CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35712 (11637)

Formula C₁₅H₂₈

MW 208.39

InChIKey TUKMYOLTOOBHQF-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 4

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 6.62

logP 4.885

PSA 0

MR 69.731

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.03982

PM7_Total_Energy_ev -2221.56472

PM7_Electronic_Energy_ev -17938.48171

PM7_Dipole_Debye 0.2469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.242

PM7_LUMO_Energy_ev 3.798

PM7_COSMO_Area_square_ang 256.28

PM7_COSMO_Volue_cubic_ang 310.08

PM7_Electron_Affinity_ev -3.798

PM7_Ionization_Energy_ev 10.242

PM7_Energy_Gap_ev 14.04

PM7_Global_Hardness_ev 7.02

PM7_Global_Softness_ev 0.14245014245014245

PM7_Chemical_Potential_ev -3.222

PM7_Electronigativity_ev 3.222

PM7_Back_Donation_Energy_ev -1.755

PM7_Electrophilicity_ev 0.7394076923076923

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

SMILES C1CC2C(CCC(CC2(C1)C)C(C)C)C

Canonical_SMILES CC([C@@H]1CC[C@@H]([C@H]2[C@@](C1)(C)CCC2)C)C

InChI 1/C15H28/c1-11(2)13-8-7-12(3)14-6-5-9-15(14,4)10-13/h11-14H,5-10H2,1-4H3

InChI_3D 1S/C15H28/c1-11(2)13-8-7-12(3)14-6-5-9-15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13+,14-,15-/m0/s1

AuxInfo 1/0/N:13,14,11,12,1,2,4,3,5,6,15,9,8,7,10/E:(1,2)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;;s2;s3s6;s4s7;s5s6s7;s9;s10;;;s8s13s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:3.7428,.0008,0;3.15,-.8066,0;;.434,-.9043,0;3.1582,.8139,0;1.4123,1.1345,0;2.1989,-.4923,0;.4318,.9084,0;1.4131,-1.1217,0;2.2003,.5077,0;.6611,-2.7019,0;1.2993,.0739,0;-1.0574,2.2666,0;-2.2518,1.5093,0;-1.2759,1.2908,0;4.116,.3335,0;4.1127,-.3356,0;3.5818,-1.0588,0;2.9443,-1.2623,0;-.3907,-.3121,0;-.3918,.3106,0;.4357,-1.4043,0;-.0533,-1.0161,0;2.957,1.2717,0;3.5924,1.0618,0;1.1945,1.5846,0;1.8027,1.4469,0;2.6043,-.1997,0;.4302,1.4084,0;1.8051,-1.4321,0;1.1126,-2.9168,0;.2096,-2.4871,0;.4463,-3.1534,0;1.5162,-.3766,0;1.0824,.5244,0;.8488,-.143,0;-.5695,2.1574,0;-1.5453,2.3759,0;-.9482,2.7545,0;-2.361,1.0213,0;-2.7397,1.6185,0;-2.1425,1.9972,0;-1.3852,.8028,0;

Duplicates ChEBI35712

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35712.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35712.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35712.sdf

Formula	C₁₅H₂₈
MW	208.39
InChIKey	TUKMYOLTOOBHQF-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	4
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	6.62
logP	4.885
PSA	0
MR	69.731
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.03982
PM7_Total_Energy_ev	-2221.56472
PM7_Electronic_Energy_ev	-17938.48171
PM7_Dipole_Debye	0.2469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.242
PM7_LUMO_Energy_ev	3.798
PM7_COSMO_Area_square_ang	256.28
PM7_COSMO_Volue_cubic_ang	310.08
PM7_Electron_Affinity_ev	-3.798
PM7_Ionization_Energy_ev	10.242
PM7_Energy_Gap_ev	14.04
PM7_Global_Hardness_ev	7.02
PM7_Global_Softness_ev	0.14245014245014245
PM7_Chemical_Potential_ev	-3.222
PM7_Electronigativity_ev	3.222
PM7_Back_Donation_Energy_ev	-1.755
PM7_Electrophilicity_ev	0.7394076923076923
OPENEYE_Name	(3~{a}~{S},4~{S},7~{R},8~{a}~{S})-7-isopropyl-4,8~{a}-dimethyl-2,3,3~{a},4,5,6,7,8-octahydro-1~{H}-azulene
SMILES	C1CC2C(CCC(CC2(C1)C)C(C)C)C
Canonical_SMILES	CC([C@@H]1CC[C@@H]([C@H]2[C@@](C1)(C)CCC2)C)C
InChI	1/C15H28/c1-11(2)13-8-7-12(3)14-6-5-9-15(14,4)10-13/h11-14H,5-10H2,1-4H3
InChI_3D	1S/C15H28/c1-11(2)13-8-7-12(3)14-6-5-9-15(14,4)10-13/h11-14H,5-10H2,1-4H3/t12-,13+,14-,15-/m0/s1
AuxInfo	1/0/N:13,14,11,12,1,2,4,3,5,6,15,9,8,7,10/E:(1,2)/rA:43cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;;s2;s3s6;s4s7;s5s6s7;s9;s10;;;s8s13s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:3.7428,.0008,0;3.15,-.8066,0;;.434,-.9043,0;3.1582,.8139,0;1.4123,1.1345,0;2.1989,-.4923,0;.4318,.9084,0;1.4131,-1.1217,0;2.2003,.5077,0;.6611,-2.7019,0;1.2993,.0739,0;-1.0574,2.2666,0;-2.2518,1.5093,0;-1.2759,1.2908,0;4.116,.3335,0;4.1127,-.3356,0;3.5818,-1.0588,0;2.9443,-1.2623,0;-.3907,-.3121,0;-.3918,.3106,0;.4357,-1.4043,0;-.0533,-1.0161,0;2.957,1.2717,0;3.5924,1.0618,0;1.1945,1.5846,0;1.8027,1.4469,0;2.6043,-.1997,0;.4302,1.4084,0;1.8051,-1.4321,0;1.1126,-2.9168,0;.2096,-2.4871,0;.4463,-3.1534,0;1.5162,-.3766,0;1.0824,.5244,0;.8488,-.143,0;-.5695,2.1574,0;-1.5453,2.3759,0;-.9482,2.7545,0;-2.361,1.0213,0;-2.7397,1.6185,0;-2.1425,1.9972,0;-1.3852,.8028,0;
Duplicates	ChEBI35712
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35712.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35712.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35712.sdf