CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50074 (14298)

Formula C₃₀H₁₆

MW 376.46

InChIKey BIGSSBUECAXJBO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 8

Number_Bonds 53

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 9.6

logP 8.6346

PSA 0

MR 131.356

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.88094

PM7_Total_Energy_ev -3899.78923

PM7_Electronic_Energy_ev -34205.74939

PM7_Dipole_Debye 0.00048

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -7.411

PM7_LUMO_Energy_ev -2.043

PM7_COSMO_Area_square_ang 362.43

PM7_COSMO_Volue_cubic_ang 433.75

PM7_Electron_Affinity_ev 2.043

PM7_Ionization_Energy_ev 7.411

PM7_Energy_Gap_ev 5.368

PM7_Global_Hardness_ev 2.684

PM7_Global_Softness_ev 0.37257824143070045

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -0.671

PM7_Electrophilicity_ev 4.1625426602086435

OPENEYE_Name octacyclo[12.12.2.1^{2,6}.1^{15,19}.0^{11,27}.0^{24,28}.0^{10,30}.0^{23,29}]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene

SMILES c1cc2cccc3c2c(c1)c4ccc5c6cccc7c6c(ccc7)c8c5c4c3cc8

Canonical_SMILES c1cc2c3ccc4c5c3c(c3c2c(c1)ccc3)ccc5c1c2c4cccc2ccc1

InChI 1/C30H16/c1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20/h1-16H

InChI_3D 1S/C30H16/c1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20/h1-16H

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:46nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s2;s3;s4;;d13;;s15;s5s6;s7s8;d9;d10;d11;d12;s13s19;d15s20;s14s21;d16s22;d17s19s20;d18s21s22;d23s24;d25s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;1.7726,-3.0454,0;6.1146,3.5466,0;7.8858,.5379,0;.0018,-1.0231,0;.8887,-2.5405,0;6.9971,3.0492,0;7.874,1.5497,0;.8835,.5077,0;2.6447,-2.5358,0;5.2498,3.0344,0;7.017,.0273,0;2.6462,1.5295,0;3.5267,2.035,0;4.4026,-1.5257,0;5.2834,-1.0147,0;.8878,-1.5268,0;6.9985,2.041,0;1.7632,-.0024,0;2.6416,-1.5273,0;5.2587,2.0308,0;6.1421,.5232,0;2.6416,.5158,0;3.5212,-1.0194,0;4.3831,1.5188,0;5.2759,.0101,0;1.7636,-1.02,0;6.1353,1.5311,0;3.5202,-.0007,0;4.3955,.5096,0;-.433,.2501,0;1.7751,-3.5454,0;6.1092,4.0466,0;8.3212,.2921,0;-.4302,-1.2749,0;.4564,-2.7917,0;7.4286,3.3017,0;8.304,1.8049,0;.8845,1.0077,0;3.0787,-2.784,0;4.8143,3.2801,0;7.0209,-.4727,0;2.2141,1.781,0;3.532,2.535,0;4.4037,-2.0257,0;5.7176,-1.2627,0;

Duplicates ChEBI50074

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50074.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50074.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50074.sdf

Formula	C₃₀H₁₆
MW	376.46
InChIKey	BIGSSBUECAXJBO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	8
Number_Bonds	53
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	9.6
logP	8.6346
PSA	0
MR	131.356
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.88094
PM7_Total_Energy_ev	-3899.78923
PM7_Electronic_Energy_ev	-34205.74939
PM7_Dipole_Debye	0.00048
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-7.411
PM7_LUMO_Energy_ev	-2.043
PM7_COSMO_Area_square_ang	362.43
PM7_COSMO_Volue_cubic_ang	433.75
PM7_Electron_Affinity_ev	2.043
PM7_Ionization_Energy_ev	7.411
PM7_Energy_Gap_ev	5.368
PM7_Global_Hardness_ev	2.684
PM7_Global_Softness_ev	0.37257824143070045
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-0.671
PM7_Electrophilicity_ev	4.1625426602086435
OPENEYE_Name	octacyclo[12.12.2.1^{2,6}.1^{15,19}.0^{11,27}.0^{24,28}.0^{10,30}.0^{23,29}]triaconta-1(27),2,4,6(30),7,9,11,13,15,17,19(29),20,22,24(28),25-pentadecaene
SMILES	c1cc2cccc3c2c(c1)c4ccc5c6cccc7c6c(ccc7)c8c5c4c3cc8
Canonical_SMILES	c1cc2c3ccc4c5c3c(c3c2c(c1)ccc3)ccc5c1c2c4cccc2ccc1
InChI	1/C30H16/c1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20/h1-16H
InChI_3D	1S/C30H16/c1-5-17-6-2-10-20-24-15-16-26-22-12-4-8-18-7-3-11-21(28(18)22)25-14-13-23(29(24)30(25)26)19(9-1)27(17)20/h1-16H
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:46nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s2;s3;s4;;d13;;s15;s5s6;s7s8;d9;d10;d11;d12;s13s19;d15s20;s14s21;d16s22;d17s19s20;d18s21s22;d23s24;d25s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;1.7726,-3.0454,0;6.1146,3.5466,0;7.8858,.5379,0;.0018,-1.0231,0;.8887,-2.5405,0;6.9971,3.0492,0;7.874,1.5497,0;.8835,.5077,0;2.6447,-2.5358,0;5.2498,3.0344,0;7.017,.0273,0;2.6462,1.5295,0;3.5267,2.035,0;4.4026,-1.5257,0;5.2834,-1.0147,0;.8878,-1.5268,0;6.9985,2.041,0;1.7632,-.0024,0;2.6416,-1.5273,0;5.2587,2.0308,0;6.1421,.5232,0;2.6416,.5158,0;3.5212,-1.0194,0;4.3831,1.5188,0;5.2759,.0101,0;1.7636,-1.02,0;6.1353,1.5311,0;3.5202,-.0007,0;4.3955,.5096,0;-.433,.2501,0;1.7751,-3.5454,0;6.1092,4.0466,0;8.3212,.2921,0;-.4302,-1.2749,0;.4564,-2.7917,0;7.4286,3.3017,0;8.304,1.8049,0;.8845,1.0077,0;3.0787,-2.784,0;4.8143,3.2801,0;7.0209,-.4727,0;2.2141,1.781,0;3.532,2.535,0;4.4037,-2.0257,0;5.7176,-1.2627,0;
Duplicates	ChEBI50074
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50074.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50074.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50074.sdf