CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198303_t1 (2541218)

Formula C₂₂H₂₄N₄O₂

MW 376.46

InChIKey KVTCFRYAKIHDHI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 5.4681

PSA 81.05

MR 114.991

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.62878

PM7_Total_Energy_ev -4359.98997

PM7_Electronic_Energy_ev -35299.15998

PM7_Dipole_Debye 7.49743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.369

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 407.65

PM7_COSMO_Volue_cubic_ang 456.1

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 8.369

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -4.4345

PM7_Electronigativity_ev 4.4345

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 2.4990202376413775

OPENEYE_Name [4-[(~{E})-(2-hydroxy-5,7-dimethyl-1~{H}-indol-3-yl)azo]phenyl]-[(2~{S})-2-methylpyrrolidin-1-yl]methanone

SMILES c1cc(ccc1C(=O)N2CCCC2C)N=Nc3c4cc(cc(c4[nH]c3O)C)C

Canonical_SMILES Cc1cc(C)c2c(c1)c(/N=N/c1ccc(cc1)C(=O)N1CCC[C@@H]1C)c([nH]2)O

InChI 1/C22H24N4O2/c1-13-11-14(2)19-18(12-13)20(21(27)23-19)25-24-17-8-6-16(7-9-17)22(28)26-10-4-5-15(26)3/h6-9,11-12,15,23,27H,4-5,10H2,1-3H3

InChI_3D 1S/C22H24N4O2/c1-13-11-14(2)19-18(12-13)20(21(27)23-19)25-24-17-8-6-16(7-9-17)22(28)26-10-4-5-15(26)3/h6-9,11-12,15,23,27H,4-5,10H2,1-3H3/b25-24+/t15-/m0/s1

AuxInfo 1/0/N:20,21,22,16,17,1,2,3,4,18,6,5,9,10,19,8,12,7,11,13,14,15,24,26,23,25,27,28/E:(6,7)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s6;s7d10;s3d4;s7;d13;s8;;s16;s16;s17;s9;s10;s19;s13;s11s14;s15s18s19;s12w23;s14;d15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s27;/rC:3.9351,-4.1286,0;2.285,-4.6647,0;3.6245,-3.1726,0;1.9744,-3.7086,0;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;3.2637,-4.8698,0;;.868,1.5138,0;1.736,1.0058,0;2.6426,-2.9578,0;2.6938,-.3125,0;3.2858,.5023,0;3.8044,-6.5342,0;1.2277,-8.6437,0;1.9709,-9.315,0;1.6383,-7.7319,0;2.8403,-8.8177,0;-1.5143,-.8772,0;.868,2.5138,0;3.7922,-8.5112,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6334,-7.8346,0;2.3336,-2.0067,0;4.2858,.5024,0;4.7826,-6.7421,0;4.424,-4.2333,0;1.9509,-5.0367,0;3.9602,-2.802,0;1.485,-3.6061,0;.8677,-.9978,0;-.4337,1.2545,0;.9329,-9.0475,0;.7956,-8.3922,0;2.2636,-9.7204,0;1.5986,-9.6487,0;1.1631,-7.5764,0;1.7423,-7.2428,0;3.0422,-9.2751,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;3.6389,-8.0352,0;3.9454,-8.9871,0;4.2681,-8.3579,0;2.8483,1.7924,0;4.5358,.9354,0;

Duplicates CHEMBL5198303_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198303_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198303_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198303_t1.sdf

Formula	C₂₂H₂₄N₄O₂
MW	376.46
InChIKey	KVTCFRYAKIHDHI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	5.4681
PSA	81.05
MR	114.991
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.62878
PM7_Total_Energy_ev	-4359.98997
PM7_Electronic_Energy_ev	-35299.15998
PM7_Dipole_Debye	7.49743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.369
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	407.65
PM7_COSMO_Volue_cubic_ang	456.1
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	8.369
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-4.4345
PM7_Electronigativity_ev	4.4345
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	2.4990202376413775
OPENEYE_Name	[4-[(~{E})-(2-hydroxy-5,7-dimethyl-1~{H}-indol-3-yl)azo]phenyl]-[(2~{S})-2-methylpyrrolidin-1-yl]methanone
SMILES	c1cc(ccc1C(=O)N2CCCC2C)N=Nc3c4cc(cc(c4[nH]c3O)C)C
Canonical_SMILES	Cc1cc(C)c2c(c1)c(/N=N/c1ccc(cc1)C(=O)N1CCC[C@@H]1C)c([nH]2)O
InChI	1/C22H24N4O2/c1-13-11-14(2)19-18(12-13)20(21(27)23-19)25-24-17-8-6-16(7-9-17)22(28)26-10-4-5-15(26)3/h6-9,11-12,15,23,27H,4-5,10H2,1-3H3
InChI_3D	1S/C22H24N4O2/c1-13-11-14(2)19-18(12-13)20(21(27)23-19)25-24-17-8-6-16(7-9-17)22(28)26-10-4-5-15(26)3/h6-9,11-12,15,23,27H,4-5,10H2,1-3H3/b25-24+/t15-/m0/s1
AuxInfo	1/0/N:20,21,22,16,17,1,2,3,4,18,6,5,9,10,19,8,12,7,11,13,14,15,24,26,23,25,27,28/E:(6,7)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s6;s7d10;s3d4;s7;d13;s8;;s16;s16;s17;s9;s10;s19;s13;s11s14;s15s18s19;s12w23;s14;d15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s27;/rC:3.9351,-4.1286,0;2.285,-4.6647,0;3.6245,-3.1726,0;1.9744,-3.7086,0;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;3.2637,-4.8698,0;;.868,1.5138,0;1.736,1.0058,0;2.6426,-2.9578,0;2.6938,-.3125,0;3.2858,.5023,0;3.8044,-6.5342,0;1.2277,-8.6437,0;1.9709,-9.315,0;1.6383,-7.7319,0;2.8403,-8.8177,0;-1.5143,-.8772,0;.868,2.5138,0;3.7922,-8.5112,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.6334,-7.8346,0;2.3336,-2.0067,0;4.2858,.5024,0;4.7826,-6.7421,0;4.424,-4.2333,0;1.9509,-5.0367,0;3.9602,-2.802,0;1.485,-3.6061,0;.8677,-.9978,0;-.4337,1.2545,0;.9329,-9.0475,0;.7956,-8.3922,0;2.2636,-9.7204,0;1.5986,-9.6487,0;1.1631,-7.5764,0;1.7423,-7.2428,0;3.0422,-9.2751,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;3.6389,-8.0352,0;3.9454,-8.9871,0;4.2681,-8.3579,0;2.8483,1.7924,0;4.5358,.9354,0;
Duplicates	CHEMBL5198303_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198303_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198303_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198303_t1.sdf