CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181623 (97102)

Formula C₁₇H₂₈O₃

MW 280.41

InChIKey HIVVBTLNCFFLPO-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

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 2.61

logP 3.6208

PSA 57.53

MR 81.8046

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.72185

PM7_Total_Energy_ev -3353.26248

PM7_Electronic_Energy_ev -27362.87958

PM7_Dipole_Debye 2.21403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev 0.977

PM7_COSMO_Area_square_ang 304.13

PM7_COSMO_Volue_cubic_ang 372.46

PM7_Electron_Affinity_ev -0.977

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 10.357

PM7_Global_Hardness_ev 5.1785

PM7_Global_Softness_ev 0.19310611180843873

PM7_Chemical_Potential_ev -4.2015

PM7_Electronigativity_ev 4.2015

PM7_Back_Donation_Energy_ev -1.294625

PM7_Electrophilicity_ev 1.7044126918991986

OPENEYE_Name (1~{R},2~{R},4~{a}~{S},8~{a}~{S})-2-[(2~{R})-2-hydroxybutyl]-1,3-dimethyl-4~{a},5,6,7,8,8~{a}-hexahydro-2~{H}-naphthalene-1-carboxylic acid

SMILES C1=C(C(C(C2C1CCCC2)(C(=O)O)C)CC(CC)O)C

Canonical_SMILES CC[C@H](C[C@@H]1C(=C[C@H]2[C@@H]([C@@]1(C)C(=O)O)CCCC2)C)O

InChI 1/C17H28O3/c1-4-13(18)10-15-11(2)9-12-7-5-6-8-14(12)17(15,3)16(19)20/h9,12-15,18H,4-8,10H2,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H28O3/c1-4-13(18)10-15-11(2)9-12-7-5-6-8-14(12)17(15,3)16(19)20/h9,12-15,18H,4-8,10H2,1-3H3,(H,19,20)/t12-,13+,14-,15+,17+/m0/s1

AuxInfo 1/1/N:14,12,13,16,4,5,6,7,1,15,2,8,17,10,9,3,11,20,18,19/E:(19,20)/F:14,12,13,16,4,5,6,7,1,15,2,8,17,10,9,3,11,20,19,18/rA:48cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s5;s1s6;s2;s7s8;s3s9s10;s2;s11;;s9;s14;s15s16;d3;s3;s17;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s19;s20;/rC:-2.6069,-.5,0;-3.4748,-.0022,0;-3.7344,2.8497,0;;-.0013,1.0057,0;-.871,-.5011,0;-.8736,1.5102,0;-1.7377,-.0022,0;-3.4748,1.0035,0;-1.739,1.0035,0;-2.6069,1.5113,0;-4.3401,-.5034,0;-1.4794,2.8497,0;-7.4127,.3013,0;-4.4593,.828,0;-6.4282,.4769,0;-5.4437,.6524,0;-3.3942,3.7901,0;-4.7188,2.6742,0;-5.6193,1.6369,0;-2.6071,-1,0;.4924,.087,0;.1707,-.4699,0;.1697,1.4755,0;.4912,.9192,0;-.5498,-.8843,0;-1.1923,-.8842,0;-1.1965,1.892,0;-.5528,1.8937,0;-2.1704,.2483,0;-3.6476,1.4727,0;-1.3051,.7551,0;-4.0895,-.9361,0;-4.5907,-.0708,0;-4.7728,-.754,0;-1.8618,3.1718,0;-1.097,2.5276,0;-1.1573,3.2321,0;-7.3249,-.1909,0;-7.5005,.7935,0;-7.9049,.2135,0;-4.547,1.3202,0;-4.3715,.3357,0;-6.3404,-.0154,0;-6.516,.9691,0;-5.356,.1602,0;-5.041,3.0566,0;-6.0895,1.807,0;

Duplicates ChEBI181623

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181623.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181623.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181623.sdf

