CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33147 (10508)

Formula C₂₂H₁₄

MW 278.35

InChIKey JQQSUOJIMKJQHS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

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 7.39

logP 6.2994

PSA 0

MR 96.466

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.53474

PM7_Total_Energy_ev -2890.05604

PM7_Electronic_Energy_ev -21254.36969

PM7_Dipole_Debye 0.05064

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.148

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 301.07

PM7_COSMO_Volue_cubic_ang 336.46

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 8.148

PM7_Energy_Gap_ev 6.807

PM7_Global_Hardness_ev 3.4035

PM7_Global_Softness_ev 0.2938151902453357

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -0.850875

PM7_Electrophilicity_ev 3.3069311370647863

OPENEYE_Name pentaphene

SMILES c1ccc2cc3c(ccc4c3cc5ccccc5c4)cc2c1

Canonical_SMILES c1ccc2c(c1)cc1c(c2)ccc2c1cc1ccccc1c2

InChI 1/C22H14/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)14-22(20)21/h1-14H

InChI_3D 1S/C22H14/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)14-22(20)21/h1-14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:36nCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;;;;;d5s11;d6s12;d7s13s15;d8s14s16;s9d11;s10d12;d13s19;d14s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;6.9447,4.0756,0;.0015,1.0061,0;6.0532,4.5763,0;.8693,-.5021,0;6.953,3.0572,0;.8671,1.508,0;5.1725,4.0628,0;4.3505,-.4883,0;5.2212,.0208,0;2.6079,-.4947,0;6.083,1.5391,0;2.6009,1.5142,0;4.3265,2.5314,0;1.738,.0051,0;6.0769,2.5419,0;1.7371,1.0105,0;5.1913,3.0451,0;3.4759,.0101,0;5.2146,1.0284,0;3.4715,1.0189,0;4.3366,1.5272,0;-.4332,-.2496,0;7.3752,4.3299,0;-.4316,1.256,0;6.0492,5.0763,0;.8705,-1.0021,0;7.388,2.8107,0;.8656,2.008,0;4.7367,4.3079,0;4.3533,-.9883,0;5.6557,-.2266,0;2.6092,-.9947,0;6.5178,1.2922,0;2.5982,2.0142,0;3.8907,2.7765,0;

Duplicates ChEBI33147

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33147.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33147.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33147.sdf

Formula	C₂₂H₁₄
MW	278.35
InChIKey	JQQSUOJIMKJQHS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
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	7.39
logP	6.2994
PSA	0
MR	96.466
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.53474
PM7_Total_Energy_ev	-2890.05604
PM7_Electronic_Energy_ev	-21254.36969
PM7_Dipole_Debye	0.05064
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.148
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	301.07
PM7_COSMO_Volue_cubic_ang	336.46
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	8.148
PM7_Energy_Gap_ev	6.807
PM7_Global_Hardness_ev	3.4035
PM7_Global_Softness_ev	0.2938151902453357
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-0.850875
PM7_Electrophilicity_ev	3.3069311370647863
OPENEYE_Name	pentaphene
SMILES	c1ccc2cc3c(ccc4c3cc5ccccc5c4)cc2c1
Canonical_SMILES	c1ccc2c(c1)cc1c(c2)ccc2c1cc1ccccc1c2
InChI	1/C22H14/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)14-22(20)21/h1-14H
InChI_3D	1S/C22H14/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)14-22(20)21/h1-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:36nCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;;;;;d5s11;d6s12;d7s13s15;d8s14s16;s9d11;s10d12;d13s19;d14s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;6.9447,4.0756,0;.0015,1.0061,0;6.0532,4.5763,0;.8693,-.5021,0;6.953,3.0572,0;.8671,1.508,0;5.1725,4.0628,0;4.3505,-.4883,0;5.2212,.0208,0;2.6079,-.4947,0;6.083,1.5391,0;2.6009,1.5142,0;4.3265,2.5314,0;1.738,.0051,0;6.0769,2.5419,0;1.7371,1.0105,0;5.1913,3.0451,0;3.4759,.0101,0;5.2146,1.0284,0;3.4715,1.0189,0;4.3366,1.5272,0;-.4332,-.2496,0;7.3752,4.3299,0;-.4316,1.256,0;6.0492,5.0763,0;.8705,-1.0021,0;7.388,2.8107,0;.8656,2.008,0;4.7367,4.3079,0;4.3533,-.9883,0;5.6557,-.2266,0;2.6092,-.9947,0;6.5178,1.2922,0;2.5982,2.0142,0;3.8907,2.7765,0;
Duplicates	ChEBI33147
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33147.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33147.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33147.sdf