CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35709_s0 (11635)

Formula C₁₀H₁₈

MW 138.25

InChIKey GCTNBVHDRFKLLK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

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 4.11

logP 3.0786

PSA 0

MR 45.696

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.92347

PM7_Total_Energy_ev -1471.3161

PM7_Electronic_Energy_ev -9194.23038

PM7_Dipole_Debye 0.38481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.099

PM7_LUMO_Energy_ev 2.624

PM7_COSMO_Area_square_ang 193.93

PM7_COSMO_Volue_cubic_ang 210.82

PM7_Electron_Affinity_ev -2.624

PM7_Ionization_Energy_ev 10.099

PM7_Energy_Gap_ev 12.723

PM7_Global_Hardness_ev 6.3615

PM7_Global_Softness_ev 0.15719562996148706

PM7_Chemical_Potential_ev -3.7375

PM7_Electronigativity_ev 3.7375

PM7_Back_Donation_Energy_ev -1.590375

PM7_Electrophilicity_ev 1.097925508920852

OPENEYE_Name (1~{S},4~{S},5~{S})-1-isopropyl-4-methyl-bicyclo[3.1.0]hexane

SMILES C1CC2(CC2C1C)C(C)C

Canonical_SMILES C[C@H]1CC[C@@]2([C@H]1C2)C(C)C

InChI 1/C10H18/c1-7(2)10-5-4-8(3)9(10)6-10/h7-9H,4-6H2,1-3H3

InChI_3D 1S/C10H18/c1-7(2)10-5-4-8(3)9(10)6-10/h7-9H,4-6H2,1-3H3/t8-,9-,10-/m0/s1

AuxInfo 1/0/N:8,9,7,1,2,3,10,5,4,6/E:(1,2)/rA:28cCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s4;s2s3s4;s5;;;s6s8s9;s1;s1;s2;s2;s3;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;.5879,.809,0;2.405,-.0001,0;1.5389,-.5,0;.5879,-.809,0;1.5389,.5,0;.9947,-1.7225,0;1.3372,2.5054,0;2.6575,3.0122,0;2.2507,2.0987,0;-.3716,-.3346,0;-.3716,.3346,0;.1549,1.059,0;.7913,1.2658,0;2.7264,.3829,0;2.7264,-.3832,0;1.1344,-.2061,0;.1549,-1.059,0;1.4514,-1.5191,0;.5379,-1.9259,0;1.1981,-2.1793,0;1.5406,2.9622,0;1.1338,2.0487,0;.8804,2.7088,0;3.1143,2.8088,0;2.8609,3.469,0;2.2007,3.2156,0;2.7075,1.8953,0;

Duplicates ChEBI35709_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35709_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35709_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35709_s0.sdf

Formula	C₁₀H₁₈
MW	138.25
InChIKey	GCTNBVHDRFKLLK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
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	4.11
logP	3.0786
PSA	0
MR	45.696
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.92347
PM7_Total_Energy_ev	-1471.3161
PM7_Electronic_Energy_ev	-9194.23038
PM7_Dipole_Debye	0.38481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.099
PM7_LUMO_Energy_ev	2.624
PM7_COSMO_Area_square_ang	193.93
PM7_COSMO_Volue_cubic_ang	210.82
PM7_Electron_Affinity_ev	-2.624
PM7_Ionization_Energy_ev	10.099
PM7_Energy_Gap_ev	12.723
PM7_Global_Hardness_ev	6.3615
PM7_Global_Softness_ev	0.15719562996148706
PM7_Chemical_Potential_ev	-3.7375
PM7_Electronigativity_ev	3.7375
PM7_Back_Donation_Energy_ev	-1.590375
PM7_Electrophilicity_ev	1.097925508920852
OPENEYE_Name	(1~{S},4~{S},5~{S})-1-isopropyl-4-methyl-bicyclo[3.1.0]hexane
SMILES	C1CC2(CC2C1C)C(C)C
Canonical_SMILES	C[C@H]1CC[C@@]2([C@H]1C2)C(C)C
InChI	1/C10H18/c1-7(2)10-5-4-8(3)9(10)6-10/h7-9H,4-6H2,1-3H3
InChI_3D	1S/C10H18/c1-7(2)10-5-4-8(3)9(10)6-10/h7-9H,4-6H2,1-3H3/t8-,9-,10-/m0/s1
AuxInfo	1/0/N:8,9,7,1,2,3,10,5,4,6/E:(1,2)/rA:28cCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1s4;s2s3s4;s5;;;s6s8s9;s1;s1;s2;s2;s3;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;.5879,.809,0;2.405,-.0001,0;1.5389,-.5,0;.5879,-.809,0;1.5389,.5,0;.9947,-1.7225,0;1.3372,2.5054,0;2.6575,3.0122,0;2.2507,2.0987,0;-.3716,-.3346,0;-.3716,.3346,0;.1549,1.059,0;.7913,1.2658,0;2.7264,.3829,0;2.7264,-.3832,0;1.1344,-.2061,0;.1549,-1.059,0;1.4514,-1.5191,0;.5379,-1.9259,0;1.1981,-2.1793,0;1.5406,2.9622,0;1.1338,2.0487,0;.8804,2.7088,0;3.1143,2.8088,0;2.8609,3.469,0;2.2007,3.2156,0;2.7075,1.8953,0;
Duplicates	ChEBI35709_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35709_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35709_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35709_s0.sdf