CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183934_s0 (98679)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey MMLPRYWSGSVRRN-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 2.9048

PSA 57.53

MR 71.7166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.97365

PM7_Total_Energy_ev -3025.79095

PM7_Electronic_Energy_ev -22255.01555

PM7_Dipole_Debye 3.34711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev 0.024

PM7_COSMO_Area_square_ang 272.76

PM7_COSMO_Volue_cubic_ang 323.01

PM7_Electron_Affinity_ev -0.024

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 8.937

PM7_Global_Hardness_ev 4.4685

PM7_Global_Softness_ev 0.22378874342620567

PM7_Chemical_Potential_ev -4.4445

PM7_Electronigativity_ev 4.4445

PM7_Back_Donation_Energy_ev -1.117125

PM7_Electrophilicity_ev 2.2103144511581068

OPENEYE_Name 2-[(2~{S},3~{S},4~{a}~{S})-3-hydroxy-4~{a},8-dimethyl-2,3,4,5,6,7-hexahydro-1~{H}-naphthalen-2-yl]prop-2-enoic acid

SMILES C12=C(CCCC1(CC(C(C2)C(=C)C(=O)O)O)C)C

Canonical_SMILES O[C@H]1C[C@]2(C)CCCC(=C2C[C@H]1C(=C)C(=O)O)C

InChI 1/C15H22O3/c1-9-5-4-6-15(3)8-13(16)11(7-12(9)15)10(2)14(17)18/h11,13,16H,2,4-8H2,1,3H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H22O3/c1-9-5-4-6-15(3)8-13(16)11(7-12(9)15)10(2)14(17)18/h11,13,16H,2,4-8H2,1,3H3,(H,17,18)/t11-,13-,15-/m0/s1

AuxInfo 1/1/N:14,3,15,8,7,9,6,10,2,4,11,1,12,5,13,18,16,17/E:(17,18)/F:14,3,15,8,7,9,6,10,2,4,11,1,12,5,13,18,17,16/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1;s2;s7;s8;;s4s6;s10s11;s1s9s10;s2;s13;d5;s5;s12;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s17;s18;/rC:1.7371,0,0;.8679,-.4978,0;5.5398,1.2465,0;5.1981,.3067,0;5.8412,-.4591,0;2.6038,-.4989,0;;0,1.0057,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;1.7358,1.0057,0;.8673,-2.2478,0;2.6037,.5089,0;5.4995,-1.3989,0;6.8259,-.2851,0;4.0722,2.6523,0;5.2183,1.6294,0;6.0322,1.3335,0;2.925,-.8821,0;2.2825,-.882,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;2.2783,1.8942,0;2.922,1.8959,0;3.6455,-.4677,0;3.966,.9214,0;.3673,-2.2476,0;1.3673,-2.248,0;.8672,-2.7478,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;7.1474,-.668,0;3.7508,3.0354,0;

Duplicates ChEBI183934_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183934_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183934_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183934_s0.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	MMLPRYWSGSVRRN-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	2.9048
PSA	57.53
MR	71.7166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.97365
PM7_Total_Energy_ev	-3025.79095
PM7_Electronic_Energy_ev	-22255.01555
PM7_Dipole_Debye	3.34711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	0.024
PM7_COSMO_Area_square_ang	272.76
PM7_COSMO_Volue_cubic_ang	323.01
PM7_Electron_Affinity_ev	-0.024
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	8.937
PM7_Global_Hardness_ev	4.4685
PM7_Global_Softness_ev	0.22378874342620567
PM7_Chemical_Potential_ev	-4.4445
PM7_Electronigativity_ev	4.4445
PM7_Back_Donation_Energy_ev	-1.117125
PM7_Electrophilicity_ev	2.2103144511581068
OPENEYE_Name	2-[(2~{S},3~{S},4~{a}~{S})-3-hydroxy-4~{a},8-dimethyl-2,3,4,5,6,7-hexahydro-1~{H}-naphthalen-2-yl]prop-2-enoic acid
SMILES	C12=C(CCCC1(CC(C(C2)C(=C)C(=O)O)O)C)C
Canonical_SMILES	O[C@H]1C[C@]2(C)CCCC(=C2C[C@H]1C(=C)C(=O)O)C
InChI	1/C15H22O3/c1-9-5-4-6-15(3)8-13(16)11(7-12(9)15)10(2)14(17)18/h11,13,16H,2,4-8H2,1,3H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H22O3/c1-9-5-4-6-15(3)8-13(16)11(7-12(9)15)10(2)14(17)18/h11,13,16H,2,4-8H2,1,3H3,(H,17,18)/t11-,13-,15-/m0/s1
AuxInfo	1/1/N:14,3,15,8,7,9,6,10,2,4,11,1,12,5,13,18,16,17/E:(17,18)/F:14,3,15,8,7,9,6,10,2,4,11,1,12,5,13,18,17,16/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1;s2;s7;s8;;s4s6;s10s11;s1s9s10;s2;s13;d5;s5;s12;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s17;s18;/rC:1.7371,0,0;.8679,-.4978,0;5.5398,1.2465,0;5.1981,.3067,0;5.8412,-.4591,0;2.6038,-.4989,0;;0,1.0057,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;1.7358,1.0057,0;.8673,-2.2478,0;2.6037,.5089,0;5.4995,-1.3989,0;6.8259,-.2851,0;4.0722,2.6523,0;5.2183,1.6294,0;6.0322,1.3335,0;2.925,-.8821,0;2.2825,-.882,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;2.2783,1.8942,0;2.922,1.8959,0;3.6455,-.4677,0;3.966,.9214,0;.3673,-2.2476,0;1.3673,-2.248,0;.8672,-2.7478,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;7.1474,-.668,0;3.7508,3.0354,0;
Duplicates	ChEBI183934_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183934_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183934_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183934_s0.sdf