,5,11,9,6,12,10,16,22,24,25,23/rA:47cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;d4;s6;s7d8;s1d5;s2d3;s4d6;s5;d13;s6;s14;s7;s8;s16;s9;s16s20;d15;s10s16;s11;s12;s1;s2;s3;s4;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;8.8008,.935,0;1.736,-.0012,0;8.4961,-.773,0;7.8112,1.1115,0;7.5066,-.5965,0;7.1691,.3449,0;1.7374,1.0057,0;;9.1483,-.0082,0;2.6026,-.5032,0;3.4761,-.0036,0;8.8335,-1.7144,0;3.4774,1.0034,0;7.4697,2.0514,0;6.8611,-1.3603,0;3.8219,1.9422,0;6.1847,.5205,0;5.2002,.6961,0;8.187,-2.4772,0;2.6052,1.5109,0;-.8653,-.5013,0;10.1327,-.1838,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;9.1218,1.3184,0;2.6012,-1.0032,0;3.9084,-.2548,0;9.3255,-1.8036,0;6.9998,1.8807,0;7.9397,2.2222,0;7.299,2.5214,0;7.2431,-1.683,0;6.4792,-1.0376,0;6.5384,-1.7422,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;6.0969,.0283,0;6.2725,1.0127,0;5.288,1.1883,0;5.1124,.2039,0;-.8646,-1.0013,0;10.4549,.1986,0;
Duplicates	ChEBI183067_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183067_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183067_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183067_s0.sdf