CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33153 (10514)

Formula C₃₀H₁₈

MW 378.47

InChIKey ZADYHNRFHQXTOH-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 142.43066

PM7_Total_Energy_ev -3925.86679

PM7_Electronic_Energy_ev -36984.49202

PM7_Dipole_Debye 0.21682

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.175

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 347.54

PM7_COSMO_Volue_cubic_ang 456.99

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 8.175

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 3.033270759779692

OPENEYE_Name heptacyclo[16.12.0.0^{2,15}.0^{3,12}.0^{4,9}.0^{21,30}.0^{24,29}]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaene

SMILES c1ccc2c(c1)ccc3c2c4c(cc3)ccc5c4c6c(ccc7c6cccc7)cc5

Canonical_SMILES c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2c2c(cc1)ccc1c2cccc1

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

InChI_3D 1S/C30H18/c1-3-7-25-19(5-1)9-11-21-13-15-23-17-18-24-16-14-22-12-10-20-6-2-4-8-26(20)28(22)30(24)29(23)27(21)25/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;d10;;;d13;d14;;d17;d5s9;d6s10;s11s13;s12s14;s15s17;s16s18;d7s19;d8s20;d21s25;d22s26;d23s27;d24s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;.662,-.5716,0;-1.0039,-.6041,0;.6688,-1.7731,0;1.0188,-.5687,0;-.3743,.0179,0;-.982,-1.7666,0;-.3663,-2.3735,0;2.0843,-2.2438,0;-2.4385,.0108,0;2.1007,-3.4177,0;-3.4691,-.5868,0;1.0207,-5.4324,0;-4.4123,-2.5145,0;-.0565,-6.0438,0;-4.4111,-3.7091,0;-2.1018,-6.0717,0;-3.1331,-5.4864,0;1.0358,-1.733,0;-1.4028,-.5815,0;1.0038,-4.2471,0;-3.4707,-1.7846,0;-1.082,-5.4641,0;-3.1421,-4.3031,0;.0511,-2.2759,0;-1.4017,-1.7785,0;-.0206,-3.6729,0;-2.4359,-2.3822,0;-1.0309,-4.2714,0;-2.3418,-3.7035,0;-.0081,.4999,0;1.0935,-.319,0;-1.4415,-.3621,0;1.1028,-2.0214,0;1.4481,-.3124,0;-.3769,.5179,0;-1.4041,-2.0346,0;-.3653,-2.8735,0;2.5064,-1.9758,0;-2.44,.5108,0;2.5499,-3.6373,0;-3.9022,-.3369,0;1.4546,-5.6809,0;-4.8614,-2.2947,0;-.0561,-6.5438,0;-4.8329,-3.9777,0;-2.0965,-6.5717,0;-3.5642,-5.7396,0;

Duplicates ChEBI33153

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33153.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33153.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33153.sdf

Formula	C₃₀H₁₈
MW	378.47
InChIKey	ZADYHNRFHQXTOH-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	142.43066
PM7_Total_Energy_ev	-3925.86679
PM7_Electronic_Energy_ev	-36984.49202
PM7_Dipole_Debye	0.21682
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.175
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	347.54
PM7_COSMO_Volue_cubic_ang	456.99
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	8.175
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	3.033270759779692
OPENEYE_Name	heptacyclo[16.12.0.0^{2,15}.0^{3,12}.0^{4,9}.0^{21,30}.0^{24,29}]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaene
SMILES	c1ccc2c(c1)ccc3c2c4c(cc3)ccc5c4c6c(ccc7c6cccc7)cc5
Canonical_SMILES	c1ccc2c(c1)ccc1c2c2c(cc1)ccc1c2c2c(cc1)ccc1c2cccc1
InChI	1/C30H18/c1-3-7-25-19(5-1)9-11-21-13-15-23-17-18-24-16-14-22-12-10-20-6-2-4-8-26(20)28(22)30(24)29(23)27(21)25/h1-18H
InChI_3D	1S/C30H18/c1-3-7-25-19(5-1)9-11-21-13-15-23-17-18-24-16-14-22-12-10-20-6-2-4-8-26(20)28(22)30(24)29(23)27(21)25/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;d10;;;d13;d14;;d17;d5s9;d6s10;s11s13;s12s14;s15s17;s16s18;d7s19;d8s20;d21s25;d22s26;d23s27;d24s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;.662,-.5716,0;-1.0039,-.6041,0;.6688,-1.7731,0;1.0188,-.5687,0;-.3743,.0179,0;-.982,-1.7666,0;-.3663,-2.3735,0;2.0843,-2.2438,0;-2.4385,.0108,0;2.1007,-3.4177,0;-3.4691,-.5868,0;1.0207,-5.4324,0;-4.4123,-2.5145,0;-.0565,-6.0438,0;-4.4111,-3.7091,0;-2.1018,-6.0717,0;-3.1331,-5.4864,0;1.0358,-1.733,0;-1.4028,-.5815,0;1.0038,-4.2471,0;-3.4707,-1.7846,0;-1.082,-5.4641,0;-3.1421,-4.3031,0;.0511,-2.2759,0;-1.4017,-1.7785,0;-.0206,-3.6729,0;-2.4359,-2.3822,0;-1.0309,-4.2714,0;-2.3418,-3.7035,0;-.0081,.4999,0;1.0935,-.319,0;-1.4415,-.3621,0;1.1028,-2.0214,0;1.4481,-.3124,0;-.3769,.5179,0;-1.4041,-2.0346,0;-.3653,-2.8735,0;2.5064,-1.9758,0;-2.44,.5108,0;2.5499,-3.6373,0;-3.9022,-.3369,0;1.4546,-5.6809,0;-4.8614,-2.2947,0;-.0561,-6.5438,0;-4.8329,-3.9777,0;-2.0965,-6.5717,0;-3.5642,-5.7396,0;
Duplicates	ChEBI33153
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33153.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33153.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33153.sdf