CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192315 (105949)

Formula C₂₆H₁₆N₂O₄

MW 420.42

InChIKey FKJFKIPTKQPIFB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 53

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 4.7404

PSA 99.86

MR 119.699

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.2059

PM7_Total_Energy_ev -4960.93773

PM7_Electronic_Energy_ev -41648.93518

PM7_Dipole_Debye 2.64215

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -1.829

PM7_COSMO_Area_square_ang 397.65

PM7_COSMO_Volue_cubic_ang 471.74

PM7_Electron_Affinity_ev 1.829

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -5.4745

PM7_Electronigativity_ev 5.4745

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 4.110567857632698

OPENEYE_Name 3-methyl-2-(3-methyl-1,4-dioxo-9~{H}-carbazol-2-yl)-9~{H}-carbazole-1,4-dione

SMILES c1ccc2c(c1)c3c([nH]2)C(=O)C(=C(C3=O)C)C4=C(C(=O)c5c6ccccc6[nH]c5C4=O)C

Canonical_SMILES CC1=C(C2=C(C)C(=O)c3c(C2=O)[nH]c2c3cccc2)C(=O)c2c(C1=O)c1ccccc1[nH]2

InChI 1/C26H16N2O4/c1-11-17(25(31)21-19(23(11)29)13-7-3-5-9-15(13)27-21)18-12(2)24(30)20-14-8-4-6-10-16(14)28-22(20)26(18)32/h3-10,27-28H,1-2H3

InChI_3D 1S/C26H16N2O4/c1-11-17(25(31)21-19(23(11)29)13-7-3-5-9-15(13)27-21)18-12(2)24(30)20-14-8-4-6-10-16(14)28-22(20)26(18)32/h3-10,27-28H,1-2H3

AuxInfo 1/0/N:25,26,1,2,3,4,5,6,7,8,23,24,9,10,13,14,21,22,11,12,15,16,17,18,19,20,27,28,29,30,31,32/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)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d7s9;d8s10;d11;d12;s11;s12;s15;s16;s19;s20s21;s17d21;s18d22;s23;s24;s13s15;s14s16;d17;d18;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s25;s26;s26;s26;s27;s28;/rC:.3065,-.9587,0;11.2952,1.2557,0;;11.6017,.297,0;1.2916,-1.175,0;10.3101,1.472,0;.6786,.7423,0;10.9231,-.4453,0;1.9631,-.4291,0;9.6386,.7261,0;2.9631,-.4326,0;8.6386,.7296,0;1.6566,.5296,0;9.9451,-.2326,0;3.2835,.528,0;8.3182,-.231,0;3.631,-1.1862,0;7.9707,1.4832,0;4.2719,.7349,0;7.3298,-.4379,0;4.9434,-.0258,0;6.6583,.3228,0;4.6229,-.9863,0;6.9788,1.2833,0;5.2851,-1.7356,0;6.3166,2.0326,0;2.4666,1.122,0;9.1351,-.825,0;3.3132,-2.1344,0;8.2885,2.4314,0;4.5871,1.6839,0;7.0147,-1.3869,0;-.0302,-1.3284,0;11.6319,1.6254,0;-.4884,.107,0;12.0901,.1901,0;1.4445,-1.651,0;10.1572,1.9481,0;.527,1.2188,0;11.0747,-.9217,0;5.6598,-1.4045,0;4.9105,-2.0667,0;5.6163,-2.1102,0;5.9419,1.7015,0;6.6912,2.3638,0;5.9855,2.4073,0;2.4659,1.622,0;9.1358,-1.325,0;

Duplicates ChEBI192315

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192315.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192315.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192315.sdf

Formula	C₂₆H₁₆N₂O₄
MW	420.42
InChIKey	FKJFKIPTKQPIFB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	53
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	4.7404
PSA	99.86
MR	119.699
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.2059
PM7_Total_Energy_ev	-4960.93773
PM7_Electronic_Energy_ev	-41648.93518
PM7_Dipole_Debye	2.64215
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-1.829
PM7_COSMO_Area_square_ang	397.65
PM7_COSMO_Volue_cubic_ang	471.74
PM7_Electron_Affinity_ev	1.829
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-5.4745
PM7_Electronigativity_ev	5.4745
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	4.110567857632698
OPENEYE_Name	3-methyl-2-(3-methyl-1,4-dioxo-9~{H}-carbazol-2-yl)-9~{H}-carbazole-1,4-dione
SMILES	c1ccc2c(c1)c3c([nH]2)C(=O)C(=C(C3=O)C)C4=C(C(=O)c5c6ccccc6[nH]c5C4=O)C
Canonical_SMILES	CC1=C(C2=C(C)C(=O)c3c(C2=O)[nH]c2c3cccc2)C(=O)c2c(C1=O)c1ccccc1[nH]2
InChI	1/C26H16N2O4/c1-11-17(25(31)21-19(23(11)29)13-7-3-5-9-15(13)27-21)18-12(2)24(30)20-14-8-4-6-10-16(14)28-22(20)26(18)32/h3-10,27-28H,1-2H3
InChI_3D	1S/C26H16N2O4/c1-11-17(25(31)21-19(23(11)29)13-7-3-5-9-15(13)27-21)18-12(2)24(30)20-14-8-4-6-10-16(14)28-22(20)26(18)32/h3-10,27-28H,1-2H3
AuxInfo	1/0/N:25,26,1,2,3,4,5,6,7,8,23,24,9,10,13,14,21,22,11,12,15,16,17,18,19,20,27,28,29,30,31,32/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)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d7s9;d8s10;d11;d12;s11;s12;s15;s16;s19;s20s21;s17d21;s18d22;s23;s24;s13s15;s14s16;d17;d18;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s25;s26;s26;s26;s27;s28;/rC:.3065,-.9587,0;11.2952,1.2557,0;;11.6017,.297,0;1.2916,-1.175,0;10.3101,1.472,0;.6786,.7423,0;10.9231,-.4453,0;1.9631,-.4291,0;9.6386,.7261,0;2.9631,-.4326,0;8.6386,.7296,0;1.6566,.5296,0;9.9451,-.2326,0;3.2835,.528,0;8.3182,-.231,0;3.631,-1.1862,0;7.9707,1.4832,0;4.2719,.7349,0;7.3298,-.4379,0;4.9434,-.0258,0;6.6583,.3228,0;4.6229,-.9863,0;6.9788,1.2833,0;5.2851,-1.7356,0;6.3166,2.0326,0;2.4666,1.122,0;9.1351,-.825,0;3.3132,-2.1344,0;8.2885,2.4314,0;4.5871,1.6839,0;7.0147,-1.3869,0;-.0302,-1.3284,0;11.6319,1.6254,0;-.4884,.107,0;12.0901,.1901,0;1.4445,-1.651,0;10.1572,1.9481,0;.527,1.2188,0;11.0747,-.9217,0;5.6598,-1.4045,0;4.9105,-2.0667,0;5.6163,-2.1102,0;5.9419,1.7015,0;6.6912,2.3638,0;5.9855,2.4073,0;2.4659,1.622,0;9.1358,-1.325,0;
Duplicates	ChEBI192315
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192315.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192315.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192315.sdf