CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181661_s0 (97123)

Formula C₂₂H₃₄O₄

MW 362.51

InChIKey VBZYLQJSPMDPOO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 2.967

PSA 73.22

MR 102.552

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.61571

PM7_Total_Energy_ev -4339.34272

PM7_Electronic_Energy_ev -41012.40394

PM7_Dipole_Debye 2.43413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev 0.186

PM7_COSMO_Area_square_ang 353.76

PM7_COSMO_Volue_cubic_ang 474.33

PM7_Electron_Affinity_ev -0.186

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 8.95

PM7_Global_Hardness_ev 4.475

PM7_Global_Softness_ev 0.22346368715083798

PM7_Chemical_Potential_ev -4.289

PM7_Electronigativity_ev 4.289

PM7_Back_Donation_Energy_ev -1.11875

PM7_Electrophilicity_ev 2.055365474860335

OPENEYE_Name (1~{R},2~{S},5~{S},6~{R})-1-[[(1~{R},4~{a}~{R},8~{a}~{S})-2,5,5,8~{a}-tetramethyl-1,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

SMILES C1=C(C(C2(CCCC(C2C1)(C)C)C)CC34C(C=C(C(C3O4)O)CO)O)C

Canonical_SMILES OCC1=C[C@H](O)[C@@]2([C@@H]([C@H]1O)O2)C[C@@H]1C(=CC[C@H]2[C@]1(C)CCCC2(C)C)C

InChI 1/C22H34O4/c1-13-6-7-16-20(2,3)8-5-9-21(16,4)15(13)11-22-17(24)10-14(12-23)18(25)19(22)26-22/h6,10,15-19,23-25H,5,7-9,11-12H2,1-4H3

InChI_3D 1S/C22H34O4/c1-13-6-7-16-20(2,3)8-5-9-21(16,4)15(13)11-22-17(24)10-14(12-23)18(25)19(22)26-22/h6,10,15-19,23-25H,5,7-9,11-12H2,1-4H3/t15-,16-,17+,18+,19-,21-,22-/m1/s1

AuxInfo 1/0/N:17,19,20,18,6,1,5,8,7,2,22,21,3,4,10,12,9,11,13,15,14,16,26,24,25,23/E:(2,3)/rA:60cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s6;s6;s2;s3;s4;s5;s11;s7s10s12;s8s12;s9s13;s3;s14;s15;s15;s4;s10s16;s13s16;s9;s11;s21;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;s26;/rC:4.612,4.354,0;;3.6664,4.0115,0;0,-1.0052,0;5.385,3.7109,0;4.8518,.7451,0;4.084,1.3934,0;5.7969,1.0889,0;.8675,.5077,0;3.4939,3.0259,0;.8675,-1.5027,0;5.2031,2.7219,0;1.735,-1.0009,0;4.2579,2.3782,0;5.9742,2.0808,0;1.735,0,0;2.9004,4.6544,0;4.4342,3.3626,0;6.4723,2.948,0;7.6187,1.4822,0;-.8653,-1.5065,0;2.6144,1.513,0;2.6018,-.5004,0;.2232,1.2725,0;1.9944,-2.8416,0;-1.7306,-2.0077,0;4.6981,4.8465,0;-.4337,.2487,0;5.6348,4.144,0;5.8542,3.5382,0;5.1013,.3118,0;4.4681,.4246,0;3.8331,.961,0;3.6144,1.565,0;6.2969,1.088,0;5.8833,.5964,0;1.1896,.8901,0;3.0242,3.1973,0;.547,-1.8864,0;5.1173,2.2294,0;1.9852,-1.4338,0;2.579,4.2714,0;3.2219,5.0374,0;2.5174,4.9758,0;4.9264,3.2744,0;3.942,3.4507,0;4.5223,3.8547,0;6.0387,3.197,0;6.9058,2.699,0;6.7213,3.3816,0;7.7897,1.9521,0;7.4476,1.0124,0;8.0885,1.3112,0;-.6147,-1.9391,0;-1.1159,-1.0738,0;2.1822,1.7642,0;3.0467,1.2617,0;.3933,1.7427,0;1.8241,-3.3117,0;-1.7299,-2.5077,0;

Duplicates ChEBI181661_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181661_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181661_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181661_s0.sdf

