CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195534 (2538262)

Formula C₂₂H₂₁N₃O₂

MW 359.43

InChIKey AJNOIRPPKUDWDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 4.5439

PSA 73.99

MR 108.051

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.02739

PM7_Total_Energy_ev -4131.98182

PM7_Electronic_Energy_ev -33828.67782

PM7_Dipole_Debye 7.31428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.463

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 375.95

PM7_COSMO_Volue_cubic_ang 447.12

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 7.463

PM7_Energy_Gap_ev 6.618

PM7_Global_Hardness_ev 3.309

PM7_Global_Softness_ev 0.3022061045633122

PM7_Chemical_Potential_ev -4.154

PM7_Electronigativity_ev 4.154

PM7_Back_Donation_Energy_ev -0.82725

PM7_Electrophilicity_ev 2.6073913569054095

OPENEYE_Name 3-(4-butylanilino)-4-(1~{H}-indol-3-ylamino)cyclobut-3-ene-1,2-dione

SMILES c1ccc2c(c1)c(c[nH]2)Nc3c(c(=O)c3=O)Nc4ccc(cc4)CCCC

Canonical_SMILES CCCCc1ccc(cc1)NC1=C(C(=O)C1=O)Nc1c[nH]c2c1cccc2

InChI 1/C22H21N3O2/c1-2-3-6-14-9-11-15(12-10-14)24-19-20(22(27)21(19)26)25-18-13-23-17-8-5-4-7-16(17)18/h4-5,7-13,23-25H,2-3,6H2,1H3

InChI_3D 1S/C22H21N3O2/c1-2-3-6-14-9-11-15(12-10-14)24-19-20(22(27)21(19)26)25-18-13-23-17-8-5-4-7-16(17)18/h4-5,7-13,23-25H,2-3,6H2,1H3

AuxInfo 1/0/N:19,21,22,1,2,20,3,6,4,5,7,8,9,11,13,10,12,14,15,16,17,18,23,24,25,26,27/E:(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;d9s10;;d15;s15;s16s17;;s11;s19;s20s21;s9s12;s13s15;s14s16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;/rC:;0,1.0058,0;.868,-.4978,0;6.7654,-4.3253,0;5.6044,-5.6146,0;.868,1.5138,0;6.0184,-3.6526,0;4.8574,-4.9419,0;3.2858,.5023,0;1.736,-.0012,0;6.5546,-5.3028,0;1.736,1.0058,0;5.0607,-3.9575,0;2.6938,-.3125,0;4.5255,-2.3102,0;3.9809,-1.4715,0;5.3642,-1.7656,0;4.8196,-.9269,0;9.5271,-7.9795,0;7.2977,-5.972,0;8.7839,-7.3103,0;8.0408,-6.6412,0;2.6938,1.3169,0;4.3175,-3.2884,0;3.0028,-1.2636,0;6.3423,-1.9736,0;5.0276,.0512,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;7.2412,-4.1715,0;5.5011,-6.1038,0;.868,2.0138,0;6.1239,-3.1639,0;4.3824,-5.0978,0;3.7858,.5023,0;9.1925,-8.3511,0;9.8616,-7.6079,0;9.8986,-8.3141,0;6.9631,-6.3436,0;7.6323,-5.6004,0;9.1185,-6.9388,0;8.4494,-7.6819,0;7.7062,-7.0127,0;8.3754,-6.2696,0;2.8483,1.7924,0;3.842,-3.4429,0;2.6682,-1.6351,0;

Duplicates CHEMBL5195534

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195534.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195534.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195534.sdf

Formula	C₂₂H₂₁N₃O₂
MW	359.43
InChIKey	AJNOIRPPKUDWDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	4.5439
PSA	73.99
MR	108.051
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.02739
PM7_Total_Energy_ev	-4131.98182
PM7_Electronic_Energy_ev	-33828.67782
PM7_Dipole_Debye	7.31428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.463
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	375.95
PM7_COSMO_Volue_cubic_ang	447.12
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	7.463
PM7_Energy_Gap_ev	6.618
PM7_Global_Hardness_ev	3.309
PM7_Global_Softness_ev	0.3022061045633122
PM7_Chemical_Potential_ev	-4.154
PM7_Electronigativity_ev	4.154
PM7_Back_Donation_Energy_ev	-0.82725
PM7_Electrophilicity_ev	2.6073913569054095
OPENEYE_Name	3-(4-butylanilino)-4-(1~{H}-indol-3-ylamino)cyclobut-3-ene-1,2-dione
SMILES	c1ccc2c(c1)c(c[nH]2)Nc3c(c(=O)c3=O)Nc4ccc(cc4)CCCC
Canonical_SMILES	CCCCc1ccc(cc1)NC1=C(C(=O)C1=O)Nc1c[nH]c2c1cccc2
InChI	1/C22H21N3O2/c1-2-3-6-14-9-11-15(12-10-14)24-19-20(22(27)21(19)26)25-18-13-23-17-8-5-4-7-16(17)18/h4-5,7-13,23-25H,2-3,6H2,1H3
InChI_3D	1S/C22H21N3O2/c1-2-3-6-14-9-11-15(12-10-14)24-19-20(22(27)21(19)26)25-18-13-23-17-8-5-4-7-16(17)18/h4-5,7-13,23-25H,2-3,6H2,1H3
AuxInfo	1/0/N:19,21,22,1,2,20,3,6,4,5,7,8,9,11,13,10,12,14,15,16,17,18,23,24,25,26,27/E:(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d6s10;s7d8;d9s10;;d15;s15;s16s17;;s11;s19;s20s21;s9s12;s13s15;s14s16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;/rC:;0,1.0058,0;.868,-.4978,0;6.7654,-4.3253,0;5.6044,-5.6146,0;.868,1.5138,0;6.0184,-3.6526,0;4.8574,-4.9419,0;3.2858,.5023,0;1.736,-.0012,0;6.5546,-5.3028,0;1.736,1.0058,0;5.0607,-3.9575,0;2.6938,-.3125,0;4.5255,-2.3102,0;3.9809,-1.4715,0;5.3642,-1.7656,0;4.8196,-.9269,0;9.5271,-7.9795,0;7.2977,-5.972,0;8.7839,-7.3103,0;8.0408,-6.6412,0;2.6938,1.3169,0;4.3175,-3.2884,0;3.0028,-1.2636,0;6.3423,-1.9736,0;5.0276,.0512,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;7.2412,-4.1715,0;5.5011,-6.1038,0;.868,2.0138,0;6.1239,-3.1639,0;4.3824,-5.0978,0;3.7858,.5023,0;9.1925,-8.3511,0;9.8616,-7.6079,0;9.8986,-8.3141,0;6.9631,-6.3436,0;7.6323,-5.6004,0;9.1185,-6.9388,0;8.4494,-7.6819,0;7.7062,-7.0127,0;8.3754,-6.2696,0;2.8483,1.7924,0;3.842,-3.4429,0;2.6682,-1.6351,0;
Duplicates	CHEMBL5195534
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195534.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195534.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195534.sdf