CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33170 (10526)

Formula C₃₈H₂₂

MW 478.59

InChIKey UIFXPOUSHBMMEG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 9

Number_Bonds 68

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 12.49

logP 10.9122

PSA 0

MR 166.49

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.91759

PM7_Total_Energy_ev -4960.97372

PM7_Electronic_Energy_ev -44547.74523

PM7_Dipole_Debye 0.00118

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -6.973

PM7_LUMO_Energy_ev -2.641

PM7_COSMO_Area_square_ang 486.15

PM7_COSMO_Volue_cubic_ang 567.26

PM7_Electron_Affinity_ev 2.641

PM7_Ionization_Energy_ev 6.973

PM7_Energy_Gap_ev 4.332

PM7_Global_Hardness_ev 2.166

PM7_Global_Softness_ev 0.4616805170821791

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -0.5415

PM7_Electrophilicity_ev 5.334083333333333

OPENEYE_Name nonacyclo[20.16.0.0^{3,20}.0^{5,18}.0^{7,16}.0^{9,14}.0^{24,37}.0^{26,35}.0^{28,33}]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene

SMILES c1ccc2cc3cc4cc5cc6cc7cc8cc9ccccc9cc8cc7cc6cc5cc4cc3cc2c1

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

InChI 1/C38H22/c1-2-6-24-10-28-14-32-18-36-22-38-20-34-16-30-12-26-8-4-3-7-25(26)11-29(30)15-33(34)19-37(38)21-35(36)17-31(32)13-27(28)9-23(24)5-1/h1-22H

InChI_3D 1S/C38H22/c1-2-6-24-10-28-14-32-18-36-22-38-20-34-16-30-12-26-8-4-3-7-25(26)11-29(30)15-33(34)19-37(38)21-35(36)17-31(32)13-27(28)9-23(24)5-1/h1-22H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38/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)(31,32,33,34)(35,36,37,38)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;;;;;;;;;;;;;;;d5s9;d6s10s23;s7d11;s8d12s25;d9s13;d10s14s27;s11d15;s12d16s29;d13s17;d14s18s31;s15d19;s16d20s33;d17s21;d18s22s35;s19d21;s20d22s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;.0015,1.0061,0;15.6862,.2069,0;15.66,1.2231,0;.8693,-.5021,0;.8671,1.5081,0;14.8208,-.3185,0;14.7733,1.7042,0;2.608,-.4947,0;2.6011,1.5142,0;13.0697,-.3568,0;13.03,1.6635,0;4.3507,-.4884,0;4.3369,1.5273,0;11.3256,-.392,0;11.2866,1.6266,0;6.0944,-.4704,0;6.0753,1.5437,0;9.5779,-.4202,0;9.5484,1.5931,0;7.8386,-.4461,0;7.8112,1.5656,0;1.7381,.005,0;1.7372,1.0106,0;13.9348,.1672,0;13.9136,1.1796,0;3.4761,.0101,0;3.4717,1.019,0;12.1866,.1316,0;12.1692,1.1429,0;5.2192,.0253,0;5.2121,1.0335,0;10.4435,.0962,0;10.4265,1.1065,0;6.9624,.0456,0;6.9512,1.0525,0;8.7003,.0709,0;8.6882,1.0786,0;-.4332,-.2496,0;-.4316,1.256,0;16.1251,-.0327,0;16.0863,1.4843,0;.8704,-1.0021,0;.8656,2.0081,0;14.8318,-.8184,0;14.7606,2.204,0;2.6093,-.9947,0;2.5984,2.0142,0;13.0796,-.8567,0;13.0193,2.1634,0;4.3547,-.9884,0;4.3325,2.0273,0;11.3358,-.8919,0;11.276,2.1265,0;6.0997,-.9704,0;6.0696,2.0437,0;9.5848,-.9202,0;9.5401,2.093,0;7.8459,-.946,0;7.8034,2.0655,0;

Duplicates ChEBI33170

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33170.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33170.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33170.sdf

