CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186275 (100819)

Formula C₂₁H₁₅N₃O₂

MW 341.37

InChIKey SWAWYMIKGOHZMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.4965

PSA 68.96

MR 105.043

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.52422

PM7_Total_Energy_ev -3929.39599

PM7_Electronic_Energy_ev -31737.17434

PM7_Dipole_Debye 2.51641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.32

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 327.44

PM7_COSMO_Volue_cubic_ang 384.04

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 8.32

PM7_Energy_Gap_ev 7.104

PM7_Global_Hardness_ev 3.552

PM7_Global_Softness_ev 0.28153153153153154

PM7_Chemical_Potential_ev -4.768

PM7_Electronigativity_ev 4.768

PM7_Back_Donation_Energy_ev -0.888

PM7_Electrophilicity_ev 3.200144144144144

OPENEYE_Name 3,4-bis(1~{H}-indol-3-yl)-1-methyl-pyrrole-2,5-dione

SMILES c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)N(C3=O)C)c4c[nH]c5c4cccc5

Canonical_SMILES O=C1N(C)C(=O)C(=C1c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2

InChI 1/C21H15N3O2/c1-24-20(25)18(14-10-22-16-8-4-2-6-12(14)16)19(21(24)26)15-11-23-17-9-5-3-7-13(15)17/h2-11,22-23H,1H3

InChI_3D 1S/C21H15N3O2/c1-24-20(25)18(14-10-22-16-8-4-2-6-12(14)16)19(21(24)26)15-11-23-17-9-5-3-7-13(15)17/h2-11,22-23H,1H3

AuxInfo 1/0/N:21,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s17;s18;;s9s15;s10s16;s19s20s21;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s23;/rC:;7.3584,-3.031,0;0,1.0058,0;7.9498,-2.2174,0;.868,-.4978,0;6.3636,-2.9234,0;.868,1.5138,0;7.5463,-1.2962,0;3.2858,.5023,0;4.9959,-.6928,0;1.736,-.0012,0;5.9535,-2.0113,0;2.6938,-.3125,0;4.9957,-1.7,0;1.736,1.0058,0;6.5455,-1.1968,0;3.2345,-1.9769,0;4.1866,-2.2877,0;2.6478,-2.7866,0;4.1876,-3.2892,0;2.9201,-4.5489,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;1.6478,-2.7848,0;4.9967,-3.877,0;-.4327,-.2506,0;7.561,-3.4881,0;-.4337,1.2545,0;8.4469,-2.2713,0;.8677,-.9978,0;6.0698,-3.328,0;.868,2.0138,0;7.8403,-.8917,0;3.7858,.5023,0;4.5914,-.3988,0;2.445,-4.393,0;3.3952,-4.7048,0;2.7642,-5.024,0;2.8483,1.7924,0;6.1083,.0935,0;

Duplicates ChEBI186275

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186275.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186275.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186275.sdf

Formula	C₂₁H₁₅N₃O₂
MW	341.37
InChIKey	SWAWYMIKGOHZMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.4965
PSA	68.96
MR	105.043
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.52422
PM7_Total_Energy_ev	-3929.39599
PM7_Electronic_Energy_ev	-31737.17434
PM7_Dipole_Debye	2.51641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.32
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	327.44
PM7_COSMO_Volue_cubic_ang	384.04
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	8.32
PM7_Energy_Gap_ev	7.104
PM7_Global_Hardness_ev	3.552
PM7_Global_Softness_ev	0.28153153153153154
PM7_Chemical_Potential_ev	-4.768
PM7_Electronigativity_ev	4.768
PM7_Back_Donation_Energy_ev	-0.888
PM7_Electrophilicity_ev	3.200144144144144
OPENEYE_Name	3,4-bis(1~{H}-indol-3-yl)-1-methyl-pyrrole-2,5-dione
SMILES	c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)N(C3=O)C)c4c[nH]c5c4cccc5
Canonical_SMILES	O=C1N(C)C(=O)C(=C1c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2
InChI	1/C21H15N3O2/c1-24-20(25)18(14-10-22-16-8-4-2-6-12(14)16)19(21(24)26)15-11-23-17-9-5-3-7-13(15)17/h2-11,22-23H,1H3
InChI_3D	1S/C21H15N3O2/c1-24-20(25)18(14-10-22-16-8-4-2-6-12(14)16)19(21(24)26)15-11-23-17-9-5-3-7-13(15)17/h2-11,22-23H,1H3
AuxInfo	1/0/N:21,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;s13;s14d17;s17;s18;;s9s15;s10s16;s19s20s21;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s23;/rC:;7.3584,-3.031,0;0,1.0058,0;7.9498,-2.2174,0;.868,-.4978,0;6.3636,-2.9234,0;.868,1.5138,0;7.5463,-1.2962,0;3.2858,.5023,0;4.9959,-.6928,0;1.736,-.0012,0;5.9535,-2.0113,0;2.6938,-.3125,0;4.9957,-1.7,0;1.736,1.0058,0;6.5455,-1.1968,0;3.2345,-1.9769,0;4.1866,-2.2877,0;2.6478,-2.7866,0;4.1876,-3.2892,0;2.9201,-4.5489,0;2.6938,1.3169,0;5.9537,-.382,0;3.2319,-3.5987,0;1.6478,-2.7848,0;4.9967,-3.877,0;-.4327,-.2506,0;7.561,-3.4881,0;-.4337,1.2545,0;8.4469,-2.2713,0;.8677,-.9978,0;6.0698,-3.328,0;.868,2.0138,0;7.8403,-.8917,0;3.7858,.5023,0;4.5914,-.3988,0;2.445,-4.393,0;3.3952,-4.7048,0;2.7642,-5.024,0;2.8483,1.7924,0;6.1083,.0935,0;
Duplicates	ChEBI186275
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186275.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186275.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186275.sdf