CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10220 (4685)

Formula C₁₅H₂₄

MW 204.35

InChIKey SIBCECUUMHIAAM-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 4.5

logP 4.8693

PSA 0

MR 68.523

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.56514

PM7_Total_Energy_ev -2166.75857

PM7_Electronic_Energy_ev -16733.16291

PM7_Dipole_Debye 0.45065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev 1.472

PM7_COSMO_Area_square_ang 244.92

PM7_COSMO_Volue_cubic_ang 293.72

PM7_Electron_Affinity_ev -1.472

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 10.433

PM7_Global_Hardness_ev 5.2165

PM7_Global_Softness_ev 0.19169941531678328

PM7_Chemical_Potential_ev -3.7445

PM7_Electronigativity_ev 3.7445

PM7_Back_Donation_Energy_ev -1.304125

PM7_Electrophilicity_ev 1.3439356129588804

OPENEYE_Name (6~{R})-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-diene

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

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

InChI 1/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3

InChI_3D 1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3/t15-/m1/s1

AuxInfo 1/0/N:12,13,14,15,5,2,1,7,8,6,9,3,4,11,10/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s5;s7;s4s6s9;s8s10;s3;s4;s11;s11;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.5079,-.87,0;3.5231,-.8732,0;;2.5231,-.87,0;4.0306,-.006,0;1.5181,-.87,0;.5079,.8756,0;3.5307,.8664,0;1.5181,.8756,0;2.0231,.0024,0;2.5231,.8716,0;-1,-.0014,0;1.6433,-2.3827,0;.879,1.4712,0;2.832,2.5941,0;.2589,-1.3036,0;3.7711,-1.3073,0;4.4149,.3138,0;4.412,-.3293,0;1.9878,-1.0414,0;1.4311,-1.3624,0;.0383,1.0472,0;.595,1.3679,0;3.4461,1.3592,0;4.0012,1.0356,0;1.4311,1.368,0;1.9879,1.0468,0;-.9993,-.5014,0;-1.0007,.4986,0;-1.5,-.0021,0;2.0755,-2.6341,0;1.2111,-2.1314,0;1.3919,-2.815,0;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 ChEBI10220

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10220.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10220.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10220.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	SIBCECUUMHIAAM-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	4.5
logP	4.8693
PSA	0
MR	68.523
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.56514
PM7_Total_Energy_ev	-2166.75857
PM7_Electronic_Energy_ev	-16733.16291
PM7_Dipole_Debye	0.45065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	1.472
PM7_COSMO_Area_square_ang	244.92
PM7_COSMO_Volue_cubic_ang	293.72
PM7_Electron_Affinity_ev	-1.472
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	10.433
PM7_Global_Hardness_ev	5.2165
PM7_Global_Softness_ev	0.19169941531678328
PM7_Chemical_Potential_ev	-3.7445
PM7_Electronigativity_ev	3.7445
PM7_Back_Donation_Energy_ev	-1.304125
PM7_Electrophilicity_ev	1.3439356129588804
OPENEYE_Name	(6~{R})-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-diene
SMILES	C1=C(CCC2(C1)C(=CCCC2(C)C)C)C
Canonical_SMILES	CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C
InChI	1/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3
InChI_3D	1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3/t15-/m1/s1
AuxInfo	1/0/N:12,13,14,15,5,2,1,7,8,6,9,3,4,11,10/E:(3,4)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s5;s7;s4s6s9;s8s10;s3;s4;s11;s11;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.5079,-.87,0;3.5231,-.8732,0;;2.5231,-.87,0;4.0306,-.006,0;1.5181,-.87,0;.5079,.8756,0;3.5307,.8664,0;1.5181,.8756,0;2.0231,.0024,0;2.5231,.8716,0;-1,-.0014,0;1.6433,-2.3827,0;.879,1.4712,0;2.832,2.5941,0;.2589,-1.3036,0;3.7711,-1.3073,0;4.4149,.3138,0;4.412,-.3293,0;1.9878,-1.0414,0;1.4311,-1.3624,0;.0383,1.0472,0;.595,1.3679,0;3.4461,1.3592,0;4.0012,1.0356,0;1.4311,1.368,0;1.9879,1.0468,0;-.9993,-.5014,0;-1.0007,.4986,0;-1.5,-.0021,0;2.0755,-2.6341,0;1.2111,-2.1314,0;1.3919,-2.815,0;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	ChEBI10220
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10220.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10220.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10220.sdf