CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6720 (3008)

Formula C₂₂H₃₀O₆

MW 390.48

InChIKey JCRROBQLLRCCAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.4884

PSA 74.22

MR 107.693

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.82865

PM7_Total_Energy_ev -4876.4684

PM7_Electronic_Energy_ev -43102.81209

PM7_Dipole_Debye 4.10334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 399.93

PM7_COSMO_Volue_cubic_ang 489.85

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 2.498297901406813

OPENEYE_Name (4~{R},6~{R})-6-allyl-6-[(1~{S},2~{R})-2-hydroxy-1-methyl-2-(3,4,5-trimethoxyphenyl)ethyl]-4-methoxy-cyclohex-2-en-1-one

SMILES c1c(cc(c(c1OC)OC)OC)C(C(C2(C(=O)C=CC(C2)OC)CC=C)C)O

Canonical_SMILES C=CC[C@@]1(C[C@@H](OC)C=CC1=O)[C@@H]([C@H](c1cc(OC)c(c(c1)OC)OC)O)C

InChI 1/C22H30O6/c1-7-10-22(13-16(25-3)8-9-19(22)23)14(2)20(24)15-11-17(26-4)21(28-6)18(12-15)27-5/h7-9,11-12,14,16,20,24H,1,10,13H2,2-6H3

InChI_3D 1S/C22H30O6/c1-7-10-22(13-16(25-3)8-9-19(22)23)14(2)20(24)15-11-17(26-4)21(28-6)18(12-15)27-5/h7-9,11-12,14,16,20,24H,1,10,13H2,2-6H3/t14-,16+,20-,22-/m1/s1

AuxInfo 1/0/N:10,15,19,16,17,18,11,8,7,20,1,2,12,22,3,13,4,5,9,21,6,14,23,24,28,25,26,27/E:(4,5)(11,12)(17,18)(26,27)/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s7;;d10;;s8s12;s9s12;;;;;;s11s14;s3;s14s15s21;d9;s21;s4s16;s5s17;s6s18;s13s19;s1;s2;s7;s8;s10;s10;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s24;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.6317,-4.0902,0;.2942,-5.0315,0;-.0104,-3.3235,0;-4.0474,-2.0768,0;-3.7073,-3.0171,0;-1.3475,-4.4432,0;-.6954,-5.208,0;-1,-3.5,0;-2,-1.75,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;-3.0688,-6.5971,0;-2.7228,-3.1927,0;0,-1.75,0;-1,-1.75,0;.3311,-2.3836,0;1,-1.75,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-2.2057,-6.092,0;-1.3001,.2469,0;1.3001,.2469,0;1.1239,-4.0024,0;.6169,-5.4135,0;-4.5397,-1.989,0;-3.7253,-1.6944,0;-4.0294,-3.3995,0;-1.6674,-4.8275,0;-1.7805,-4.1932,0;-.5225,-5.6772,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.8162,-7.0286,0;-3.3213,-6.1655,0;-3.5003,-6.8496,0;-2.635,-2.7005,0;-2.8106,-3.685,0;0,-2.25,0;-1,-1.25,0;1.25,-2.183,0;

Duplicates ChEBI6720

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6720.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6720.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6720.sdf

Formula	C₂₂H₃₀O₆
MW	390.48
InChIKey	JCRROBQLLRCCAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.4884
PSA	74.22
MR	107.693
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.82865
PM7_Total_Energy_ev	-4876.4684
PM7_Electronic_Energy_ev	-43102.81209
PM7_Dipole_Debye	4.10334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	399.93
PM7_COSMO_Volue_cubic_ang	489.85
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	2.498297901406813
OPENEYE_Name	(4~{R},6~{R})-6-allyl-6-[(1~{S},2~{R})-2-hydroxy-1-methyl-2-(3,4,5-trimethoxyphenyl)ethyl]-4-methoxy-cyclohex-2-en-1-one
SMILES	c1c(cc(c(c1OC)OC)OC)C(C(C2(C(=O)C=CC(C2)OC)CC=C)C)O
Canonical_SMILES	C=CC[C@@]1(C[C@@H](OC)C=CC1=O)[C@@H]([C@H](c1cc(OC)c(c(c1)OC)OC)O)C
InChI	1/C22H30O6/c1-7-10-22(13-16(25-3)8-9-19(22)23)14(2)20(24)15-11-17(26-4)21(28-6)18(12-15)27-5/h7-9,11-12,14,16,20,24H,1,10,13H2,2-6H3
InChI_3D	1S/C22H30O6/c1-7-10-22(13-16(25-3)8-9-19(22)23)14(2)20(24)15-11-17(26-4)21(28-6)18(12-15)27-5/h7-9,11-12,14,16,20,24H,1,10,13H2,2-6H3/t14-,16+,20-,22-/m1/s1
AuxInfo	1/0/N:10,15,19,16,17,18,11,8,7,20,1,2,12,22,3,13,4,5,9,21,6,14,23,24,28,25,26,27/E:(4,5)(11,12)(17,18)(26,27)/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s7;;d10;;s8s12;s9s12;;;;;;s11s14;s3;s14s15s21;d9;s21;s4s16;s5s17;s6s18;s13s19;s1;s2;s7;s8;s10;s10;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s24;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.6317,-4.0902,0;.2942,-5.0315,0;-.0104,-3.3235,0;-4.0474,-2.0768,0;-3.7073,-3.0171,0;-1.3475,-4.4432,0;-.6954,-5.208,0;-1,-3.5,0;-2,-1.75,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;-3.0688,-6.5971,0;-2.7228,-3.1927,0;0,-1.75,0;-1,-1.75,0;.3311,-2.3836,0;1,-1.75,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-2.2057,-6.092,0;-1.3001,.2469,0;1.3001,.2469,0;1.1239,-4.0024,0;.6169,-5.4135,0;-4.5397,-1.989,0;-3.7253,-1.6944,0;-4.0294,-3.3995,0;-1.6674,-4.8275,0;-1.7805,-4.1932,0;-.5225,-5.6772,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-2.8162,-7.0286,0;-3.3213,-6.1655,0;-3.5003,-6.8496,0;-2.635,-2.7005,0;-2.8106,-3.685,0;0,-2.25,0;-1,-1.25,0;1.25,-2.183,0;
Duplicates	ChEBI6720
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6720.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6720.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6720.sdf