CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36524 (11870)

Formula C₁₅H₂₈

MW 208.39

InChIKey QAQCPAHQVOKALN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

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 1

XLogP3 0

XLogP 6.31

logP 4.7409

PSA 0

MR 69.991

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.58151

PM7_Total_Energy_ev -2221.73102

PM7_Electronic_Energy_ev -17754.08354

PM7_Dipole_Debye 0.05746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.373

PM7_LUMO_Energy_ev 3.811

PM7_COSMO_Area_square_ang 262.43

PM7_COSMO_Volue_cubic_ang 311.79

PM7_Electron_Affinity_ev -3.811

PM7_Ionization_Energy_ev 10.373

PM7_Energy_Gap_ev 14.184

PM7_Global_Hardness_ev 7.092

PM7_Global_Softness_ev 0.1410039481105471

PM7_Chemical_Potential_ev -3.281

PM7_Electronigativity_ev 3.281

PM7_Back_Donation_Energy_ev -1.773

PM7_Electrophilicity_ev 0.7589510011280316

OPENEYE_Name (1~{S},3~{a}~{S},4~{S},7~{R},8~{a}~{S})-7-isopropyl-1,4-dimethyl-1,2,3,3~{a},4,5,6,7,8,8~{a}-decahydroazulene

SMILES C1CC(C2C1C(CCC(C2)C(C)C)C)C

Canonical_SMILES CC([C@@H]1CC[C@@H]([C@H]2[C@@H](C1)[C@@H](C)CC2)C)C

InChI 1/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3

InChI_3D 1S/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1

AuxInfo 1/0/N:13,14,11,12,4,2,3,1,5,15,9,10,8,6,7/E:(1,2)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s1;s5s6;s3s5;s4s6;s2s7;s9;s10;;;s8s13s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:3.15,-.8066,0;3.7428,.0008,0;;.434,-.9043,0;1.4123,1.1345,0;2.1989,-.4923,0;2.2003,.5077,0;.4318,.9084,0;1.4131,-1.1217,0;3.1582,.8139,0;.6611,-2.7019,0;4.678,1.6815,0;-1.0574,2.2666,0;-2.2518,1.5093,0;-1.2759,1.2908,0;3.5818,-1.0588,0;2.9443,-1.2623,0;4.116,.3335,0;4.1127,-.3356,0;-.3907,-.3121,0;-.3918,.3106,0;.4357,-1.4043,0;-.0533,-1.0161,0;1.1945,1.5846,0;1.8027,1.4469,0;1.7483,-.2755,0;2.6039,.2126,0;.4302,1.4084,0;1.8051,-1.4321,0;2.957,1.2717,0;1.1126,-2.9168,0;.2096,-2.4871,0;.4463,-3.1534,0;4.9259,1.2472,0;4.4301,2.1157,0;5.1122,1.9293,0;-1.5453,2.3759,0;-.9482,2.7545,0;-.5695,2.1574,0;-2.361,1.0213,0;-2.1425,1.9972,0;-2.7397,1.6185,0;-1.3852,.8029,0;

Duplicates ChEBI36524

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36524.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36524.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36524.sdf

Formula	C₁₅H₂₈
MW	208.39
InChIKey	QAQCPAHQVOKALN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
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	1
XLogP3	0
XLogP	6.31
logP	4.7409
PSA	0
MR	69.991
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.58151
PM7_Total_Energy_ev	-2221.73102
PM7_Electronic_Energy_ev	-17754.08354
PM7_Dipole_Debye	0.05746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.373
PM7_LUMO_Energy_ev	3.811
PM7_COSMO_Area_square_ang	262.43
PM7_COSMO_Volue_cubic_ang	311.79
PM7_Electron_Affinity_ev	-3.811
PM7_Ionization_Energy_ev	10.373
PM7_Energy_Gap_ev	14.184
PM7_Global_Hardness_ev	7.092
PM7_Global_Softness_ev	0.1410039481105471
PM7_Chemical_Potential_ev	-3.281
PM7_Electronigativity_ev	3.281
PM7_Back_Donation_Energy_ev	-1.773
PM7_Electrophilicity_ev	0.7589510011280316
OPENEYE_Name	(1~{S},3~{a}~{S},4~{S},7~{R},8~{a}~{S})-7-isopropyl-1,4-dimethyl-1,2,3,3~{a},4,5,6,7,8,8~{a}-decahydroazulene
SMILES	C1CC(C2C1C(CCC(C2)C(C)C)C)C
Canonical_SMILES	CC([C@@H]1CC[C@@H]([C@H]2[C@@H](C1)[C@@H](C)CC2)C)C
InChI	1/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3
InChI_3D	1S/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1
AuxInfo	1/0/N:13,14,11,12,4,2,3,1,5,15,9,10,8,6,7/E:(1,2)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s1;s5s6;s3s5;s4s6;s2s7;s9;s10;;;s8s13s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:3.15,-.8066,0;3.7428,.0008,0;;.434,-.9043,0;1.4123,1.1345,0;2.1989,-.4923,0;2.2003,.5077,0;.4318,.9084,0;1.4131,-1.1217,0;3.1582,.8139,0;.6611,-2.7019,0;4.678,1.6815,0;-1.0574,2.2666,0;-2.2518,1.5093,0;-1.2759,1.2908,0;3.5818,-1.0588,0;2.9443,-1.2623,0;4.116,.3335,0;4.1127,-.3356,0;-.3907,-.3121,0;-.3918,.3106,0;.4357,-1.4043,0;-.0533,-1.0161,0;1.1945,1.5846,0;1.8027,1.4469,0;1.7483,-.2755,0;2.6039,.2126,0;.4302,1.4084,0;1.8051,-1.4321,0;2.957,1.2717,0;1.1126,-2.9168,0;.2096,-2.4871,0;.4463,-3.1534,0;4.9259,1.2472,0;4.4301,2.1157,0;5.1122,1.9293,0;-1.5453,2.3759,0;-.9482,2.7545,0;-.5695,2.1574,0;-2.361,1.0213,0;-2.1425,1.9972,0;-2.7397,1.6185,0;-1.3852,.8029,0;
Duplicates	ChEBI36524
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36524.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36524.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36524.sdf