CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188675 (102982)

Formula C₄₂H₂₈N₂O₂

MW 592.7

InChIKey AJUZMDXNORXGAG-MYFIFYGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 46

Number_Rings 9

Number_Bonds 82

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.83

logP 10.1232

PSA 58.2

MR 188.816

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.71691

PM7_Total_Energy_ev -6499.10104

PM7_Electronic_Energy_ev -74557.76369

PM7_Dipole_Debye 4.91417

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.107

PM7_LUMO_Energy_ev -1.48

PM7_COSMO_Area_square_ang 487.87

PM7_COSMO_Volue_cubic_ang 748.78

PM7_Electron_Affinity_ev 1.48

PM7_Ionization_Energy_ev 8.107

PM7_Energy_Gap_ev 6.627

PM7_Global_Hardness_ev 3.3135

PM7_Global_Softness_ev 0.3017956843217142

PM7_Chemical_Potential_ev -4.7935

PM7_Electronigativity_ev 4.7935

PM7_Back_Donation_Energy_ev -0.828375

PM7_Electrophilicity_ev 3.4672766334691416

OPENEYE_Name ~{N}1,~{N}3-bis(pyren-1-ylmethyl)benzene-1,3-dicarboxamide

SMILES c1cc2ccc3ccc(c4c3c2c(c1)cc4)CNC(=O)c5cccc(c5)C(=O)NCc6ccc7ccc8cccc9c8c7c6cc9

Canonical_SMILES O=C(c1cccc(c1)C(=O)NCc1ccc2c3c1ccc1c3c(cc2)ccc1)NCc1ccc2c3c1ccc1c3c(cc2)ccc1

InChI 1/C42H28N2O2/c45-41(43-23-33-16-14-29-12-10-25-4-1-6-27-18-20-35(33)39(29)37(25)27)31-8-3-9-32(22-31)42(46)44-24-34-17-15-30-13-11-26-5-2-7-28-19-21-36(34)40(30)38(26)28/h1-22H,23-24H2,(H,43,45)(H,44,46)/f/h43-44H

InChI_3D 1S/C42H28N2O2/c45-41(43-23-33-16-14-29-12-10-25-4-1-6-27-18-20-35(33)39(29)37(25)27)31-8-3-9-32(22-31)42(46)44-24-34-17-15-30-13-11-26-5-2-7-28-19-21-36(34)40(30)38(26)28/h1-22H,23-24H2,(H,43,45)(H,44,46)

AuxInfo 1/1/N:1,2,3,4,5,6,7,18,19,8,9,10,11,16,17,20,21,12,13,14,15,22,41,42,23,24,25,26,27,28,35,36,37,38,29,30,31,32,33,34,39,40,43,44,45,46/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)/gE:(1,2)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;s2;;;d8;d9;;;d12;d13;;;d3;s3;d16;d17;;s4s8;s5s9;d6s12;d7s13;s10s16;s11s17;s14;s15;d23s25;d24s26;d27s29s31;d28s30s32;s18d22;d19s22;s20d29;s21d30;s35;s36;s37;s38;s39s41;s40s42;d39;d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s41;s41;s42;s42;s43;s44;/rC:;13.6488,2.4858,0;5.6091,6.046,0;.5086,-.8712,0;14.1477,3.3625,0;.5086,.8769,0;12.6351,2.4863,0;2.006,-1.7518,0;14.1591,5.0996,0;3.0185,-1.7587,0;13.6576,5.9792,0;2.0262,1.7523,0;11.1169,3.3607,0;3.0421,1.7449,0;10.6141,4.2434,0;4.5376,-.9072,0;12.1593,6.8669,0;5.1041,5.1829,0;6.6143,6.0372,0;5.0564,-.0322,0;11.1421,6.8772,0;6.5992,4.3023,0;1.5086,-.8706,0;13.6459,4.2275,0;1.5203,.8769,0;12.128,3.3617,0;3.5211,-.8927,0;12.6563,5.98,0;3.5443,.8642,0;11.1244,5.1194,0;2.0181,-.002,0;12.6389,4.233,0;3.0256,-.0107,0;12.1414,5.1092,0;5.594,4.311,0;7.1144,5.1653,0;4.5588,.8573,0;10.6218,6.0008,0;5.0852,3.4502,0;8.1144,5.1566,0;5.0676,1.7182,0;9.6219,6.0095,0;5.5764,2.5791,0;8.6219,6.0182,0;4.0853,3.4603,0;8.6068,4.2862,0;-.5,-.0007,0;13.9,2.0535,0;5.3623,6.4808,0;.2598,-1.3049,0;14.6477,3.3646,0;.259,1.3102,0;12.3853,2.0532,0;1.7524,-2.1827,0;14.6591,5.0962,0;3.2665,-2.1928,0;13.9089,6.4115,0;1.7779,2.1863,0;10.8658,2.9283,0;3.2948,2.1763,0;10.1141,4.2459,0;4.782,-1.3434,0;12.4142,7.297,0;4.6041,5.1872,0;6.8668,6.4688,0;5.5564,-.0385,0;10.8969,7.313,0;6.8441,3.8664,0;4.6371,1.9726,0;5.498,1.4638,0;9.6175,5.5095,0;9.6262,6.5095,0;6.0764,2.574,0;8.3757,6.4534,0;

Duplicates ChEBI188675

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188675.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188675.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188675.sdf

