CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188689 (102993)

Formula C₃₀H₂₀

MW 380.49

InChIKey CPWZIBNNYXGKBU-AMCXGVDYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 55

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 10.85

logP 6.435

PSA 0

MR 120.57

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 226.57204

PM7_Total_Energy_ev -3949.04291

PM7_Electronic_Energy_ev -36382.17645

PM7_Dipole_Debye 0.00132

PM7_Point_Group C5h

PM7_HOMO_Energy_ev -7.422

PM7_LUMO_Energy_ev -1.345

PM7_COSMO_Area_square_ang 387

PM7_COSMO_Volue_cubic_ang 467.46

PM7_Electron_Affinity_ev 1.345

PM7_Ionization_Energy_ev 7.422

PM7_Energy_Gap_ev 6.077

PM7_Global_Hardness_ev 3.0385

PM7_Global_Softness_ev 0.3291097581043278

PM7_Chemical_Potential_ev -4.3835

PM7_Electronigativity_ev 4.3835

PM7_Back_Donation_Energy_ev -0.759625

PM7_Electrophilicity_ev 3.1619338900773406

OPENEYE_Name hexacyclo[16.2.2.2^{2,5}.2^{6,9}.2^{10,13}.2^{14,17}]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene

SMILES c1cc2=c3ccc(=c4ccc(=c5ccc(=c6ccc(=c1cc2)cc6)cc5)cc4)cc3

Canonical_SMILES c1cc2=c3ccc(=c4ccc(=c5ccc(=c6ccc(=c1cc2)cc6)cc5)cc4)cc3

InChI 1/C30H20/c1-2-22-4-3-21(1)23-5-7-25(8-6-23)27-13-15-29(16-14-27)30-19-17-28(18-20-30)26-11-9-24(22)10-12-26/h1-20H/b23-21-,24-22?,27-25?,28-26?,30-29?

InChI_3D 1S/C30H20/c1-2-22-4-3-21(1)23-5-7-25(8-6-23)27-13-15-29(16-14-27)30-19-17-28(18-20-30)26-11-9-24(22)10-12-26/h1-20H/b23-21-,24-22-,27-25-,28-26-,30-29-

AuxInfo 1/0/N:4,2,3,1,9,10,11,12,5,6,7,8,17,19,18,20,13,14,15,16,23,21,25,22,27,24,29,26,30,28/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20)(21,22,23,24,25,26,27,28,29,30)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;;;d9;d10;;;d13;d14;;d17;;d19;s1s2;s5s6d21;s3s4;s7s8;s9s10d23;s13s14d24;s11s12;s15s16;s17s19d27;s18s20d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;1.5,-.866,0;-.5,-.866,0;1,-1.7321,0;1,1.7321,0;-.5,4.3301,0;1.5,2.5981,0;0,3.4641,0;1.5,12.9904,0;0,13.8564,0;1,12.1244,0;-.5,14.7224,0;1,5.1962,0;-.5,7.7942,0;1.5,6.0622,0;0,6.9282,0;1.5,9.5263,0;1,8.6603,0;0,10.3923,0;-.5,11.2583,0;1,0,0;1.5,.866,0;0,-1.7321,0;1,3.4641,0;1,13.8564,0;1.5,4.3301,0;1.5,11.2583,0;1,6.9282,0;1,10.3923,0;1.5,7.7942,0;-.25,.433,0;2,-.866,0;-1,-.866,0;1.25,-2.1651,0;.5,1.7321,0;-.25,4.7631,0;2,2.5981,0;-.25,3.0311,0;2,12.9904,0;-.25,13.4234,0;.5,12.1244,0;-.25,15.1554,0;.5,5.1962,0;-.25,8.2272,0;2,6.0622,0;-.25,6.4952,0;2,9.5263,0;.5,8.6603,0;-.25,9.9593,0;-.25,11.6913,0;

Duplicates ChEBI188689

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188689.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188689.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188689.sdf

