CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5648_s0 (2420)

Formula C₁₅H₂₄O₂

MW 236.35

InChIKey JNDNSKMAFGPBFU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

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 2.08

logP 2.8124

PSA 37.3

MR 70.6188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.09485

PM7_Total_Energy_ev -2757.18507

PM7_Electronic_Energy_ev -21042.6321

PM7_Dipole_Debye 5.27534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.519

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 265.44

PM7_COSMO_Volue_cubic_ang 322.8

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 9.519

PM7_Energy_Gap_ev 9.413

PM7_Global_Hardness_ev 4.7065

PM7_Global_Softness_ev 0.21247211303516414

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -1.176625

PM7_Electrophilicity_ev 2.4604436683310316

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

SMILES C1(=C(C2(CCC(C1C2CO)C(C)C)C)C)C=O

Canonical_SMILES OC[C@H]1[C@@H]2[C@@H](CC[C@@]1(C)C(=C2C=O)C)C(C)C

InChI 1/C15H24O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7,9,11,13-14,17H,5-6,8H2,1-4H3

InChI_3D 1S/C15H24O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7,9,11,13-14,17H,5-6,8H2,1-4H3/t11-,13-,14+,15-/m0/s1

AuxInfo 1/0/N:12,13,10,11,4,5,3,14,15,2,7,1,8,6,9,16,17/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s1;s4s6;s6;s2s5s8;s2;s9;;;s8;s7s12s13;d3;s14;s3;s4;s4;s5;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;/rC:-2.4504,.51,0;-2.4554,-.4956,0;-3.2728,1.0789,0;;-.5,-.866,0;-1.5056,.8716,0;-.5,.8716,0;-.9053,-.0567,0;-1.5056,-.866,0;-3.9027,-1.4794,0;-1.6904,-1.8488,0;.1827,2.768,0;-.975,3.5803,0;.3659,-1.2594,0;-.8023,2.5953,0;-3.1914,2.0755,0;1.0923,-1.9467,0;-3.7248,.865,0;.3836,.3207,0;.3827,-.3218,0;-.0302,-1.037,0;-.5868,-1.3584,0;-1.5965,1.3633,0;-.0298,1.0417,0;-.5208,.2629,0;-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;.0223,-1.6226,0;.7095,-.8962,0;-1.2948,2.5089,0;.9763,-2.433,0;

Duplicates ChEBI5648_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5648_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5648_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5648_s0.sdf

Formula	C₁₅H₂₄O₂
MW	236.35
InChIKey	JNDNSKMAFGPBFU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
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	2.08
logP	2.8124
PSA	37.3
MR	70.6188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.09485
PM7_Total_Energy_ev	-2757.18507
PM7_Electronic_Energy_ev	-21042.6321
PM7_Dipole_Debye	5.27534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.519
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	265.44
PM7_COSMO_Volue_cubic_ang	322.8
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	9.519
PM7_Energy_Gap_ev	9.413
PM7_Global_Hardness_ev	4.7065
PM7_Global_Softness_ev	0.21247211303516414
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-1.176625
PM7_Electrophilicity_ev	2.4604436683310316
OPENEYE_Name	(1~{R},4~{S},5~{S},8~{S})-8-(hydroxymethyl)-4-isopropyl-1,7-dimethyl-bicyclo[3.2.1]oct-6-ene-6-carbaldehyde
SMILES	C1(=C(C2(CCC(C1C2CO)C(C)C)C)C)C=O
Canonical_SMILES	OC[C@H]1[C@@H]2[C@@H](CC[C@@]1(C)C(=C2C=O)C)C(C)C
InChI	1/C15H24O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7,9,11,13-14,17H,5-6,8H2,1-4H3
InChI_3D	1S/C15H24O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7,9,11,13-14,17H,5-6,8H2,1-4H3/t11-,13-,14+,15-/m0/s1
AuxInfo	1/0/N:12,13,10,11,4,5,3,14,15,2,7,1,8,6,9,16,17/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s1;s4s6;s6;s2s5s8;s2;s9;;;s8;s7s12s13;d3;s14;s3;s4;s4;s5;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;/rC:-2.4504,.51,0;-2.4554,-.4956,0;-3.2728,1.0789,0;;-.5,-.866,0;-1.5056,.8716,0;-.5,.8716,0;-.9053,-.0567,0;-1.5056,-.866,0;-3.9027,-1.4794,0;-1.6904,-1.8488,0;.1827,2.768,0;-.975,3.5803,0;.3659,-1.2594,0;-.8023,2.5953,0;-3.1914,2.0755,0;1.0923,-1.9467,0;-3.7248,.865,0;.3836,.3207,0;.3827,-.3218,0;-.0302,-1.037,0;-.5868,-1.3584,0;-1.5965,1.3633,0;-.0298,1.0417,0;-.5208,.2629,0;-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;.0223,-1.6226,0;.7095,-.8962,0;-1.2948,2.5089,0;.9763,-2.433,0;
Duplicates	ChEBI5648_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5648_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5648_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5648_s0.sdf