CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34028_s0 (10618)

Formula C₂₁H₂₀

MW 272.39

InChIKey UVGJVHUDMMBHRM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 7.31

logP 5.6222

PSA 0

MR 89.996

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.30428

PM7_Total_Energy_ev -2848.65785

PM7_Electronic_Energy_ev -22389.21592

PM7_Dipole_Debye 0.5003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.317

PM7_LUMO_Energy_ev 0.179

PM7_COSMO_Area_square_ang 310.18

PM7_COSMO_Volue_cubic_ang 370.71

PM7_Electron_Affinity_ev -0.179

PM7_Ionization_Energy_ev 9.317

PM7_Energy_Gap_ev 9.496

PM7_Global_Hardness_ev 4.748

PM7_Global_Softness_ev 0.21061499578770007

PM7_Chemical_Potential_ev -4.569

PM7_Electronigativity_ev 4.569

PM7_Back_Donation_Energy_ev -1.187

PM7_Electrophilicity_ev 2.198374157540017

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

SMILES c1ccc(cc1)C(c2ccccc2)C(c3ccccc3)C

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

InChI 1/C21H20/c1-17(18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21H,1H3

InChI_3D 1S/C21H20/c1-17(18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21H,1H3/t17-/m1/s1

AuxInfo 1/0/N:19,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,21,18,16,17,20/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(19,20)/rA:41cCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s16s17;s18s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s21;/rC:;3.7604,3.7604,0;-3.7604,4.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-3.2629,5.6279,0;-3.2629,3.8929,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;-2.2577,5.6279,0;-2.2577,3.8929,0;0,2.0104,0;1.75,3.7604,0;-1.75,4.7604,0;0,5.7604,0;0,3.7604,0;0,4.7604,0;0,-.5,0;4.2604,3.7604,0;-4.2604,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-3.5135,6.0605,0;-3.5135,3.4602,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-2.009,6.0616,0;-2.009,3.4592,0;-.5,5.7604,0;.5,5.7604,0;0,6.2604,0;-.5,3.7604,0;.5,4.7604,0;

Duplicates ChEBI34028_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34028_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34028_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34028_s0.sdf

Formula	C₂₁H₂₀
MW	272.39
InChIKey	UVGJVHUDMMBHRM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	7.31
logP	5.6222
PSA	0
MR	89.996
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.30428
PM7_Total_Energy_ev	-2848.65785
PM7_Electronic_Energy_ev	-22389.21592
PM7_Dipole_Debye	0.5003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.317
PM7_LUMO_Energy_ev	0.179
PM7_COSMO_Area_square_ang	310.18
PM7_COSMO_Volue_cubic_ang	370.71
PM7_Electron_Affinity_ev	-0.179
PM7_Ionization_Energy_ev	9.317
PM7_Energy_Gap_ev	9.496
PM7_Global_Hardness_ev	4.748
PM7_Global_Softness_ev	0.21061499578770007
PM7_Chemical_Potential_ev	-4.569
PM7_Electronigativity_ev	4.569
PM7_Back_Donation_Energy_ev	-1.187
PM7_Electrophilicity_ev	2.198374157540017
OPENEYE_Name	[(2~{S})-1,2-diphenylpropyl]benzene
SMILES	c1ccc(cc1)C(c2ccccc2)C(c3ccccc3)C
Canonical_SMILES	C[C@@H](C(c1ccccc1)c1ccccc1)c1ccccc1
InChI	1/C21H20/c1-17(18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21H,1H3
InChI_3D	1S/C21H20/c1-17(18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21H,1H3/t17-/m1/s1
AuxInfo	1/0/N:19,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,21,18,16,17,20/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(19,20)/rA:41cCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s16s17;s18s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s21;/rC:;3.7604,3.7604,0;-3.7604,4.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-3.2629,5.6279,0;-3.2629,3.8929,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;-2.2577,5.6279,0;-2.2577,3.8929,0;0,2.0104,0;1.75,3.7604,0;-1.75,4.7604,0;0,5.7604,0;0,3.7604,0;0,4.7604,0;0,-.5,0;4.2604,3.7604,0;-4.2604,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-3.5135,6.0605,0;-3.5135,3.4602,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-2.009,6.0616,0;-2.009,3.4592,0;-.5,5.7604,0;.5,5.7604,0;0,6.2604,0;-.5,3.7604,0;.5,4.7604,0;
Duplicates	ChEBI34028_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34028_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34028_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34028_s0.sdf