CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181375 (96950)

Formula C₁₇H₂₄O₄

MW 292.37

InChIKey KAMJEJATROMPAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.4198

PSA 63.6

MR 81.0438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.23054

PM7_Total_Energy_ev -3592.65965

PM7_Electronic_Energy_ev -27515.68674

PM7_Dipole_Debye 6.00784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.68

PM7_LUMO_Energy_ev 0.239

PM7_COSMO_Area_square_ang 318.26

PM7_COSMO_Volue_cubic_ang 382.33

PM7_Electron_Affinity_ev -0.239

PM7_Ionization_Energy_ev 9.68

PM7_Energy_Gap_ev 9.919

PM7_Global_Hardness_ev 4.9595

PM7_Global_Softness_ev 0.20163322915616494

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -1.239875

PM7_Electrophilicity_ev 2.2465087458413144

OPENEYE_Name [(1~{S},5~{Z},9~{R},10~{R})-6-(hydroxymethyl)-10-methyl-2-methylene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate

SMILES C1=C(C(=O)CC2C(C(=C)CC1)CC2(C)COC(=O)C)CO

Canonical_SMILES OC/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1=O)[C@](C2)(C)COC(=O)C

InChI 1/C17H24O4/c1-11-5-4-6-13(9-18)16(20)7-15-14(11)8-17(15,3)10-21-12(2)19/h6,14-15,18H,1,4-5,7-10H2,2-3H3

InChI_3D 1S/C17H24O4/c1-11-5-4-6-13(9-18)16(20)7-15-14(11)8-17(15,3)10-21-12(2)19/h6,14-15,18H,1,4-5,7-10H2,2-3H3/b13-6-/t14-,15-,17+/m1/s1

AuxInfo 1/0/N:5,14,15,7,9,1,8,10,16,17,4,6,2,11,12,3,13,20,19,18,21/rA:45cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;d4;;s1;s3;s4s7;;s4s10;s8s11;s10s12;s6;s13;s2;s13;d3;d6;s16;s6s17;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;/rC:;-.766,-.6428,0;-.9397,-1.6276,0;1.9397,-1.6276,0;2.9245,-1.8012,0;-1.9158,-5.7007,0;1,0,0;-.4397,-2.4936,0;1.766,-.6428,0;1.7817,-3.4333,0;1.4397,-2.4936,0;.5,-2.8356,0;.842,-3.7753,0;-1.1497,-6.3435,0;1.4406,-5.4198,0;-1.6321,-.1428,0;-.8024,-4.3739,0;-1.9245,-1.8012,0;-2.8555,-6.0427,0;-2.4981,.3572,0;-1.7421,-4.7159,0;-.171,.4698,0;3.2459,-1.4182,0;3.0955,-2.2711,0;.8566,.479,0;1.4177,.2748,0;-.4688,-2.9928,0;-.9262,-2.6089,0;1.9641,-.1837,0;2.2627,-.7008,0;2.2516,-3.2623,0;1.9527,-3.9032,0;1.1183,-2.1106,0;.9532,-3.047,0;-1.4711,-6.7265,0;-.8283,-5.9605,0;-.7667,-6.6649,0;.9707,-5.5908,0;1.9104,-5.2488,0;1.6116,-5.8896,0;-1.8821,-.5758,0;-1.3821,.2902,0;-.6314,-4.8437,0;-.9735,-3.904,0;-2.9311,.1072,0;

Duplicates ChEBI181375

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181375.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181375.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181375.sdf

Formula	C₁₇H₂₄O₄
MW	292.37
InChIKey	KAMJEJATROMPAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.4198
PSA	63.6
MR	81.0438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.23054
PM7_Total_Energy_ev	-3592.65965
PM7_Electronic_Energy_ev	-27515.68674
PM7_Dipole_Debye	6.00784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.68
PM7_LUMO_Energy_ev	0.239
PM7_COSMO_Area_square_ang	318.26
PM7_COSMO_Volue_cubic_ang	382.33
PM7_Electron_Affinity_ev	-0.239
PM7_Ionization_Energy_ev	9.68
PM7_Energy_Gap_ev	9.919
PM7_Global_Hardness_ev	4.9595
PM7_Global_Softness_ev	0.20163322915616494
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-1.239875
PM7_Electrophilicity_ev	2.2465087458413144
OPENEYE_Name	[(1~{S},5~{Z},9~{R},10~{R})-6-(hydroxymethyl)-10-methyl-2-methylene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
SMILES	C1=C(C(=O)CC2C(C(=C)CC1)CC2(C)COC(=O)C)CO
Canonical_SMILES	OC/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1=O)[C@](C2)(C)COC(=O)C
InChI	1/C17H24O4/c1-11-5-4-6-13(9-18)16(20)7-15-14(11)8-17(15,3)10-21-12(2)19/h6,14-15,18H,1,4-5,7-10H2,2-3H3
InChI_3D	1S/C17H24O4/c1-11-5-4-6-13(9-18)16(20)7-15-14(11)8-17(15,3)10-21-12(2)19/h6,14-15,18H,1,4-5,7-10H2,2-3H3/b13-6-/t14-,15-,17+/m1/s1
AuxInfo	1/0/N:5,14,15,7,9,1,8,10,16,17,4,6,2,11,12,3,13,20,19,18,21/rA:45cCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;d4;;s1;s3;s4s7;;s4s10;s8s11;s10s12;s6;s13;s2;s13;d3;d6;s16;s6s17;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;/rC:;-.766,-.6428,0;-.9397,-1.6276,0;1.9397,-1.6276,0;2.9245,-1.8012,0;-1.9158,-5.7007,0;1,0,0;-.4397,-2.4936,0;1.766,-.6428,0;1.7817,-3.4333,0;1.4397,-2.4936,0;.5,-2.8356,0;.842,-3.7753,0;-1.1497,-6.3435,0;1.4406,-5.4198,0;-1.6321,-.1428,0;-.8024,-4.3739,0;-1.9245,-1.8012,0;-2.8555,-6.0427,0;-2.4981,.3572,0;-1.7421,-4.7159,0;-.171,.4698,0;3.2459,-1.4182,0;3.0955,-2.2711,0;.8566,.479,0;1.4177,.2748,0;-.4688,-2.9928,0;-.9262,-2.6089,0;1.9641,-.1837,0;2.2627,-.7008,0;2.2516,-3.2623,0;1.9527,-3.9032,0;1.1183,-2.1106,0;.9532,-3.047,0;-1.4711,-6.7265,0;-.8283,-5.9605,0;-.7667,-6.6649,0;.9707,-5.5908,0;1.9104,-5.2488,0;1.6116,-5.8896,0;-1.8821,-.5758,0;-1.3821,.2902,0;-.6314,-4.8437,0;-.9735,-3.904,0;-2.9311,.1072,0;
Duplicates	ChEBI181375
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181375.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181375.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181375.sdf