Formula	C₃₈H₂₂
MW	478.59
InChIKey	UIFXPOUSHBMMEG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	9
Number_Bonds	68
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	12.49
logP	10.9122
PSA	0
MR	166.49
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.91759
PM7_Total_Energy_ev	-4960.97372
PM7_Electronic_Energy_ev	-44547.74523
PM7_Dipole_Debye	0.00118
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-6.973
PM7_LUMO_Energy_ev	-2.641
PM7_COSMO_Area_square_ang	486.15
PM7_COSMO_Volue_cubic_ang	567.26
PM7_Electron_Affinity_ev	2.641
PM7_Ionization_Energy_ev	6.973
PM7_Energy_Gap_ev	4.332
PM7_Global_Hardness_ev	2.166
PM7_Global_Softness_ev	0.4616805170821791
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-0.5415
PM7_Electrophilicity_ev	5.334083333333333
OPENEYE_Name	nonacyclo[20.16.0.0^{3,20}.0^{5,18}.0^{7,16}.0^{9,14}.0^{24,37}.0^{26,35}.0^{28,33}]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene
SMILES	c1ccc2cc3cc4cc5cc6cc7cc8cc9ccccc9cc8cc7cc6cc5cc4cc3cc2c1
Canonical_SMILES	c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cccc1
InChI	1/C38H22/c1-2-6-24-10-28-14-32-18-36-22-38-20-34-16-30-12-26-8-4-3-7-25(26)11-29(30)15-33(34)19-37(38)21-35(36)17-31(32)13-27(28)9-23(24)5-1/h1-22H
InChI_3D	1S/C38H22/c1-2-6-24-10-28-14-32-18-36-22-38-20-34-16-30-12-26-8-4-3-7-25(26)11-29(30)15-33(34)19-37(38)21-35(36)17-31(32)13-27(28)9-23(24)5-1/h1-22H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38/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)(31,32,33,34)(35,36,37,38)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;;;;;;;;;;;;;;;d5s9;d6s10s23;s7d11;s8d12s25;d9s13;d10s14s27;s11d15;s12d16s29;d13s17;d14s18s31;s15d19;s16d20s33;d17s21;d18s22s35;s19d21;s20d22s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;.0015,1.0061,0;15.6862,.2069,0;15.66,1.2231,0;.8693,-.5021,0;.8671,1.5081,0;14.8208,-.3185,0;14.7733,1.7042,0;2.608,-.4947,0;2.6011,1.5142,0;13.0697,-.3568,0;13.03,1.6635,0;4.3507,-.4884,0;4.3369,1.5273,0;11.3256,-.392,0;11.2866,1.6266,0;6.0944,-.4704,0;6.0753,1.5437,0;9.5779,-.4202,0;9.5484,1.5931,0;7.8386,-.4461,0;7.8112,1.5656,0;1.7381,.005,0;1.7372,1.0106,0;13.9348,.1672,0;13.9136,1.1796,0;3.4761,.0101,0;3.4717,1.019,0;12.1866,.1316,0;12.1692,1.1429,0;5.2192,.0253,0;5.2121,1.0335,0;10.4435,.0962,0;10.4265,1.1065,0;6.9624,.0456,0;6.9512,1.0525,0;8.7003,.0709,0;8.6882,1.0786,0;-.4332,-.2496,0;-.4316,1.256,0;16.1251,-.0327,0;16.0863,1.4843,0;.8704,-1.0021,0;.8656,2.0081,0;14.8318,-.8184,0;14.7606,2.204,0;2.6093,-.9947,0;2.5984,2.0142,0;13.0796,-.8567,0;13.0193,2.1634,0;4.3547,-.9884,0;4.3325,2.0273,0;11.3358,-.8919,0;11.276,2.1265,0;6.0997,-.9704,0;6.0696,2.0437,0;9.5848,-.9202,0;9.5401,2.093,0;7.8459,-.946,0;7.8034,2.0655,0;
Duplicates	ChEBI33170
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33170.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33170.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33170.sdf