CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34342 (10877)

Formula C₂₁H₁₆

MW 268.36

InChIKey PPQNQXQZIWHJRB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 41

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 6.53

logP 5.5532

PSA 0

MR 91.744

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.5357

PM7_Total_Energy_ev -2794.81746

PM7_Electronic_Energy_ev -21093.47682

PM7_Dipole_Debye 1.59747

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.882

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 291.92

PM7_COSMO_Volue_cubic_ang 325.08

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 7.882

PM7_Energy_Gap_ev 6.786

PM7_Global_Hardness_ev 3.393

PM7_Global_Softness_ev 0.29472443265546716

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -0.84825

PM7_Electrophilicity_ev 2.9695138520483346

OPENEYE_Name 3-methyl-1,2-dihydrobenzo[j]aceanthrylene

SMILES c1ccc2c(c1)ccc3c2cc4ccc(c5c4c3CC5)C

Canonical_SMILES Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1

InChI 1/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3

InChI_3D 1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3

AuxInfo 1/0/N:21,1,2,3,4,8,7,5,6,20,19,9,18,10,11,17,12,13,16,14,15/rA:37nCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;s7d9;d4s10;s6;s9s12d13;s11;s13d15;s15;s8d17;s16;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s21;/rC:;.8779,-.4982,0;-.0036,1.0053,0;1.7413,.0095,0;.8567,2.5232,0;1.7316,3.0289,0;5.2375,1.0061,0;6.12,1.5183,0;3.4898,1.0092,0;.8634,1.51,0;4.3629,1.5198,0;1.7354,1.0095,0;2.6053,2.5252,0;2.6047,1.5145,0;4.3595,2.5296,0;3.4802,3.0371,0;5.2411,3.0355,0;6.117,2.5308,0;3.4766,4.0542,0;5.2411,4.0542,0;7.6309,3.4087,0;-.4316,-.2524,0;.8817,-.9982,0;-.4375,1.2538,0;2.176,-.2375,0;.4228,2.7717,0;1.7313,3.5289,0;5.2362,.5061,0;6.5537,1.2694,0;3.4924,.5092,0;2.9766,4.053,0;3.476,4.5542,0;5.2411,4.5542,0;5.7411,4.0542,0;7.38,3.8412,0;7.8817,2.9762,0;8.0634,3.6595,0;

Duplicates ChEBI34342

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34342.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34342.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34342.sdf

Formula	C₂₁H₁₆
MW	268.36
InChIKey	PPQNQXQZIWHJRB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	41
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	6.53
logP	5.5532
PSA	0
MR	91.744
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.5357
PM7_Total_Energy_ev	-2794.81746
PM7_Electronic_Energy_ev	-21093.47682
PM7_Dipole_Debye	1.59747
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.882
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	291.92
PM7_COSMO_Volue_cubic_ang	325.08
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	7.882
PM7_Energy_Gap_ev	6.786
PM7_Global_Hardness_ev	3.393
PM7_Global_Softness_ev	0.29472443265546716
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-0.84825
PM7_Electrophilicity_ev	2.9695138520483346
OPENEYE_Name	3-methyl-1,2-dihydrobenzo[j]aceanthrylene
SMILES	c1ccc2c(c1)ccc3c2cc4ccc(c5c4c3CC5)C
Canonical_SMILES	Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1
InChI	1/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3
InChI_3D	1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3
AuxInfo	1/0/N:21,1,2,3,4,8,7,5,6,20,19,9,18,10,11,17,12,13,16,14,15/rA:37nCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;s7d9;d4s10;s6;s9s12d13;s11;s13d15;s15;s8d17;s16;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s21;/rC:;.8779,-.4982,0;-.0036,1.0053,0;1.7413,.0095,0;.8567,2.5232,0;1.7316,3.0289,0;5.2375,1.0061,0;6.12,1.5183,0;3.4898,1.0092,0;.8634,1.51,0;4.3629,1.5198,0;1.7354,1.0095,0;2.6053,2.5252,0;2.6047,1.5145,0;4.3595,2.5296,0;3.4802,3.0371,0;5.2411,3.0355,0;6.117,2.5308,0;3.4766,4.0542,0;5.2411,4.0542,0;7.6309,3.4087,0;-.4316,-.2524,0;.8817,-.9982,0;-.4375,1.2538,0;2.176,-.2375,0;.4228,2.7717,0;1.7313,3.5289,0;5.2362,.5061,0;6.5537,1.2694,0;3.4924,.5092,0;2.9766,4.053,0;3.476,4.5542,0;5.2411,4.5542,0;5.7411,4.0542,0;7.38,3.8412,0;7.8817,2.9762,0;8.0634,3.6595,0;
Duplicates	ChEBI34342
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34342.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34342.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34342.sdf