CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181500 (97028)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey GVUHIWDAWNDBKR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.8766

PSA 37.3

MR 70.1448

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.62849

PM7_Total_Energy_ev -2729.23227

PM7_Electronic_Energy_ev -19997.28703

PM7_Dipole_Debye 4.97125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.59

PM7_LUMO_Energy_ev 0.307

PM7_COSMO_Area_square_ang 265.37

PM7_COSMO_Volue_cubic_ang 319.71

PM7_Electron_Affinity_ev -0.307

PM7_Ionization_Energy_ev 9.59

PM7_Energy_Gap_ev 9.897

PM7_Global_Hardness_ev 4.9485

PM7_Global_Softness_ev 0.2020814388198444

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -1.237125

PM7_Electrophilicity_ev 2.1767729867636656

OPENEYE_Name (1~{R},4~{Z},9~{S})-4-(hydroxymethyl)-11,11-dimethyl-8-methylene-bicyclo[7.2.0]undec-4-en-3-one

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

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

InChI 1/C15H22O2/c1-10-5-4-6-11(9-16)14(17)7-13-12(10)8-15(13,2)3/h6,12-13,16H,1,4-5,7-9H2,2-3H3

InChI_3D 1S/C15H22O2/c1-10-5-4-6-11(9-16)14(17)7-13-12(10)8-15(13,2)3/h6,12-13,16H,1,4-5,7-9H2,2-3H3/b11-6-/t12-,13-/m1/s1

AuxInfo 1/0/N:5,13,14,6,8,1,7,9,15,4,2,10,11,3,12,17,16/E:(2,3)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;d4;s1;s3;s4s6;;s4s9;s7s10;s9s11;s12;s12;s2;d3;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s17;/rC:;-.766,-.6428,0;-.9397,-1.6276,0;1.9397,-1.6276,0;2.9245,-1.8012,0;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;1.4406,-5.4198,0;-.8024,-4.3739,0;-1.6321,-.1428,0;-1.9245,-1.8012,0;-2.4981,.3572,0;-.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;.9707,-5.5908,0;1.9104,-5.2488,0;1.6116,-5.8896,0;-.6314,-4.8437,0;-.9735,-3.904,0;-1.2723,-4.5449,0;-1.8821,-.5758,0;-1.3821,.2902,0;-2.9311,.1072,0;

Duplicates ChEBI181500

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181500.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181500.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181500.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	GVUHIWDAWNDBKR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.8766
PSA	37.3
MR	70.1448
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.62849
PM7_Total_Energy_ev	-2729.23227
PM7_Electronic_Energy_ev	-19997.28703
PM7_Dipole_Debye	4.97125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.59
PM7_LUMO_Energy_ev	0.307
PM7_COSMO_Area_square_ang	265.37
PM7_COSMO_Volue_cubic_ang	319.71
PM7_Electron_Affinity_ev	-0.307
PM7_Ionization_Energy_ev	9.59
PM7_Energy_Gap_ev	9.897
PM7_Global_Hardness_ev	4.9485
PM7_Global_Softness_ev	0.2020814388198444
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-1.237125
PM7_Electrophilicity_ev	2.1767729867636656
OPENEYE_Name	(1~{R},4~{Z},9~{S})-4-(hydroxymethyl)-11,11-dimethyl-8-methylene-bicyclo[7.2.0]undec-4-en-3-one
SMILES	C1=C(C(=O)CC2C(C(=C)CC1)CC2(C)C)CO
Canonical_SMILES	OC/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1=O)C(C2)(C)C
InChI	1/C15H22O2/c1-10-5-4-6-11(9-16)14(17)7-13-12(10)8-15(13,2)3/h6,12-13,16H,1,4-5,7-9H2,2-3H3
InChI_3D	1S/C15H22O2/c1-10-5-4-6-11(9-16)14(17)7-13-12(10)8-15(13,2)3/h6,12-13,16H,1,4-5,7-9H2,2-3H3/b11-6-/t12-,13-/m1/s1
AuxInfo	1/0/N:5,13,14,6,8,1,7,9,15,4,2,10,11,3,12,17,16/E:(2,3)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;d4;s1;s3;s4s6;;s4s9;s7s10;s9s11;s12;s12;s2;d3;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s17;/rC:;-.766,-.6428,0;-.9397,-1.6276,0;1.9397,-1.6276,0;2.9245,-1.8012,0;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;1.4406,-5.4198,0;-.8024,-4.3739,0;-1.6321,-.1428,0;-1.9245,-1.8012,0;-2.4981,.3572,0;-.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;.9707,-5.5908,0;1.9104,-5.2488,0;1.6116,-5.8896,0;-.6314,-4.8437,0;-.9735,-3.904,0;-1.2723,-4.5449,0;-1.8821,-.5758,0;-1.3821,.2902,0;-2.9311,.1072,0;
Duplicates	ChEBI181500
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181500.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181500.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181500.sdf