CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181876_s0 (97255)

Formula C₁₅H₂₄O₃

MW 252.35

InChIKey QPVGQZZKAUMQSM-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 4

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 2.14

logP 2.9847

PSA 57.53

MR 72.2286

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.77775

PM7_Total_Energy_ev -3053.00023

PM7_Electronic_Energy_ev -22122.68362

PM7_Dipole_Debye 1.82929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.165

PM7_LUMO_Energy_ev -0.16

PM7_COSMO_Area_square_ang 285.97

PM7_COSMO_Volue_cubic_ang 332.11

PM7_Electron_Affinity_ev 0.16

PM7_Ionization_Energy_ev 10.165

PM7_Energy_Gap_ev 10.005

PM7_Global_Hardness_ev 5.0025

PM7_Global_Softness_ev 0.19990004997501248

PM7_Chemical_Potential_ev -5.1625

PM7_Electronigativity_ev 5.1625

PM7_Back_Donation_Energy_ev -1.250625

PM7_Electrophilicity_ev 2.6638087206396803

OPENEYE_Name (~{E})-5-[(1~{S},2~{R},3~{R},4~{R})-3-hydroxy-2,3-dimethyl-norbornan-2-yl]-2-methyl-pent-2-enoic acid

SMILES C(=C(C(=O)O)C)CCC1(C2CCC(C2)C1(C)O)C

Canonical_SMILES OC(=O)/C(=C/CC[C@]1(C)[C@H]2CC[C@@H]([C@@]1(C)O)C2)/C

InChI 1/C15H24O3/c1-10(13(16)17)5-4-8-14(2)11-6-7-12(9-11)15(14,3)18/h5,11-12,18H,4,6-9H2,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H24O3/c1-10(13(16)17)5-4-8-14(2)11-6-7-12(9-11)15(14,3)18/h5,11-12,18H,4,6-9H2,1-3H3,(H,16,17)/b10-5+/t11-,12+,14+,15+/m0/s1

AuxInfo 1/1/N:11,12,13,14,1,4,5,15,6,2,7,8,3,9,10,16,17,18/E:(16,17)/F:11,12,13,14,1,4,5,15,6,2,7,8,3,9,10,17,16,18/rA:42cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;s4s6;s5s6;s7;s8s9;s2;s9;s10;s1;s9s14;d3;s3;s10;s1;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s18;/rC:-3.0159,-3.5324,0;-2.368,-4.2941,0;-1.3844,-4.1138,0;;0,1.018,0;-.4473,.4988,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,0,0;-1.7572,1.018,0;-2.7036,-5.2361,0;-3.4816,.2981,0;-2.3622,2.6601,0;-2.6803,-2.5905,0;-2.3446,-1.6485,0;-.7364,-4.8755,0;-1.0487,-3.1718,0;-2.7417,.8424,0;-3.5077,-3.6226,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-.0511,.8038,0;-.0506,.1945,0;-.8602,-1.0038,0;-.8786,2.0322,0;-2.2327,-5.4039,0;-3.1746,-5.0683,0;-2.8715,-5.7071,0;-3.5668,-.1946,0;-3.3965,.7908,0;-3.9743,.3832,0;-2.8314,2.4872,0;-2.5351,3.1293,0;-1.893,2.833,0;-2.2093,-2.7583,0;-3.1513,-2.4226,0;-1.8736,-1.8163,0;-2.8156,-1.4806,0;-.5569,-3.0817,0;-3.0638,1.2248,0;

Duplicates ChEBI181876_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181876_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181876_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181876_s0.sdf

Formula	C₁₅H₂₄O₃
MW	252.35
InChIKey	QPVGQZZKAUMQSM-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	4
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	2.14
logP	2.9847
PSA	57.53
MR	72.2286
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.77775
PM7_Total_Energy_ev	-3053.00023
PM7_Electronic_Energy_ev	-22122.68362
PM7_Dipole_Debye	1.82929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.165
PM7_LUMO_Energy_ev	-0.16
PM7_COSMO_Area_square_ang	285.97
PM7_COSMO_Volue_cubic_ang	332.11
PM7_Electron_Affinity_ev	0.16
PM7_Ionization_Energy_ev	10.165
PM7_Energy_Gap_ev	10.005
PM7_Global_Hardness_ev	5.0025
PM7_Global_Softness_ev	0.19990004997501248
PM7_Chemical_Potential_ev	-5.1625
PM7_Electronigativity_ev	5.1625
PM7_Back_Donation_Energy_ev	-1.250625
PM7_Electrophilicity_ev	2.6638087206396803
OPENEYE_Name	(~{E})-5-[(1~{S},2~{R},3~{R},4~{R})-3-hydroxy-2,3-dimethyl-norbornan-2-yl]-2-methyl-pent-2-enoic acid
SMILES	C(=C(C(=O)O)C)CCC1(C2CCC(C2)C1(C)O)C
Canonical_SMILES	OC(=O)/C(=C/CC[C@]1(C)[C@H]2CC[C@@H]([C@@]1(C)O)C2)/C
InChI	1/C15H24O3/c1-10(13(16)17)5-4-8-14(2)11-6-7-12(9-11)15(14,3)18/h5,11-12,18H,4,6-9H2,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H24O3/c1-10(13(16)17)5-4-8-14(2)11-6-7-12(9-11)15(14,3)18/h5,11-12,18H,4,6-9H2,1-3H3,(H,16,17)/b10-5+/t11-,12+,14+,15+/m0/s1
AuxInfo	1/1/N:11,12,13,14,1,4,5,15,6,2,7,8,3,9,10,16,17,18/E:(16,17)/F:11,12,13,14,1,4,5,15,6,2,7,8,3,9,10,17,16,18/rA:42cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;s4s6;s5s6;s7;s8s9;s2;s9;s10;s1;s9s14;d3;s3;s10;s1;s4;s4;s5;s5;s6;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s18;/rC:-3.0159,-3.5324,0;-2.368,-4.2941,0;-1.3844,-4.1138,0;;0,1.018,0;-.4473,.4988,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,0,0;-1.7572,1.018,0;-2.7036,-5.2361,0;-3.4816,.2981,0;-2.3622,2.6601,0;-2.6803,-2.5905,0;-2.3446,-1.6485,0;-.7364,-4.8755,0;-1.0487,-3.1718,0;-2.7417,.8424,0;-3.5077,-3.6226,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-.0511,.8038,0;-.0506,.1945,0;-.8602,-1.0038,0;-.8786,2.0322,0;-2.2327,-5.4039,0;-3.1746,-5.0683,0;-2.8715,-5.7071,0;-3.5668,-.1946,0;-3.3965,.7908,0;-3.9743,.3832,0;-2.8314,2.4872,0;-2.5351,3.1293,0;-1.893,2.833,0;-2.2093,-2.7583,0;-3.1513,-2.4226,0;-1.8736,-1.8163,0;-2.8156,-1.4806,0;-.5569,-3.0817,0;-3.0638,1.2248,0;
Duplicates	ChEBI181876_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181876_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181876_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181876_s0.sdf