CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35077 (11469)

Formula C₁₆H₁₆

MW 208.3

InChIKey AERGGMDNGDDGPI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 2

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 5.36

logP 4.3478

PSA 0

MR 68.202

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.79866

PM7_Total_Energy_ev -2179.65756

PM7_Electronic_Energy_ev -14830.33705

PM7_Dipole_Debye 0.73372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev 0.326

PM7_COSMO_Area_square_ang 249.27

PM7_COSMO_Volue_cubic_ang 281.88

PM7_Electron_Affinity_ev -0.326

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 9.713

PM7_Global_Hardness_ev 4.8565

PM7_Global_Softness_ev 0.20590960568310512

PM7_Chemical_Potential_ev -4.5305

PM7_Electronigativity_ev 4.5305

PM7_Back_Donation_Energy_ev -1.214125

PM7_Electrophilicity_ev 2.113191624626789

OPENEYE_Name [(1~{S},2~{R})-2-phenylcyclobutyl]benzene

SMILES c1ccc(cc1)C2CCC2c3ccccc3

Canonical_SMILES C1C[C@@H]([C@@H]1c1ccccc1)c1ccccc1

InChI 1/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2

InChI_3D 1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:32cCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s11s13;s12s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;/rC:;-4.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-4.2629,2.8929,0;-4.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2577,2.8929,0;-3.2577,4.6279,0;0,2.0104,0;-2.75,3.7604,0;0,4.7604,0;-1,4.7604,0;0,3.7604,0;-1,3.7604,0;0,-.5,0;-5.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5135,2.4602,0;-4.5135,5.0605,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.009,2.4592,0;-3.009,5.0616,0;.5,4.7604,0;0,5.2604,0;-1,5.2604,0;-1.5,4.7604,0;.5,3.7604,0;-1,3.2604,0;

Duplicates ChEBI35077;ChEBI79947;ChEBI151035_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35077.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35077.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35077.sdf

Formula	C₁₆H₁₆
MW	208.3
InChIKey	AERGGMDNGDDGPI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	2
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	5.36
logP	4.3478
PSA	0
MR	68.202
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.79866
PM7_Total_Energy_ev	-2179.65756
PM7_Electronic_Energy_ev	-14830.33705
PM7_Dipole_Debye	0.73372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	0.326
PM7_COSMO_Area_square_ang	249.27
PM7_COSMO_Volue_cubic_ang	281.88
PM7_Electron_Affinity_ev	-0.326
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	9.713
PM7_Global_Hardness_ev	4.8565
PM7_Global_Softness_ev	0.20590960568310512
PM7_Chemical_Potential_ev	-4.5305
PM7_Electronigativity_ev	4.5305
PM7_Back_Donation_Energy_ev	-1.214125
PM7_Electrophilicity_ev	2.113191624626789
OPENEYE_Name	[(1~{S},2~{R})-2-phenylcyclobutyl]benzene
SMILES	c1ccc(cc1)C2CCC2c3ccccc3
Canonical_SMILES	C1C[C@@H]([C@@H]1c1ccccc1)c1ccccc1
InChI	1/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChI_3D	1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:32cCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s11s13;s12s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;/rC:;-4.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-4.2629,2.8929,0;-4.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2577,2.8929,0;-3.2577,4.6279,0;0,2.0104,0;-2.75,3.7604,0;0,4.7604,0;-1,4.7604,0;0,3.7604,0;-1,3.7604,0;0,-.5,0;-5.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5135,2.4602,0;-4.5135,5.0605,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.009,2.4592,0;-3.009,5.0616,0;.5,4.7604,0;0,5.2604,0;-1,5.2604,0;-1.5,4.7604,0;.5,3.7604,0;-1,3.2604,0;
Duplicates	ChEBI35077;ChEBI79947;ChEBI151035_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35077.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35077.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35077.sdf