CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10359 (4716)

Formula C₁₅H₂₄

MW 204.35

InChIKey WLNGPDPILFYWKF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 4.8693

PSA 0

MR 68.523

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.92895

PM7_Total_Energy_ev -2166.68507

PM7_Electronic_Energy_ev -16772.644

PM7_Dipole_Debye 1.13374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev 1.475

PM7_COSMO_Area_square_ang 244.95

PM7_COSMO_Volue_cubic_ang 295.37

PM7_Electron_Affinity_ev -1.475

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 10.505

PM7_Global_Hardness_ev 5.2525

PM7_Global_Softness_ev 0.19038553069966682

PM7_Chemical_Potential_ev -3.7775

PM7_Electronigativity_ev 3.7775

PM7_Back_Donation_Energy_ev -1.313125

PM7_Electrophilicity_ev 1.3583537601142313

OPENEYE_Name (6~{R})-5,5,9-trimethyl-1-methylene-spiro[5.5]undec-9-ene

SMILES C1=C(CCC2(C1)C(=C)CCCC2(C)C)C

Canonical_SMILES CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C

InChI 1/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3

InChI_3D 1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m1/s1

AuxInfo 1/0/N:13,4,14,15,9,7,1,6,10,5,8,2,3,12,11/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s6;s7;s9;s3s5s8;s10s11;s2;s12;s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.5079,-.87,0;;2.5231,-.87,0;1.6433,-2.3827,0;1.5181,-.87,0;.5079,.8756,0;3.5231,-.8732,0;1.5181,.8756,0;4.0306,-.006,0;3.5307,.8664,0;2.0231,.0024,0;2.5231,.8716,0;-1,-.0014,0;.879,1.4712,0;2.832,2.5941,0;.2589,-1.3036,0;1.1433,-2.3812,0;1.8919,-2.8166,0;1.9878,-1.0414,0;1.4311,-1.3624,0;.0383,1.0472,0;.595,1.3679,0;3.9921,-1.0466,0;3.4343,-1.3652,0;1.4311,1.368,0;1.9879,1.0468,0;4.4149,.3138,0;4.412,-.3293,0;3.4461,1.3592,0;4.0012,1.0356,0;-.9993,-.5014,0;-1.0007,.4986,0;-1.5,-.0021,0;1.0504,1.941,0;.7077,1.0015,0;.4093,1.6426,0;2.3399,2.6824,0;3.3242,2.5059,0;2.9203,3.0863,0;

Duplicates ChEBI10359;ChEBI61744;ChEBI61746

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10359.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10359.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10359.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	WLNGPDPILFYWKF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	4.8693
PSA	0
MR	68.523
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.92895
PM7_Total_Energy_ev	-2166.68507
PM7_Electronic_Energy_ev	-16772.644
PM7_Dipole_Debye	1.13374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	1.475
PM7_COSMO_Area_square_ang	244.95
PM7_COSMO_Volue_cubic_ang	295.37
PM7_Electron_Affinity_ev	-1.475
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	10.505
PM7_Global_Hardness_ev	5.2525
PM7_Global_Softness_ev	0.19038553069966682
PM7_Chemical_Potential_ev	-3.7775
PM7_Electronigativity_ev	3.7775
PM7_Back_Donation_Energy_ev	-1.313125
PM7_Electrophilicity_ev	1.3583537601142313
OPENEYE_Name	(6~{R})-5,5,9-trimethyl-1-methylene-spiro[5.5]undec-9-ene
SMILES	C1=C(CCC2(C1)C(=C)CCCC2(C)C)C
Canonical_SMILES	CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C
InChI	1/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3
InChI_3D	1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m1/s1
AuxInfo	1/0/N:13,4,14,15,9,7,1,6,10,5,8,2,3,12,11/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s6;s7;s9;s3s5s8;s10s11;s2;s12;s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.5079,-.87,0;;2.5231,-.87,0;1.6433,-2.3827,0;1.5181,-.87,0;.5079,.8756,0;3.5231,-.8732,0;1.5181,.8756,0;4.0306,-.006,0;3.5307,.8664,0;2.0231,.0024,0;2.5231,.8716,0;-1,-.0014,0;.879,1.4712,0;2.832,2.5941,0;.2589,-1.3036,0;1.1433,-2.3812,0;1.8919,-2.8166,0;1.9878,-1.0414,0;1.4311,-1.3624,0;.0383,1.0472,0;.595,1.3679,0;3.9921,-1.0466,0;3.4343,-1.3652,0;1.4311,1.368,0;1.9879,1.0468,0;4.4149,.3138,0;4.412,-.3293,0;3.4461,1.3592,0;4.0012,1.0356,0;-.9993,-.5014,0;-1.0007,.4986,0;-1.5,-.0021,0;1.0504,1.941,0;.7077,1.0015,0;.4093,1.6426,0;2.3399,2.6824,0;3.3242,2.5059,0;2.9203,3.0863,0;
Duplicates	ChEBI10359;ChEBI61744;ChEBI61746
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10359.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10359.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10359.sdf