CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180976 (96718)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey BYASTQVSNAVAKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.9934

PSA 66.76

MR 94.0526

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.28161

PM7_Total_Energy_ev -4042.24653

PM7_Electronic_Energy_ev -34482.89118

PM7_Dipole_Debye 8.55114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.882

PM7_LUMO_Energy_ev 0.074

PM7_COSMO_Area_square_ang 347.13

PM7_COSMO_Volue_cubic_ang 432

PM7_Electron_Affinity_ev -0.074

PM7_Ionization_Energy_ev 9.882

PM7_Energy_Gap_ev 9.956

PM7_Global_Hardness_ev 4.978

PM7_Global_Softness_ev 0.2008838891120932

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -1.2445

PM7_Electrophilicity_ev 2.415550020088389

OPENEYE_Name (6~{a}~{R},7~{S},8~{R},10~{a}~{S})-7-[(~{Z})-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6~{a},8,9,10-hexahydro-1~{H}-benzo[d]isobenzofuran-3-one

SMILES C1=C2C(=O)OCC23CCC(C(C3CC1)(C)CCC(=CCO)CO)C

Canonical_SMILES OC/C=C(CC[C@@]1(C)[C@H](C)CC[C@@]23[C@@H]1CCC=C3C(=O)OC2)/CO

InChI 1/C20H30O4/c1-14-6-10-20-13-24-18(23)16(20)4-3-5-17(20)19(14,2)9-7-15(12-22)8-11-21/h4,8,14,17,21-22H,3,5-7,9-13H2,1-2H3

InChI_3D 1S/C20H30O4/c1-14-6-10-20-13-24-18(23)16(20)4-3-5-17(20)19(14,2)9-7-15(12-22)8-11-21/h4,8,14,17,21-22H,3,5-7,9-13H2,1-2H3/b15-8-/t14-,17-,19+,20-/m1/s1

AuxInfo 1/0/N:15,16,6,1,7,8,18,4,20,9,17,19,10,12,5,2,11,3,14,13,23,24,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;s1;s6;;s8;;s7;s8;s2s9s10s11;s11s12;s12;s14;s4;s5;s5;s14s18;d3;s3s10;s17;s19;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;/rC:;-.5,-.866,0;-1.4781,-1.0739,0;4.199,-5.9933,0;4.3727,-5.0085,0;1,0,0;1.5,-.866,0;0,-3.4641,0;-.5,-2.5981,0;-.6691,-2.4752,0;1,-1.732,0;1,-3.4641,0;0,-1.7321,0;1.5,-2.5981,0;.6961,-5.1875,0;2.266,-1.9553,0;4.9651,-6.6361,0;3.6066,-4.3657,0;5.3124,-4.6665,0;2.8406,-3.723,0;-2.2213,-.4048,0;-1.5827,-2.0685,0;5.7311,-7.2789,0;6.2521,-4.3245,0;-.25,.433,0;3.7292,-6.1643,0;.9132,.4924,0;1.4698,.171,0;1.883,-.5446,0;1.883,-1.1874,0;.0868,-3.9565,0;-.4698,-3.6351,0;-.883,-2.9195,0;-.883,-2.2767,0;-.2646,-2.7691,0;-.9191,-2.9082,0;.75,-1.299,0;1.4698,-3.6351,0;1.1885,-5.2743,0;.2037,-5.1007,0;.6093,-5.6799,0;1.9447,-1.5723,0;2.5874,-2.3383,0;2.6491,-1.6339,0;5.2865,-6.2531,0;4.6437,-7.0191,0;3.2852,-4.7488,0;3.928,-3.9827,0;5.1414,-4.1967,0;5.4834,-5.1364,0;3.162,-3.3399,0;2.5192,-4.106,0;6.201,-7.1079,0;6.3389,-3.8321,0;

Duplicates ChEBI180976

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180976.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180976.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180976.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	BYASTQVSNAVAKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.9934
PSA	66.76
MR	94.0526
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.28161
PM7_Total_Energy_ev	-4042.24653
PM7_Electronic_Energy_ev	-34482.89118
PM7_Dipole_Debye	8.55114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.882
PM7_LUMO_Energy_ev	0.074
PM7_COSMO_Area_square_ang	347.13
PM7_COSMO_Volue_cubic_ang	432
PM7_Electron_Affinity_ev	-0.074
PM7_Ionization_Energy_ev	9.882
PM7_Energy_Gap_ev	9.956
PM7_Global_Hardness_ev	4.978
PM7_Global_Softness_ev	0.2008838891120932
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-1.2445
PM7_Electrophilicity_ev	2.415550020088389
OPENEYE_Name	(6~{a}~{R},7~{S},8~{R},10~{a}~{S})-7-[(~{Z})-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6~{a},8,9,10-hexahydro-1~{H}-benzo[d]isobenzofuran-3-one
SMILES	C1=C2C(=O)OCC23CCC(C(C3CC1)(C)CCC(=CCO)CO)C
Canonical_SMILES	OC/C=C(CC[C@@]1(C)[C@H](C)CC[C@@]23[C@@H]1CCC=C3C(=O)OC2)/CO
InChI	1/C20H30O4/c1-14-6-10-20-13-24-18(23)16(20)4-3-5-17(20)19(14,2)9-7-15(12-22)8-11-21/h4,8,14,17,21-22H,3,5-7,9-13H2,1-2H3
InChI_3D	1S/C20H30O4/c1-14-6-10-20-13-24-18(23)16(20)4-3-5-17(20)19(14,2)9-7-15(12-22)8-11-21/h4,8,14,17,21-22H,3,5-7,9-13H2,1-2H3/b15-8-/t14-,17-,19+,20-/m1/s1
AuxInfo	1/0/N:15,16,6,1,7,8,18,4,20,9,17,19,10,12,5,2,11,3,14,13,23,24,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;s1;s6;;s8;;s7;s8;s2s9s10s11;s11s12;s12;s14;s4;s5;s5;s14s18;d3;s3s10;s17;s19;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;/rC:;-.5,-.866,0;-1.4781,-1.0739,0;4.199,-5.9933,0;4.3727,-5.0085,0;1,0,0;1.5,-.866,0;0,-3.4641,0;-.5,-2.5981,0;-.6691,-2.4752,0;1,-1.732,0;1,-3.4641,0;0,-1.7321,0;1.5,-2.5981,0;.6961,-5.1875,0;2.266,-1.9553,0;4.9651,-6.6361,0;3.6066,-4.3657,0;5.3124,-4.6665,0;2.8406,-3.723,0;-2.2213,-.4048,0;-1.5827,-2.0685,0;5.7311,-7.2789,0;6.2521,-4.3245,0;-.25,.433,0;3.7292,-6.1643,0;.9132,.4924,0;1.4698,.171,0;1.883,-.5446,0;1.883,-1.1874,0;.0868,-3.9565,0;-.4698,-3.6351,0;-.883,-2.9195,0;-.883,-2.2767,0;-.2646,-2.7691,0;-.9191,-2.9082,0;.75,-1.299,0;1.4698,-3.6351,0;1.1885,-5.2743,0;.2037,-5.1007,0;.6093,-5.6799,0;1.9447,-1.5723,0;2.5874,-2.3383,0;2.6491,-1.6339,0;5.2865,-6.2531,0;4.6437,-7.0191,0;3.2852,-4.7488,0;3.928,-3.9827,0;5.1414,-4.1967,0;5.4834,-5.1364,0;3.162,-3.3399,0;2.5192,-4.106,0;6.201,-7.1079,0;6.3389,-3.8321,0;
Duplicates	ChEBI180976
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180976.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180976.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180976.sdf