Formula	C₄₂H₂₈N₂O₂
MW	592.7
InChIKey	AJUZMDXNORXGAG-MYFIFYGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	46
Number_Rings	9
Number_Bonds	82
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.83
logP	10.1232
PSA	58.2
MR	188.816
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.71691
PM7_Total_Energy_ev	-6499.10104
PM7_Electronic_Energy_ev	-74557.76369
PM7_Dipole_Debye	4.91417
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.107
PM7_LUMO_Energy_ev	-1.48
PM7_COSMO_Area_square_ang	487.87
PM7_COSMO_Volue_cubic_ang	748.78
PM7_Electron_Affinity_ev	1.48
PM7_Ionization_Energy_ev	8.107
PM7_Energy_Gap_ev	6.627
PM7_Global_Hardness_ev	3.3135
PM7_Global_Softness_ev	0.3017956843217142
PM7_Chemical_Potential_ev	-4.7935
PM7_Electronigativity_ev	4.7935
PM7_Back_Donation_Energy_ev	-0.828375
PM7_Electrophilicity_ev	3.4672766334691416
OPENEYE_Name	~{N}1,~{N}3-bis(pyren-1-ylmethyl)benzene-1,3-dicarboxamide
SMILES	c1cc2ccc3ccc(c4c3c2c(c1)cc4)CNC(=O)c5cccc(c5)C(=O)NCc6ccc7ccc8cccc9c8c7c6cc9
Canonical_SMILES	O=C(c1cccc(c1)C(=O)NCc1ccc2c3c1ccc1c3c(cc2)ccc1)NCc1ccc2c3c1ccc1c3c(cc2)ccc1
InChI	1/C42H28N2O2/c45-41(43-23-33-16-14-29-12-10-25-4-1-6-27-18-20-35(33)39(29)37(25)27)31-8-3-9-32(22-31)42(46)44-24-34-17-15-30-13-11-26-5-2-7-28-19-21-36(34)40(30)38(26)28/h1-22H,23-24H2,(H,43,45)(H,44,46)/f/h43-44H
InChI_3D	1S/C42H28N2O2/c45-41(43-23-33-16-14-29-12-10-25-4-1-6-27-18-20-35(33)39(29)37(25)27)31-8-3-9-32(22-31)42(46)44-24-34-17-15-30-13-11-26-5-2-7-28-19-21-36(34)40(30)38(26)28/h1-22H,23-24H2,(H,43,45)(H,44,46)
AuxInfo	1/1/N:1,2,3,4,5,6,7,18,19,8,9,10,11,16,17,20,21,12,13,14,15,22,41,42,23,24,25,26,27,28,35,36,37,38,29,30,31,32,33,34,39,40,43,44,45,46/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)/gE:(1,2)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;s2;;;d8;d9;;;d12;d13;;;d3;s3;d16;d17;;s4s8;s5s9;d6s12;d7s13;s10s16;s11s17;s14;s15;d23s25;d24s26;d27s29s31;d28s30s32;s18d22;d19s22;s20d29;s21d30;s35;s36;s37;s38;s39s41;s40s42;d39;d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s41;s41;s42;s42;s43;s44;/rC:;13.6488,2.4858,0;5.6091,6.046,0;.5086,-.8712,0;14.1477,3.3625,0;.5086,.8769,0;12.6351,2.4863,0;2.006,-1.7518,0;14.1591,5.0996,0;3.0185,-1.7587,0;13.6576,5.9792,0;2.0262,1.7523,0;11.1169,3.3607,0;3.0421,1.7449,0;10.6141,4.2434,0;4.5376,-.9072,0;12.1593,6.8669,0;5.1041,5.1829,0;6.6143,6.0372,0;5.0564,-.0322,0;11.1421,6.8772,0;6.5992,4.3023,0;1.5086,-.8706,0;13.6459,4.2275,0;1.5203,.8769,0;12.128,3.3617,0;3.5211,-.8927,0;12.6563,5.98,0;3.5443,.8642,0;11.1244,5.1194,0;2.0181,-.002,0;12.6389,4.233,0;3.0256,-.0107,0;12.1414,5.1092,0;5.594,4.311,0;7.1144,5.1653,0;4.5588,.8573,0;10.6218,6.0008,0;5.0852,3.4502,0;8.1144,5.1566,0;5.0676,1.7182,0;9.6219,6.0095,0;5.5764,2.5791,0;8.6219,6.0182,0;4.0853,3.4603,0;8.6068,4.2862,0;-.5,-.0007,0;13.9,2.0535,0;5.3623,6.4808,0;.2598,-1.3049,0;14.6477,3.3646,0;.259,1.3102,0;12.3853,2.0532,0;1.7524,-2.1827,0;14.6591,5.0962,0;3.2665,-2.1928,0;13.9089,6.4115,0;1.7779,2.1863,0;10.8658,2.9283,0;3.2948,2.1763,0;10.1141,4.2459,0;4.782,-1.3434,0;12.4142,7.297,0;4.6041,5.1872,0;6.8668,6.4688,0;5.5564,-.0385,0;10.8969,7.313,0;6.8441,3.8664,0;4.6371,1.9726,0;5.498,1.4638,0;9.6175,5.5095,0;9.6262,6.5095,0;6.0764,2.574,0;8.3757,6.4534,0;
Duplicates	ChEBI188675
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188675.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188675.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188675.sdf