CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33156 (10517)

Formula C₃₀H₁₈

MW 378.47

InChIKey KDEZIUOWTXJEJK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 7

Number_Bonds 54

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 9.94

logP 8.6058

PSA 0

MR 131.478

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.7999

PM7_Total_Energy_ev -3925.23867

PM7_Electronic_Energy_ev -32264.83853

PM7_Dipole_Debye 0.00128

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -7.144

PM7_LUMO_Energy_ev -2.423

PM7_COSMO_Area_square_ang 394.68

PM7_COSMO_Volue_cubic_ang 451.84

PM7_Electron_Affinity_ev 2.423

PM7_Ionization_Energy_ev 7.144

PM7_Energy_Gap_ev 4.721

PM7_Global_Hardness_ev 2.3605

PM7_Global_Softness_ev 0.4236390595212879

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -0.590125

PM7_Electrophilicity_ev 4.846827420038127

OPENEYE_Name heptacene

SMILES c1ccc2cc3cc4cc5cc6cc7ccccc7cc6cc5cc4cc3cc2c1

Canonical_SMILES c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cccc1

InChI 1/C30H18/c1-2-6-20-10-24-14-28-18-30-16-26-12-22-8-4-3-7-21(22)11-25(26)15-29(30)17-27(28)13-23(24)9-19(20)5-1/h1-18H

InChI_3D 1S/C30H18/c1-2-6-20-10-24-14-28-18-30-16-26-12-22-8-4-3-7-21(22)11-25(26)15-29(30)17-27(28)13-23(24)9-19(20)5-1/h1-18H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30/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)(27,28,29,30)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;;;;;;;;;;;d5s9;d6s10s19;s7d11;s8d12s21;d9s13;d10s14s23;s11d15;s12d16s25;d13s17;d14s18s27;s15d17;s16d18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;.0014,1.0062,0;12.1904,.1288,0;12.1684,1.1429,0;.8692,-.5021,0;.867,1.508,0;11.3248,-.3919,0;11.2858,1.6265,0;2.6078,-.4947,0;2.6009,1.5142,0;9.5772,-.4201,0;9.5477,1.593,0;4.3504,-.4882,0;4.3365,1.5273,0;7.838,-.446,0;7.8107,1.5657,0;6.094,-.4704,0;6.0749,1.5437,0;1.738,.0051,0;1.737,1.0106,0;10.4428,.0963,0;10.4258,1.1066,0;3.4758,.0101,0;3.4714,1.0189,0;8.6997,.0709,0;8.6876,1.0787,0;5.2188,.0253,0;5.2117,1.0334,0;6.9619,.0456,0;6.9507,1.0525,0;-.4332,-.2496,0;-.4317,1.2561,0;12.6283,-.1126,0;12.5958,1.4024,0;.8703,-1.0021,0;.8655,2.008,0;11.3338,-.8918,0;11.2752,2.1264,0;2.6091,-.9947,0;2.5983,2.0142,0;9.5841,-.9201,0;9.5394,2.0929,0;4.3544,-.9882,0;4.3321,2.0273,0;7.8452,-.9459,0;7.8029,2.0656,0;6.0993,-.9704,0;6.0692,2.0437,0;

Duplicates ChEBI33156

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33156.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33156.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33156.sdf

Formula	C₃₀H₁₈
MW	378.47
InChIKey	KDEZIUOWTXJEJK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	7
Number_Bonds	54
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	9.94
logP	8.6058
PSA	0
MR	131.478
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.7999
PM7_Total_Energy_ev	-3925.23867
PM7_Electronic_Energy_ev	-32264.83853
PM7_Dipole_Debye	0.00128
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-7.144
PM7_LUMO_Energy_ev	-2.423
PM7_COSMO_Area_square_ang	394.68
PM7_COSMO_Volue_cubic_ang	451.84
PM7_Electron_Affinity_ev	2.423
PM7_Ionization_Energy_ev	7.144
PM7_Energy_Gap_ev	4.721
PM7_Global_Hardness_ev	2.3605
PM7_Global_Softness_ev	0.4236390595212879
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-0.590125
PM7_Electrophilicity_ev	4.846827420038127
OPENEYE_Name	heptacene
SMILES	c1ccc2cc3cc4cc5cc6cc7ccccc7cc6cc5cc4cc3cc2c1
Canonical_SMILES	c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cccc1
InChI	1/C30H18/c1-2-6-20-10-24-14-28-18-30-16-26-12-22-8-4-3-7-21(22)11-25(26)15-29(30)17-27(28)13-23(24)9-19(20)5-1/h1-18H
InChI_3D	1S/C30H18/c1-2-6-20-10-24-14-28-18-30-16-26-12-22-8-4-3-7-21(22)11-25(26)15-29(30)17-27(28)13-23(24)9-19(20)5-1/h1-18H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30/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)(27,28,29,30)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;;;;;;;;;;;d5s9;d6s10s19;s7d11;s8d12s21;d9s13;d10s14s23;s11d15;s12d16s25;d13s17;d14s18s27;s15d17;s16d18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;.0014,1.0062,0;12.1904,.1288,0;12.1684,1.1429,0;.8692,-.5021,0;.867,1.508,0;11.3248,-.3919,0;11.2858,1.6265,0;2.6078,-.4947,0;2.6009,1.5142,0;9.5772,-.4201,0;9.5477,1.593,0;4.3504,-.4882,0;4.3365,1.5273,0;7.838,-.446,0;7.8107,1.5657,0;6.094,-.4704,0;6.0749,1.5437,0;1.738,.0051,0;1.737,1.0106,0;10.4428,.0963,0;10.4258,1.1066,0;3.4758,.0101,0;3.4714,1.0189,0;8.6997,.0709,0;8.6876,1.0787,0;5.2188,.0253,0;5.2117,1.0334,0;6.9619,.0456,0;6.9507,1.0525,0;-.4332,-.2496,0;-.4317,1.2561,0;12.6283,-.1126,0;12.5958,1.4024,0;.8703,-1.0021,0;.8655,2.008,0;11.3338,-.8918,0;11.2752,2.1264,0;2.6091,-.9947,0;2.5983,2.0142,0;9.5841,-.9201,0;9.5394,2.0929,0;4.3544,-.9882,0;4.3321,2.0273,0;7.8452,-.9459,0;7.8029,2.0656,0;6.0993,-.9704,0;6.0692,2.0437,0;
Duplicates	ChEBI33156
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33156.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33156.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33156.sdf