CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183848 (98608)

Formula C₁₇H₁₂

MW 216.28

InChIKey KBSPJIWZDWBDGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

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 5.66

logP 4.8924

PSA 0

MR 75.112

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.18692

PM7_Total_Energy_ev -2249.81066

PM7_Electronic_Energy_ev -15270.89471

PM7_Dipole_Debye 0.88665

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.929

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 238.71

PM7_COSMO_Volue_cubic_ang 266.39

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 7.929

PM7_Energy_Gap_ev 6.667

PM7_Global_Hardness_ev 3.3335

PM7_Global_Softness_ev 0.2999850007499625

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -0.833375

PM7_Electrophilicity_ev 3.1676346557672117

OPENEYE_Name 1-methylpyrene

SMILES c1cc2ccc3ccc(c4c3c2c(c1)cc4)C

Canonical_SMILES Cc1ccc2c3c1ccc1c3c(cc2)ccc1

InChI 1/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3

InChI_3D 1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3

AuxInfo 1/0/N:17,1,2,3,9,8,4,5,6,7,16,10,11,12,13,14,15/rA:29nCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;d8;s2s4;d3s6;s5s8;s7;d10s11;d12s13s14;s9d13;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;/rC:;.5086,-.8712,0;.5086,.8769,0;2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;4.5376,-.9072,0;5.0564,-.0322,0;1.5086,-.8706,0;1.5203,.8769,0;3.5211,-.8927,0;3.5443,.8642,0;2.0181,-.002,0;3.0256,-.0107,0;4.5588,.8573,0;5.0676,1.7182,0;-.5,-.0007,0;.2598,-1.3049,0;.259,1.3102,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;4.782,-1.3434,0;5.5564,-.0385,0;4.6371,1.9726,0;5.498,1.4638,0;5.322,2.1486,0;

Duplicates ChEBI183848

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183848.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183848.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183848.sdf

Formula	C₁₇H₁₂
MW	216.28
InChIKey	KBSPJIWZDWBDGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
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	5.66
logP	4.8924
PSA	0
MR	75.112
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.18692
PM7_Total_Energy_ev	-2249.81066
PM7_Electronic_Energy_ev	-15270.89471
PM7_Dipole_Debye	0.88665
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.929
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	238.71
PM7_COSMO_Volue_cubic_ang	266.39
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	7.929
PM7_Energy_Gap_ev	6.667
PM7_Global_Hardness_ev	3.3335
PM7_Global_Softness_ev	0.2999850007499625
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-0.833375
PM7_Electrophilicity_ev	3.1676346557672117
OPENEYE_Name	1-methylpyrene
SMILES	c1cc2ccc3ccc(c4c3c2c(c1)cc4)C
Canonical_SMILES	Cc1ccc2c3c1ccc1c3c(cc2)ccc1
InChI	1/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3
InChI_3D	1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3
AuxInfo	1/0/N:17,1,2,3,9,8,4,5,6,7,16,10,11,12,13,14,15/rA:29nCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;;d8;s2s4;d3s6;s5s8;s7;d10s11;d12s13s14;s9d13;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;/rC:;.5086,-.8712,0;.5086,.8769,0;2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;4.5376,-.9072,0;5.0564,-.0322,0;1.5086,-.8706,0;1.5203,.8769,0;3.5211,-.8927,0;3.5443,.8642,0;2.0181,-.002,0;3.0256,-.0107,0;4.5588,.8573,0;5.0676,1.7182,0;-.5,-.0007,0;.2598,-1.3049,0;.259,1.3102,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;4.782,-1.3434,0;5.5564,-.0385,0;4.6371,1.9726,0;5.498,1.4638,0;5.322,2.1486,0;
Duplicates	ChEBI183848
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183848.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183848.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183848.sdf