CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33155 (10516)

Formula C₃₀H₁₈

MW 378.47

InChIKey ACJRMEVDTSKFDP-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 148.67108

PM7_Total_Energy_ev -3925.96254

PM7_Electronic_Energy_ev -32750.12841

PM7_Dipole_Debye 0.10373

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -7.823

PM7_LUMO_Energy_ev -1.706

PM7_COSMO_Area_square_ang 392.73

PM7_COSMO_Volue_cubic_ang 451.88

PM7_Electron_Affinity_ev 1.706

PM7_Ionization_Energy_ev 7.823

PM7_Energy_Gap_ev 6.117

PM7_Global_Hardness_ev 3.0585

PM7_Global_Softness_ev 0.3269576589831617

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -0.764625

PM7_Electrophilicity_ev 3.7110446705901587

OPENEYE_Name heptaphene

SMILES c1ccc2cc3cc4c(ccc5c4cc6cc7ccccc7cc6c5)cc3cc2c1

Canonical_SMILES c1ccc2c(c1)cc1c(c2)cc2c(c1)c1cc3cc4ccccc4cc3cc1cc2

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

InChI_3D 1S/C30H18/c1-3-7-21-13-27-17-29-23(15-25(27)11-19(21)5-1)9-10-24-16-26-12-20-6-2-4-8-22(20)14-28(26)18-30(24)29/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;d2;s1;s2;s3;s4;;d9;;;;;;;;;d5s11;d6s12;d7s13s19;d8s14s20;s9d15;s10d16;d11s15;d12s16;d13s17s25;d14s18s26;d17s23;d18s24s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;9.5215,5.6127,0;.0013,1.009,0;8.6322,6.1055,0;.8716,-.5035,0;9.5354,4.6002,0;.8694,1.5122,0;7.7679,5.5853,0;6.1109,-.4716,0;6.9819,.0408,0;2.6149,-.496,0;8.6804,3.0818,0;2.6081,1.5185,0;6.9247,4.0617,0;4.3624,-.4896,0;7.8307,1.5627,0;4.3486,1.5315,0;6.0798,2.5479,0;1.7427,.0052,0;8.6674,4.0828,0;1.7418,1.0134,0;7.784,4.578,0;5.2333,.0254,0;6.9667,1.0526,0;3.4855,.0102,0;7.8176,2.5683,0;3.4811,1.0218,0;6.9401,3.0609,0;5.2262,1.0363,0;6.0916,1.548,0;-.4332,-.2497,0;9.9505,5.8694,0;-.4318,1.2589,0;8.6233,6.6054,0;.8728,-1.0035,0;9.9718,4.3562,0;.8679,2.0122,0;7.3307,5.8279,0;6.115,-.9716,0;7.4178,-.2042,0;2.6162,-.996,0;9.1167,2.8375,0;2.6055,2.0185,0;6.4876,4.3046,0;4.3664,-.9896,0;8.2665,1.3176,0;4.3442,2.0315,0;5.6436,2.7923,0;

Duplicates ChEBI33155

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33155.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33155.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33155.sdf

Formula	C₃₀H₁₈
MW	378.47
InChIKey	ACJRMEVDTSKFDP-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	148.67108
PM7_Total_Energy_ev	-3925.96254
PM7_Electronic_Energy_ev	-32750.12841
PM7_Dipole_Debye	0.10373
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-7.823
PM7_LUMO_Energy_ev	-1.706
PM7_COSMO_Area_square_ang	392.73
PM7_COSMO_Volue_cubic_ang	451.88
PM7_Electron_Affinity_ev	1.706
PM7_Ionization_Energy_ev	7.823
PM7_Energy_Gap_ev	6.117
PM7_Global_Hardness_ev	3.0585
PM7_Global_Softness_ev	0.3269576589831617
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-0.764625
PM7_Electrophilicity_ev	3.7110446705901587
OPENEYE_Name	heptaphene
SMILES	c1ccc2cc3cc4c(ccc5c4cc6cc7ccccc7cc6c5)cc3cc2c1
Canonical_SMILES	c1ccc2c(c1)cc1c(c2)cc2c(c1)c1cc3cc4ccccc4cc3cc1cc2
InChI	1/C30H18/c1-3-7-21-13-27-17-29-23(15-25(27)11-19(21)5-1)9-10-24-16-26-12-20-6-2-4-8-22(20)14-28(26)18-30(24)29/h1-18H
InChI_3D	1S/C30H18/c1-3-7-21-13-27-17-29-23(15-25(27)11-19(21)5-1)9-10-24-16-26-12-20-6-2-4-8-22(20)14-28(26)18-30(24)29/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;d2;s1;s2;s3;s4;;d9;;;;;;;;;d5s11;d6s12;d7s13s19;d8s14s20;s9d15;s10d16;d11s15;d12s16;d13s17s25;d14s18s26;d17s23;d18s24s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;9.5215,5.6127,0;.0013,1.009,0;8.6322,6.1055,0;.8716,-.5035,0;9.5354,4.6002,0;.8694,1.5122,0;7.7679,5.5853,0;6.1109,-.4716,0;6.9819,.0408,0;2.6149,-.496,0;8.6804,3.0818,0;2.6081,1.5185,0;6.9247,4.0617,0;4.3624,-.4896,0;7.8307,1.5627,0;4.3486,1.5315,0;6.0798,2.5479,0;1.7427,.0052,0;8.6674,4.0828,0;1.7418,1.0134,0;7.784,4.578,0;5.2333,.0254,0;6.9667,1.0526,0;3.4855,.0102,0;7.8176,2.5683,0;3.4811,1.0218,0;6.9401,3.0609,0;5.2262,1.0363,0;6.0916,1.548,0;-.4332,-.2497,0;9.9505,5.8694,0;-.4318,1.2589,0;8.6233,6.6054,0;.8728,-1.0035,0;9.9718,4.3562,0;.8679,2.0122,0;7.3307,5.8279,0;6.115,-.9716,0;7.4178,-.2042,0;2.6162,-.996,0;9.1167,2.8375,0;2.6055,2.0185,0;6.4876,4.3046,0;4.3664,-.9896,0;8.2665,1.3176,0;4.3442,2.0315,0;5.6436,2.7923,0;
Duplicates	ChEBI33155
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33155.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33155.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33155.sdf