CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178033_s0 (94225)

Formula C₁₅H₂₄

MW 204.35

InChIKey DUYRYUZIBGFLDD-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 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 5.05

logP 4.5811

PSA 0

MR 69.043

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.00289

PM7_Total_Energy_ev -2166.68291

PM7_Electronic_Energy_ev -16256.33906

PM7_Dipole_Debye 1.20832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev 1.251

PM7_COSMO_Area_square_ang 259.51

PM7_COSMO_Volue_cubic_ang 300.63

PM7_Electron_Affinity_ev -1.251

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 10.398

PM7_Global_Hardness_ev 5.199

PM7_Global_Softness_ev 0.19234468166955185

PM7_Chemical_Potential_ev -3.948

PM7_Electronigativity_ev 3.948

PM7_Back_Donation_Energy_ev -1.29975

PM7_Electrophilicity_ev 1.4990098095787652

OPENEYE_Name (1~{R},3~{a}~{S},4~{R},7~{S})-7-isopropenyl-1,4-dimethyl-1,2,3,3~{a},4,5,6,7-octahydroazulene

SMILES C1=C2C(CCC2C)C(CCC1C(=C)C)C

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

InChI 1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3

InChI_3D 1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3/t11-,12-,13+,14+/m1/s1

AuxInfo 1/0/N:3,13,15,14,8,7,5,6,1,4,12,11,9,10,2/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s6;s5;s1s4s5;s2s6;s2s7;s8s10;s4;s11;s12;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.4131,-1.1217,0;2.1989,-.4923,0;1.3079,-3.1513,0;.4401,-2.6543,0;;3.1582,.8139,0;3.7428,.0008,0;.4318,.9084,0;.434,-.9043,0;2.2003,.5077,0;3.15,-.8066,0;1.4123,1.1345,0;-.4242,-3.1573,0;2.7387,-1.7181,0;2.1931,1.7592,0;1.5263,-1.6087,0;1.74,-2.8998,0;1.3096,-3.6513,0;-.3907,-.3121,0;-.3918,.3106,0;2.957,1.2716,0;3.5924,1.0618,0;4.116,.3335,0;4.1127,-.3356,0;-.0561,1.0176,0;.4302,1.4084,0;-.0533,-1.0161,0;1.7498,.2908,0;3.5818,-1.0588,0;1.1945,1.5846,0;-.6757,-2.7252,0;-.8563,-3.4088,0;-.1727,-3.5894,0;3.1944,-1.9238,0;2.2829,-1.5124,0;2.533,-2.1739,0;1.8808,2.1496,0;2.5055,1.3688,0;2.5836,2.0716,0;

Duplicates ChEBI178033_s0;ChEBI178034_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178033_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178033_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178033_s0.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	DUYRYUZIBGFLDD-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	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	5.05
logP	4.5811
PSA	0
MR	69.043
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.00289
PM7_Total_Energy_ev	-2166.68291
PM7_Electronic_Energy_ev	-16256.33906
PM7_Dipole_Debye	1.20832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	1.251
PM7_COSMO_Area_square_ang	259.51
PM7_COSMO_Volue_cubic_ang	300.63
PM7_Electron_Affinity_ev	-1.251
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	10.398
PM7_Global_Hardness_ev	5.199
PM7_Global_Softness_ev	0.19234468166955185
PM7_Chemical_Potential_ev	-3.948
PM7_Electronigativity_ev	3.948
PM7_Back_Donation_Energy_ev	-1.29975
PM7_Electrophilicity_ev	1.4990098095787652
OPENEYE_Name	(1~{R},3~{a}~{S},4~{R},7~{S})-7-isopropenyl-1,4-dimethyl-1,2,3,3~{a},4,5,6,7-octahydroazulene
SMILES	C1=C2C(CCC2C)C(CCC1C(=C)C)C
Canonical_SMILES	C[C@@H]1CC[C@@H]2C1=C[C@H](CC[C@H]2C)C(=C)C
InChI	1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3
InChI_3D	1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3/t11-,12-,13+,14+/m1/s1
AuxInfo	1/0/N:3,13,15,14,8,7,5,6,1,4,12,11,9,10,2/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s6;s5;s1s4s5;s2s6;s2s7;s8s10;s4;s11;s12;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.4131,-1.1217,0;2.1989,-.4923,0;1.3079,-3.1513,0;.4401,-2.6543,0;;3.1582,.8139,0;3.7428,.0008,0;.4318,.9084,0;.434,-.9043,0;2.2003,.5077,0;3.15,-.8066,0;1.4123,1.1345,0;-.4242,-3.1573,0;2.7387,-1.7181,0;2.1931,1.7592,0;1.5263,-1.6087,0;1.74,-2.8998,0;1.3096,-3.6513,0;-.3907,-.3121,0;-.3918,.3106,0;2.957,1.2716,0;3.5924,1.0618,0;4.116,.3335,0;4.1127,-.3356,0;-.0561,1.0176,0;.4302,1.4084,0;-.0533,-1.0161,0;1.7498,.2908,0;3.5818,-1.0588,0;1.1945,1.5846,0;-.6757,-2.7252,0;-.8563,-3.4088,0;-.1727,-3.5894,0;3.1944,-1.9238,0;2.2829,-1.5124,0;2.533,-2.1739,0;1.8808,2.1496,0;2.5055,1.3688,0;2.5836,2.0716,0;
Duplicates	ChEBI178033_s0;ChEBI178034_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178033_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178033_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178033_s0.sdf