CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49267 (14214)

Formula C₂₈H₁₄

MW 350.42

InChIKey RYQHWGXLBQHJST-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 8

Number_Bonds 49

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 8.79

logP 8.0724

PSA 0

MR 122.542

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.49277

PM7_Total_Energy_ev -3627.05735

PM7_Electronic_Energy_ev -31437.0202

PM7_Dipole_Debye 0.00243

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -7.114

PM7_LUMO_Energy_ev -2.343

PM7_COSMO_Area_square_ang 331.03

PM7_COSMO_Volue_cubic_ang 397.23

PM7_Electron_Affinity_ev 2.343

PM7_Ionization_Energy_ev 7.114

PM7_Energy_Gap_ev 4.771

PM7_Global_Hardness_ev 2.3855

PM7_Global_Softness_ev 0.4191993292810732

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -0.596375

PM7_Electrophilicity_ev 4.686378589394257

OPENEYE_Name octacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene

SMILES c1cc2cc3cccc4c3c5c2c(c1)c6cccc7c6c5c8c4cccc8c7

Canonical_SMILES c1cc2cc3cccc4c3c3c2c(c1)c1cccc2c1c3c1c4cccc1c2

InChI 1/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H

InChI_3D 1S/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H

AuxInfo 1/0/N:1,3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,25,24,26,27,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(27,28)/rA:42nCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s3;s2;s4;;;s5d13;s6s13;s7d14;s8s14;d9;d10s19;d11;d12s21;s15s19;d16s21;s17s20;d18s22;d23s24;d25s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;5.274,.0275,0;.0198,-4.0519,0;5.246,-4.0213,0;.8763,.508,0;4.3881,.5274,0;.902,-4.554,0;4.3789,-4.5298,0;-.0014,-1.0185,0;.0175,-3.041,0;5.2834,-.9974,0;5.2352,-3.0121,0;2.6313,.5142,0;2.6384,-4.5434,0;1.7568,.0044,0;3.5125,.0129,0;1.768,-4.0444,0;3.5067,-4.0342,0;.8818,-1.5251,0;.8898,-2.5343,0;4.3889,-1.5032,0;4.3624,-2.521,0;1.7577,-1.0133,0;3.509,-.9977,0;1.7662,-3.0389,0;3.5009,-3.0288,0;2.6389,-1.5105,0;2.6298,-2.5343,0;-.4331,.2499,0;5.7046,.2816,0;-.4122,-4.3037,0;5.6812,-4.2675,0;.8748,1.008,0;4.3837,1.0274,0;.9056,-5.054,0;4.3823,-5.0298,0;-.4342,-1.2688,0;-.4161,-2.7921,0;5.7164,-1.2474,0;5.6655,-2.7574,0;2.6287,1.0142,0;2.6409,-5.0434,0;

Duplicates ChEBI49267

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49267.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49267.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49267.sdf

Formula	C₂₈H₁₄
MW	350.42
InChIKey	RYQHWGXLBQHJST-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	8
Number_Bonds	49
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	8.79
logP	8.0724
PSA	0
MR	122.542
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.49277
PM7_Total_Energy_ev	-3627.05735
PM7_Electronic_Energy_ev	-31437.0202
PM7_Dipole_Debye	0.00243
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-7.114
PM7_LUMO_Energy_ev	-2.343
PM7_COSMO_Area_square_ang	331.03
PM7_COSMO_Volue_cubic_ang	397.23
PM7_Electron_Affinity_ev	2.343
PM7_Ionization_Energy_ev	7.114
PM7_Energy_Gap_ev	4.771
PM7_Global_Hardness_ev	2.3855
PM7_Global_Softness_ev	0.4191993292810732
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-0.596375
PM7_Electrophilicity_ev	4.686378589394257
OPENEYE_Name	octacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene
SMILES	c1cc2cc3cccc4c3c5c2c(c1)c6cccc7c6c5c8c4cccc8c7
Canonical_SMILES	c1cc2cc3cccc4c3c3c2c(c1)c1cccc2c1c3c1c4cccc1c2
InChI	1/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H
InChI_3D	1S/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H
AuxInfo	1/0/N:1,3,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,25,24,26,27,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(27,28)/rA:42nCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s3;s2;s4;;;s5d13;s6s13;s7d14;s8s14;d9;d10s19;d11;d12s21;s15s19;d16s21;s17s20;d18s22;d23s24;d25s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;5.274,.0275,0;.0198,-4.0519,0;5.246,-4.0213,0;.8763,.508,0;4.3881,.5274,0;.902,-4.554,0;4.3789,-4.5298,0;-.0014,-1.0185,0;.0175,-3.041,0;5.2834,-.9974,0;5.2352,-3.0121,0;2.6313,.5142,0;2.6384,-4.5434,0;1.7568,.0044,0;3.5125,.0129,0;1.768,-4.0444,0;3.5067,-4.0342,0;.8818,-1.5251,0;.8898,-2.5343,0;4.3889,-1.5032,0;4.3624,-2.521,0;1.7577,-1.0133,0;3.509,-.9977,0;1.7662,-3.0389,0;3.5009,-3.0288,0;2.6389,-1.5105,0;2.6298,-2.5343,0;-.4331,.2499,0;5.7046,.2816,0;-.4122,-4.3037,0;5.6812,-4.2675,0;.8748,1.008,0;4.3837,1.0274,0;.9056,-5.054,0;4.3823,-5.0298,0;-.4342,-1.2688,0;-.4161,-2.7921,0;5.7164,-1.2474,0;5.6655,-2.7574,0;2.6287,1.0142,0;2.6409,-5.0434,0;
Duplicates	ChEBI49267
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49267.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49267.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49267.sdf