Formula	C₂₂H₃₄O₄
MW	362.51
InChIKey	VBZYLQJSPMDPOO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	2.967
PSA	73.22
MR	102.552
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.61571
PM7_Total_Energy_ev	-4339.34272
PM7_Electronic_Energy_ev	-41012.40394
PM7_Dipole_Debye	2.43413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	0.186
PM7_COSMO_Area_square_ang	353.76
PM7_COSMO_Volue_cubic_ang	474.33
PM7_Electron_Affinity_ev	-0.186
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	8.95
PM7_Global_Hardness_ev	4.475
PM7_Global_Softness_ev	0.22346368715083798
PM7_Chemical_Potential_ev	-4.289
PM7_Electronigativity_ev	4.289
PM7_Back_Donation_Energy_ev	-1.11875
PM7_Electrophilicity_ev	2.055365474860335
OPENEYE_Name	(1~{R},2~{S},5~{S},6~{R})-1-[[(1~{R},4~{a}~{R},8~{a}~{S})-2,5,5,8~{a}-tetramethyl-1,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILES	C1=C(C(C2(CCCC(C2C1)(C)C)C)CC34C(C=C(C(C3O4)O)CO)O)C
Canonical_SMILES	OCC1=C[C@H](O)[C@@]2([C@@H]([C@H]1O)O2)C[C@@H]1C(=CC[C@H]2[C@]1(C)CCCC2(C)C)C
InChI	1/C22H34O4/c1-13-6-7-16-20(2,3)8-5-9-21(16,4)15(13)11-22-17(24)10-14(12-23)18(25)19(22)26-22/h6,10,15-19,23-25H,5,7-9,11-12H2,1-4H3
InChI_3D	1S/C22H34O4/c1-13-6-7-16-20(2,3)8-5-9-21(16,4)15(13)11-22-17(24)10-14(12-23)18(25)19(22)26-22/h6,10,15-19,23-25H,5,7-9,11-12H2,1-4H3/t15-,16-,17+,18+,19-,21-,22-/m1/s1
AuxInfo	1/0/N:17,19,20,18,6,1,5,8,7,2,22,21,3,4,10,12,9,11,13,15,14,16,26,24,25,23/E:(2,3)/rA:60cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s6;s6;s2;s3;s4;s5;s11;s7s10s12;s8s12;s9s13;s3;s14;s15;s15;s4;s10s16;s13s16;s9;s11;s21;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;s26;/rC:4.612,4.354,0;;3.6664,4.0115,0;0,-1.0052,0;5.385,3.7109,0;4.8518,.7451,0;4.084,1.3934,0;5.7969,1.0889,0;.8675,.5077,0;3.4939,3.0259,0;.8675,-1.5027,0;5.2031,2.7219,0;1.735,-1.0009,0;4.2579,2.3782,0;5.9742,2.0808,0;1.735,0,0;2.9004,4.6544,0;4.4342,3.3626,0;6.4723,2.948,0;7.6187,1.4822,0;-.8653,-1.5065,0;2.6144,1.513,0;2.6018,-.5004,0;.2232,1.2725,0;1.9944,-2.8416,0;-1.7306,-2.0077,0;4.6981,4.8465,0;-.4337,.2487,0;5.6348,4.144,0;5.8542,3.5382,0;5.1013,.3118,0;4.4681,.4246,0;3.8331,.961,0;3.6144,1.565,0;6.2969,1.088,0;5.8833,.5964,0;1.1896,.8901,0;3.0242,3.1973,0;.547,-1.8864,0;5.1173,2.2294,0;1.9852,-1.4338,0;2.579,4.2714,0;3.2219,5.0374,0;2.5174,4.9758,0;4.9264,3.2744,0;3.942,3.4507,0;4.5223,3.8547,0;6.0387,3.197,0;6.9058,2.699,0;6.7213,3.3816,0;7.7897,1.9521,0;7.4476,1.0124,0;8.0885,1.3112,0;-.6147,-1.9391,0;-1.1159,-1.0738,0;2.1822,1.7642,0;3.0467,1.2617,0;.3933,1.7427,0;1.8241,-3.3117,0;-1.7299,-2.5077,0;
Duplicates	ChEBI181661_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181661_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181661_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181661_s0.sdf