CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15418_s0 (4940)

Formula C₂₀H₃₀O

MW 286.46

InChIKey JCAVDWHQNFTFBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 5.1544

PSA 17.07

MR 88.744

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.83234

PM7_Total_Energy_ev -3157.35159

PM7_Electronic_Energy_ev -28449.10785

PM7_Dipole_Debye 3.30418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev 0.838

PM7_COSMO_Area_square_ang 299.34

PM7_COSMO_Volue_cubic_ang 384.42

PM7_Electron_Affinity_ev -0.838

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 10.501

PM7_Global_Hardness_ev 5.2505

PM7_Global_Softness_ev 0.19045805161413198

PM7_Chemical_Potential_ev -4.4125

PM7_Electronigativity_ev 4.4125

PM7_Back_Donation_Energy_ev -1.312625

PM7_Electrophilicity_ev 1.8541240119988573

OPENEYE_Name (1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carbaldehyde

SMILES C1(=C)CC23CCC4C(CCCC4(C2CCC1C3)C)(C=O)C

Canonical_SMILES O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@H](C3)C(=C)C1)C

InChI 1/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3

InChI_3D 1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16+,17-,18-,19+,20-/m0/s1

AuxInfo 1/0/N:2,19,20,5,6,7,8,9,11,10,4,12,3,1,13,14,15,16,18,17,21/rA:51cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;;s5;s8;s5;;s1s6s12;s8;s7;s3s9s14;s4s10s12s15;s11s14s15;s16;s18;d3;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:-3.4702,4.0112,0;-4.2926,4.58,0;-.7207,-1.7197,0;-3.4752,3.0056,0;.511,.8811,0;-1.5199,4.3728,0;-1.0199,3.5012,0;-2.531,.8878,0;;-3.0338,1.7642,0;.0042,1.767,0;-1.9252,3.4445,0;-2.5255,4.3728,0;-1.5226,.8832,0;-1.5199,2.6351,0;-1.0179,.0049,0;-2.531,2.6351,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-1.4893,-2.3595,0;-4.2519,5.0784,0;-4.7446,4.3661,0;-.2515,-1.8925,0;-3.5994,2.5213,0;-3.9711,3.0694,0;.8951,1.2012,0;.8932,.5587,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;.4693,-.1724,0;-.0887,-.4921,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-2.6164,4.8645,0;-1.0226,.8822,0;-1.7689,2.2015,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;

Duplicates ChEBI15418_s0;ChEBI29609

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15418_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15418_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15418_s0.sdf

Formula	C₂₀H₃₀O
MW	286.46
InChIKey	JCAVDWHQNFTFBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	5.1544
PSA	17.07
MR	88.744
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.83234
PM7_Total_Energy_ev	-3157.35159
PM7_Electronic_Energy_ev	-28449.10785
PM7_Dipole_Debye	3.30418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	0.838
PM7_COSMO_Area_square_ang	299.34
PM7_COSMO_Volue_cubic_ang	384.42
PM7_Electron_Affinity_ev	-0.838
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	10.501
PM7_Global_Hardness_ev	5.2505
PM7_Global_Softness_ev	0.19045805161413198
PM7_Chemical_Potential_ev	-4.4125
PM7_Electronigativity_ev	4.4125
PM7_Back_Donation_Energy_ev	-1.312625
PM7_Electrophilicity_ev	1.8541240119988573
OPENEYE_Name	(1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carbaldehyde
SMILES	C1(=C)CC23CCC4C(CCCC4(C2CCC1C3)C)(C=O)C
Canonical_SMILES	O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@H](C3)C(=C)C1)C
InChI	1/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3
InChI_3D	1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16+,17-,18-,19+,20-/m0/s1
AuxInfo	1/0/N:2,19,20,5,6,7,8,9,11,10,4,12,3,1,13,14,15,16,18,17,21/rA:51cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;;s5;s8;s5;;s1s6s12;s8;s7;s3s9s14;s4s10s12s15;s11s14s15;s16;s18;d3;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:-3.4702,4.0112,0;-4.2926,4.58,0;-.7207,-1.7197,0;-3.4752,3.0056,0;.511,.8811,0;-1.5199,4.3728,0;-1.0199,3.5012,0;-2.531,.8878,0;;-3.0338,1.7642,0;.0042,1.767,0;-1.9252,3.4445,0;-2.5255,4.3728,0;-1.5226,.8832,0;-1.5199,2.6351,0;-1.0179,.0049,0;-2.531,2.6351,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-1.4893,-2.3595,0;-4.2519,5.0784,0;-4.7446,4.3661,0;-.2515,-1.8925,0;-3.5994,2.5213,0;-3.9711,3.0694,0;.8951,1.2012,0;.8932,.5587,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;.4693,-.1724,0;-.0887,-.4921,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-2.6164,4.8645,0;-1.0226,.8822,0;-1.7689,2.2015,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;
Duplicates	ChEBI15418_s0;ChEBI29609
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15418_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15418_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15418_s0.sdf