CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183793_s0 (98579)

Formula C₂₀H₂₂O₃

MW 310.39

InChIKey RRGRXDIGPVAQIW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 3.6404

PSA 46.53

MR 89.8768

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.32047

PM7_Total_Energy_ev -3639.72275

PM7_Electronic_Energy_ev -28569.66316

PM7_Dipole_Debye 4.05302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev 0.07

PM7_COSMO_Area_square_ang 333.95

PM7_COSMO_Volue_cubic_ang 388.38

PM7_Electron_Affinity_ev -0.07

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 9.456

PM7_Global_Hardness_ev 4.728

PM7_Global_Softness_ev 0.21150592216582065

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -1.182

PM7_Electrophilicity_ev 2.294518189509306

OPENEYE_Name [(1~{S},2~{S},3~{S},6~{S})-2-hydroxy-3,6-diphenyl-cyclohexyl] acetate

SMILES c1ccc(cc1)C2CCC(C(C2O)OC(=O)C)c3ccccc3

Canonical_SMILES CC(=O)O[C@@H]1[C@@H](O)[C@@H](CC[C@H]1c1ccccc1)c1ccccc1

InChI 1/C20H22O3/c1-14(21)23-20-18(16-10-6-3-7-11-16)13-12-17(19(20)22)15-8-4-2-5-9-15/h2-11,17-20,22H,12-13H2,1H3

InChI_3D 1S/C20H22O3/c1-14(21)23-20-18(16-10-6-3-7-11-16)13-12-17(19(20)22)15-8-4-2-5-9-15/h2-11,17-20,22H,12-13H2,1H3/t17-,18-,19-,20-/m0/s1

AuxInfo 1/0/N:20,1,2,3,4,5,6,7,8,9,10,14,15,13,11,12,16,17,18,19,21,22,23/E:(4,5)(6,7)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s11s14;s12s15;s16;s17s18;s13;d13;s18;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s22;/rC:;1.2787,9.0561,0;-.8675,.4975,0;.8675,.4975,0;2.1476,8.5612,0;.4127,8.5561,0;-.8675,1.5027,0;.8675,1.5027,0;2.1506,7.556,0;.4156,7.5509,0;0,2.0104,0;1.2846,7.0457,0;4.0204,4.7356,0;-.3402,4.7008,0;.2996,5.4693,0;0,3.7604,0;1.2897,5.2957,0;.9901,3.5868,0;1.64,4.3536,0;4.885,5.2381,0;4.0234,3.7356,0;2.503,2.7073,0;3.153,5.233,0;0,-.5,0;1.2772,9.5561,0;-1.3001,.2469,0;1.3001,.2469,0;2.5796,8.8131,0;-.0207,8.8054,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5851,7.3085,0;-.0174,7.3009,0;-.7732,4.4508,0;-.6623,5.0832,0;-.1341,5.7181,0;.4697,5.9395,0;-.4925,3.6741,0;1.7817,5.385,0;.8186,3.1171,0;1.961,3.9703,0;5.1363,4.8058,0;5.3173,5.4894,0;4.6337,5.6704,0;2.9368,2.956,0;

Duplicates ChEBI183793_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183793_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183793_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183793_s0.sdf

Formula	C₂₀H₂₂O₃
MW	310.39
InChIKey	RRGRXDIGPVAQIW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	3.6404
PSA	46.53
MR	89.8768
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.32047
PM7_Total_Energy_ev	-3639.72275
PM7_Electronic_Energy_ev	-28569.66316
PM7_Dipole_Debye	4.05302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	0.07
PM7_COSMO_Area_square_ang	333.95
PM7_COSMO_Volue_cubic_ang	388.38
PM7_Electron_Affinity_ev	-0.07
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	9.456
PM7_Global_Hardness_ev	4.728
PM7_Global_Softness_ev	0.21150592216582065
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-1.182
PM7_Electrophilicity_ev	2.294518189509306
OPENEYE_Name	[(1~{S},2~{S},3~{S},6~{S})-2-hydroxy-3,6-diphenyl-cyclohexyl] acetate
SMILES	c1ccc(cc1)C2CCC(C(C2O)OC(=O)C)c3ccccc3
Canonical_SMILES	CC(=O)O[C@@H]1[C@@H](O)[C@@H](CC[C@H]1c1ccccc1)c1ccccc1
InChI	1/C20H22O3/c1-14(21)23-20-18(16-10-6-3-7-11-16)13-12-17(19(20)22)15-8-4-2-5-9-15/h2-11,17-20,22H,12-13H2,1H3
InChI_3D	1S/C20H22O3/c1-14(21)23-20-18(16-10-6-3-7-11-16)13-12-17(19(20)22)15-8-4-2-5-9-15/h2-11,17-20,22H,12-13H2,1H3/t17-,18-,19-,20-/m0/s1
AuxInfo	1/0/N:20,1,2,3,4,5,6,7,8,9,10,14,15,13,11,12,16,17,18,19,21,22,23/E:(4,5)(6,7)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s11s14;s12s15;s16;s17s18;s13;d13;s18;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s22;/rC:;1.2787,9.0561,0;-.8675,.4975,0;.8675,.4975,0;2.1476,8.5612,0;.4127,8.5561,0;-.8675,1.5027,0;.8675,1.5027,0;2.1506,7.556,0;.4156,7.5509,0;0,2.0104,0;1.2846,7.0457,0;4.0204,4.7356,0;-.3402,4.7008,0;.2996,5.4693,0;0,3.7604,0;1.2897,5.2957,0;.9901,3.5868,0;1.64,4.3536,0;4.885,5.2381,0;4.0234,3.7356,0;2.503,2.7073,0;3.153,5.233,0;0,-.5,0;1.2772,9.5561,0;-1.3001,.2469,0;1.3001,.2469,0;2.5796,8.8131,0;-.0207,8.8054,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5851,7.3085,0;-.0174,7.3009,0;-.7732,4.4508,0;-.6623,5.0832,0;-.1341,5.7181,0;.4697,5.9395,0;-.4925,3.6741,0;1.7817,5.385,0;.8186,3.1171,0;1.961,3.9703,0;5.1363,4.8058,0;5.3173,5.4894,0;4.6337,5.6704,0;2.9368,2.956,0;
Duplicates	ChEBI183793_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183793_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183793_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183793_s0.sdf