CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5647_s0 (2419)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey VQXZGZPEZBQXFZ-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 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.019

PSA 34.14

MR 69.657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.11114

PM7_Total_Energy_ev -2729.80641

PM7_Electronic_Energy_ev -20373.84527

PM7_Dipole_Debye 6.22561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -0.159

PM7_COSMO_Area_square_ang 261.21

PM7_COSMO_Volue_cubic_ang 318

PM7_Electron_Affinity_ev 0.159

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 9.44

PM7_Global_Hardness_ev 4.72

PM7_Global_Softness_ev 0.211864406779661

PM7_Chemical_Potential_ev -4.879

PM7_Electronigativity_ev 4.879

PM7_Back_Donation_Energy_ev -1.18

PM7_Electrophilicity_ev 2.5216780720338985

OPENEYE_Name (1~{R},4~{S},5~{S},8~{S})-4-isopropyl-1,7-dimethyl-bicyclo[3.2.1]oct-6-ene-6,8-dicarbaldehyde

SMILES C1(=C(C2(CCC(C1C2C=O)C(C)C)C)C)C=O

Canonical_SMILES O=CC1=C(C)[C@]2([C@H]([C@@H]1[C@@H](CC2)C(C)C)C=O)C

InChI 1/C15H22O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7-9,11,13-14H,5-6H2,1-4H3

InChI_3D 1S/C15H22O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7-9,11,13-14H,5-6H2,1-4H3/t11-,13-,14+,15-/m0/s1

AuxInfo 1/0/N:13,14,11,12,5,6,3,4,15,2,9,1,8,7,10,16,17/E:(1,2)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s1;s4s7;s5s7;s2s6s8;s2;s10;;;s9s13s14;d3;d4;s3;s4;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:-2.4504,.51,0;-2.4554,-.4956,0;-3.2728,1.0789,0;.3659,-1.2594,0;;-.5,-.866,0;-1.5056,.8716,0;-.9053,-.0567,0;-.5,.8716,0;-1.5056,-.866,0;-3.9027,-1.4794,0;-1.6904,-1.8488,0;.1827,2.768,0;-.975,3.5803,0;-.8023,2.5953,0;-3.1914,2.0755,0;1.3243,-.974,0;-3.7248,.865,0;.2499,-1.7458,0;.3836,.3207,0;.3827,-.3218,0;-.0302,-1.037,0;-.5868,-1.3584,0;-1.5965,1.3633,0;-.5208,.2629,0;-.0298,1.0417,0;-3.6216,-1.8929,0;-4.3162,-1.7605,0;-4.1838,-1.0659,0;-1.1991,-1.9412,0;-2.1818,-1.7563,0;-1.7829,-2.3402,0;.269,2.2755,0;.0963,3.2605,0;.6752,2.8544,0;-1.4675,3.4939,0;-.4825,3.6666,0;-1.0614,4.0727,0;-1.2948,2.5089,0;

Duplicates ChEBI5647_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5647_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5647_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5647_s0.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	VQXZGZPEZBQXFZ-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	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.019
PSA	34.14
MR	69.657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.11114
PM7_Total_Energy_ev	-2729.80641
PM7_Electronic_Energy_ev	-20373.84527
PM7_Dipole_Debye	6.22561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-0.159
PM7_COSMO_Area_square_ang	261.21
PM7_COSMO_Volue_cubic_ang	318
PM7_Electron_Affinity_ev	0.159
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	9.44
PM7_Global_Hardness_ev	4.72
PM7_Global_Softness_ev	0.211864406779661
PM7_Chemical_Potential_ev	-4.879
PM7_Electronigativity_ev	4.879
PM7_Back_Donation_Energy_ev	-1.18
PM7_Electrophilicity_ev	2.5216780720338985
OPENEYE_Name	(1~{R},4~{S},5~{S},8~{S})-4-isopropyl-1,7-dimethyl-bicyclo[3.2.1]oct-6-ene-6,8-dicarbaldehyde
SMILES	C1(=C(C2(CCC(C1C2C=O)C(C)C)C)C)C=O
Canonical_SMILES	O=CC1=C(C)[C@]2([C@H]([C@@H]1[C@@H](CC2)C(C)C)C=O)C
InChI	1/C15H22O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7-9,11,13-14H,5-6H2,1-4H3
InChI_3D	1S/C15H22O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7-9,11,13-14H,5-6H2,1-4H3/t11-,13-,14+,15-/m0/s1
AuxInfo	1/0/N:13,14,11,12,5,6,3,4,15,2,9,1,8,7,10,16,17/E:(1,2)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s1;s4s7;s5s7;s2s6s8;s2;s10;;;s9s13s14;d3;d4;s3;s4;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:-2.4504,.51,0;-2.4554,-.4956,0;-3.2728,1.0789,0;.3659,-1.2594,0;;-.5,-.866,0;-1.5056,.8716,0;-.9053,-.0567,0;-.5,.8716,0;-1.5056,-.866,0;-3.9027,-1.4794,0;-1.6904,-1.8488,0;.1827,2.768,0;-.975,3.5803,0;-.8023,2.5953,0;-3.1914,2.0755,0;1.3243,-.974,0;-3.7248,.865,0;.2499,-1.7458,0;.3836,.3207,0;.3827,-.3218,0;-.0302,-1.037,0;-.5868,-1.3584,0;-1.5965,1.3633,0;-.5208,.2629,0;-.0298,1.0417,0;-3.6216,-1.8929,0;-4.3162,-1.7605,0;-4.1838,-1.0659,0;-1.1991,-1.9412,0;-2.1818,-1.7563,0;-1.7829,-2.3402,0;.269,2.2755,0;.0963,3.2605,0;.6752,2.8544,0;-1.4675,3.4939,0;-.4825,3.6666,0;-1.0614,4.0727,0;-1.2948,2.5089,0;
Duplicates	ChEBI5647_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5647_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5647_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5647_s0.sdf