Formula	C₁₇H₂₈O₃
MW	280.41
InChIKey	HIVVBTLNCFFLPO-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
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	2.61
logP	3.6208
PSA	57.53
MR	81.8046
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.72185
PM7_Total_Energy_ev	-3353.26248
PM7_Electronic_Energy_ev	-27362.87958
PM7_Dipole_Debye	2.21403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	0.977
PM7_COSMO_Area_square_ang	304.13
PM7_COSMO_Volue_cubic_ang	372.46
PM7_Electron_Affinity_ev	-0.977
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	10.357
PM7_Global_Hardness_ev	5.1785
PM7_Global_Softness_ev	0.19310611180843873
PM7_Chemical_Potential_ev	-4.2015
PM7_Electronigativity_ev	4.2015
PM7_Back_Donation_Energy_ev	-1.294625
PM7_Electrophilicity_ev	1.7044126918991986
OPENEYE_Name	(1~{R},2~{R},4~{a}~{S},8~{a}~{S})-2-[(2~{R})-2-hydroxybutyl]-1,3-dimethyl-4~{a},5,6,7,8,8~{a}-hexahydro-2~{H}-naphthalene-1-carboxylic acid
SMILES	C1=C(C(C(C2C1CCCC2)(C(=O)O)C)CC(CC)O)C
Canonical_SMILES	CC[C@H](C[C@@H]1C(=C[C@H]2[C@@H]([C@@]1(C)C(=O)O)CCCC2)C)O
InChI	1/C17H28O3/c1-4-13(18)10-15-11(2)9-12-7-5-6-8-14(12)17(15,3)16(19)20/h9,12-15,18H,4-8,10H2,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H28O3/c1-4-13(18)10-15-11(2)9-12-7-5-6-8-14(12)17(15,3)16(19)20/h9,12-15,18H,4-8,10H2,1-3H3,(H,19,20)/t12-,13+,14-,15+,17+/m0/s1
AuxInfo	1/1/N:14,12,13,16,4,5,6,7,1,15,2,8,17,10,9,3,11,20,18,19/E:(19,20)/F:14,12,13,16,4,5,6,7,1,15,2,8,17,10,9,3,11,20,19,18/rA:48cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s5;s1s6;s2;s7s8;s3s9s10;s2;s11;;s9;s14;s15s16;d3;s3;s17;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s19;s20;/rC:-2.6069,-.5,0;-3.4748,-.0022,0;-3.7344,2.8497,0;;-.0013,1.0057,0;-.871,-.5011,0;-.8736,1.5102,0;-1.7377,-.0022,0;-3.4748,1.0035,0;-1.739,1.0035,0;-2.6069,1.5113,0;-4.3401,-.5034,0;-1.4794,2.8497,0;-7.4127,.3013,0;-4.4593,.828,0;-6.4282,.4769,0;-5.4437,.6524,0;-3.3942,3.7901,0;-4.7188,2.6742,0;-5.6193,1.6369,0;-2.6071,-1,0;.4924,.087,0;.1707,-.4699,0;.1697,1.4755,0;.4912,.9192,0;-.5498,-.8843,0;-1.1923,-.8842,0;-1.1965,1.892,0;-.5528,1.8937,0;-2.1704,.2483,0;-3.6476,1.4727,0;-1.3051,.7551,0;-4.0895,-.9361,0;-4.5907,-.0708,0;-4.7728,-.754,0;-1.8618,3.1718,0;-1.097,2.5276,0;-1.1573,3.2321,0;-7.3249,-.1909,0;-7.5005,.7935,0;-7.9049,.2135,0;-4.547,1.3202,0;-4.3715,.3357,0;-6.3404,-.0154,0;-6.516,.9691,0;-5.356,.1602,0;-5.041,3.0566,0;-6.0895,1.807,0;
Duplicates	ChEBI181623
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181623.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181623.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181623.sdf