Formula	C₃₀H₂₀
MW	380.49
InChIKey	CPWZIBNNYXGKBU-AMCXGVDYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	55
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	10.85
logP	6.435
PSA	0
MR	120.57
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	226.57204
PM7_Total_Energy_ev	-3949.04291
PM7_Electronic_Energy_ev	-36382.17645
PM7_Dipole_Debye	0.00132
PM7_Point_Group	C5h
PM7_HOMO_Energy_ev	-7.422
PM7_LUMO_Energy_ev	-1.345
PM7_COSMO_Area_square_ang	387
PM7_COSMO_Volue_cubic_ang	467.46
PM7_Electron_Affinity_ev	1.345
PM7_Ionization_Energy_ev	7.422
PM7_Energy_Gap_ev	6.077
PM7_Global_Hardness_ev	3.0385
PM7_Global_Softness_ev	0.3291097581043278
PM7_Chemical_Potential_ev	-4.3835
PM7_Electronigativity_ev	4.3835
PM7_Back_Donation_Energy_ev	-0.759625
PM7_Electrophilicity_ev	3.1619338900773406
OPENEYE_Name	hexacyclo[16.2.2.2^{2,5}.2^{6,9}.2^{10,13}.2^{14,17}]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene
SMILES	c1cc2=c3ccc(=c4ccc(=c5ccc(=c6ccc(=c1cc2)cc6)cc5)cc4)cc3
Canonical_SMILES	c1cc2=c3ccc(=c4ccc(=c5ccc(=c6ccc(=c1cc2)cc6)cc5)cc4)cc3
InChI	1/C30H20/c1-2-22-4-3-21(1)23-5-7-25(8-6-23)27-13-15-29(16-14-27)30-19-17-28(18-20-30)26-11-9-24(22)10-12-26/h1-20H/b23-21-,24-22?,27-25?,28-26?,30-29?
InChI_3D	1S/C30H20/c1-2-22-4-3-21(1)23-5-7-25(8-6-23)27-13-15-29(16-14-27)30-19-17-28(18-20-30)26-11-9-24(22)10-12-26/h1-20H/b23-21-,24-22-,27-25-,28-26-,30-29-
AuxInfo	1/0/N:4,2,3,1,9,10,11,12,5,6,7,8,17,19,18,20,13,14,15,16,23,21,25,22,27,24,29,26,30,28/E:(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20)(21,22,23,24,25,26,27,28,29,30)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;;;d9;d10;;;d13;d14;;d17;;d19;s1s2;s5s6d21;s3s4;s7s8;s9s10d23;s13s14d24;s11s12;s15s16;s17s19d27;s18s20d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;1.5,-.866,0;-.5,-.866,0;1,-1.7321,0;1,1.7321,0;-.5,4.3301,0;1.5,2.5981,0;0,3.4641,0;1.5,12.9904,0;0,13.8564,0;1,12.1244,0;-.5,14.7224,0;1,5.1962,0;-.5,7.7942,0;1.5,6.0622,0;0,6.9282,0;1.5,9.5263,0;1,8.6603,0;0,10.3923,0;-.5,11.2583,0;1,0,0;1.5,.866,0;0,-1.7321,0;1,3.4641,0;1,13.8564,0;1.5,4.3301,0;1.5,11.2583,0;1,6.9282,0;1,10.3923,0;1.5,7.7942,0;-.25,.433,0;2,-.866,0;-1,-.866,0;1.25,-2.1651,0;.5,1.7321,0;-.25,4.7631,0;2,2.5981,0;-.25,3.0311,0;2,12.9904,0;-.25,13.4234,0;.5,12.1244,0;-.25,15.1554,0;.5,5.1962,0;-.25,8.2272,0;2,6.0622,0;-.25,6.4952,0;2,9.5263,0;.5,8.6603,0;-.25,9.9593,0;-.25,11.6913,0;
Duplicates	ChEBI188689
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188689.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188689.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188689.sdf