CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2828_s0 (861)

Formula C₁₈H₂₂O₄

MW 302.37

InChIKey OXNJGMNJOVOFOW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.1176

PSA 52.6

MR 84.826

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.52668

PM7_Total_Energy_ev -3686.36192

PM7_Electronic_Energy_ev -29133.34325

PM7_Dipole_Debye 2.32099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.673

PM7_LUMO_Energy_ev -1.641

PM7_COSMO_Area_square_ang 312.32

PM7_COSMO_Volue_cubic_ang 383.3

PM7_Electron_Affinity_ev 1.641

PM7_Ionization_Energy_ev 9.673

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -5.657

PM7_Electronigativity_ev 5.657

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 3.984269048804781

OPENEYE_Name (5~{S},8~{S})-5-isopropenyl-2,3-dimethoxy-8-methyl-8-vinyl-6,7-dihydro-5~{H}-naphthalene-1,4-dione

SMILES C12=C(C(=O)C(=C(C1=O)OC)OC)C(CCC2C(=C)C)(C=C)C

Canonical_SMILES COC1=C(OC)C(=O)C2=C(C1=O)[C@@H](CC[C@@]2(C)C=C)C(=C)C

InChI 1/C18H22O4/c1-7-18(4)9-8-11(10(2)3)12-13(18)15(20)17(22-6)16(21-5)14(12)19/h7,11H,1-2,8-9H2,3-6H3

InChI_3D 1S/C18H22O4/c1-7-18(4)9-8-11(10(2)3)12-13(18)15(20)17(22-6)16(21-5)14(12)19/h7,11H,1-2,8-9H2,3-6H3/t11-,18+/m0/s1

AuxInfo 1/0/N:7,8,15,16,17,18,9,11,12,10,13,1,2,5,6,3,4,14,19,20,21,22/rA:44cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;d7;d8;;s11;s1s10s11;s2s9s12;s10;s14;;;d5;d6;s3s17;s4s18;s7;s7;s8;s8;s9;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:1.7371,0,0;1.7358,1.0057,0;;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.3806,3.7939,0;3.3853,-2.7796,0;3.724,2.8547,0;3.7279,-1.8401,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;4.7128,-1.6671,0;1.9555,2.276,0;-.8639,-1.5012,0;-1.732,1.0007,0;.8676,-1.4978,0;.8679,2.5135,0;-.8653,-.5012,0;-.8675,1.5032,0;3.7014,4.1774,0;2.888,3.8799,0;2.8929,-2.8662,0;3.7065,-3.1628,0;4.2166,2.7686,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.2825,-.882,0;4.6263,-1.1746,0;4.7993,-2.1595,0;5.2053,-1.5805,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;

Duplicates ChEBI2828_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2828_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2828_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2828_s0.sdf

Formula	C₁₈H₂₂O₄
MW	302.37
InChIKey	OXNJGMNJOVOFOW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.1176
PSA	52.6
MR	84.826
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.52668
PM7_Total_Energy_ev	-3686.36192
PM7_Electronic_Energy_ev	-29133.34325
PM7_Dipole_Debye	2.32099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.673
PM7_LUMO_Energy_ev	-1.641
PM7_COSMO_Area_square_ang	312.32
PM7_COSMO_Volue_cubic_ang	383.3
PM7_Electron_Affinity_ev	1.641
PM7_Ionization_Energy_ev	9.673
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-5.657
PM7_Electronigativity_ev	5.657
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	3.984269048804781
OPENEYE_Name	(5~{S},8~{S})-5-isopropenyl-2,3-dimethoxy-8-methyl-8-vinyl-6,7-dihydro-5~{H}-naphthalene-1,4-dione
SMILES	C12=C(C(=O)C(=C(C1=O)OC)OC)C(CCC2C(=C)C)(C=C)C
Canonical_SMILES	COC1=C(OC)C(=O)C2=C(C1=O)[C@@H](CC[C@@]2(C)C=C)C(=C)C
InChI	1/C18H22O4/c1-7-18(4)9-8-11(10(2)3)12-13(18)15(20)17(22-6)16(21-5)14(12)19/h7,11H,1-2,8-9H2,3-6H3
InChI_3D	1S/C18H22O4/c1-7-18(4)9-8-11(10(2)3)12-13(18)15(20)17(22-6)16(21-5)14(12)19/h7,11H,1-2,8-9H2,3-6H3/t11-,18+/m0/s1
AuxInfo	1/0/N:7,8,15,16,17,18,9,11,12,10,13,1,2,5,6,3,4,14,19,20,21,22/rA:44cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;;d7;d8;;s11;s1s10s11;s2s9s12;s10;s14;;;d5;d6;s3s17;s4s18;s7;s7;s8;s8;s9;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:1.7371,0,0;1.7358,1.0057,0;;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.3806,3.7939,0;3.3853,-2.7796,0;3.724,2.8547,0;3.7279,-1.8401,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;4.7128,-1.6671,0;1.9555,2.276,0;-.8639,-1.5012,0;-1.732,1.0007,0;.8676,-1.4978,0;.8679,2.5135,0;-.8653,-.5012,0;-.8675,1.5032,0;3.7014,4.1774,0;2.888,3.8799,0;2.8929,-2.8662,0;3.7065,-3.1628,0;4.2166,2.7686,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.2825,-.882,0;4.6263,-1.1746,0;4.7993,-2.1595,0;5.2053,-1.5805,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;
Duplicates	ChEBI2828_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2828_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2828_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2828_s0.sdf