CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192072_p0_t1 (2534439)

Formula C₂₃H₂₀N₄O₂S

MW 416.5

InChIKey DAWYQIPJEYRYMA-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 4.1234

PSA 114.85

MR 127.91

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.59659

PM7_Total_Energy_ev -4605.40915

PM7_Electronic_Energy_ev -39562.77629

PM7_Dipole_Debye 9.59607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 398.98

PM7_COSMO_Volue_cubic_ang 484.42

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 3.261331691078562

OPENEYE_Name 5-[4-hydroxy-2-(p-tolylmethylamino)thiazol-5-yl]-3,4-dihydro-2~{H}-azepino[3,4-b]indol-1-one

SMILES c1ccc2c(c1)C3=C(CCNC(=O)C3=N2)c4c(nc(s4)NCc5ccc(cc5)C)O

Canonical_SMILES Cc1ccc(cc1)CNc1nc(c(s1)C1=C2C(=Nc3c2cccc3)C(=O)NCC1)O

InChI 1/C23H20N4O2S/c1-13-6-8-14(9-7-13)12-25-23-27-22(29)20(30-23)16-10-11-24-21(28)19-18(16)15-4-2-3-5-17(15)26-19/h2-9,29H,10-12H2,1H3,(H,24,28)(H,25,27)/f/h24-25H

InChI_3D 1S/C23H20N4O2S/c1-13-6-8-14(9-7-13)12-25-23-27-22(29)20(30-23)16-10-11-24-21(28)19-18(16)15-4-2-3-5-17(15)26-19/h2-9,29H,10-12H2,1H3,(H,24,28)(H,25,27)

AuxInfo 1/1/N:22,1,2,3,8,4,5,6,7,20,21,23,10,11,9,17,12,16,18,13,19,14,15,26,27,25,24,28,29,30/E:(6,7)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;d13;;s9;s13d16;s16;s18;s17;s20;s10;s11;s14d15;s12d18;s19s21;s15s23;d19;s14;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s22;s23;s23;s26;s27;s29;/rC:.2396,3.8225,0;-.1538,4.7419,0;-.36,3.0222,0;4.2907,-1.7383,0;5.4534,-.4505,0;3.5446,-1.0647,0;4.7072,.2231,0;-1.1467,4.8609,0;-1.3529,3.1412,0;5.2413,-1.4278,0;3.7491,-.0806,0;-1.7462,4.0605,0;-.3065,.9519,0;;1.3131,.9519,0;-2.1057,2.4829,0;-1.9711,1.492,0;-2.9643,2.9955,0;-3.9004,2.6438,0;-2.6618,.769,0;-3.6578,.8582,0;5.9836,-2.0979,0;3.0068,.5895,0;1.0014,0,0;-2.7422,3.9705,0;-4.2091,1.6926,0;2.2646,1.2597,0;-4.6235,3.3346,0;-.5889,-.8082,0;.5007,1.5426,0;.736,3.763,0;.1459,5.1421,0;-.1633,2.5625,0;4.1868,-2.2274,0;5.9293,-.2973,0;3.0693,-1.22,0;4.8133,.7117,0;-1.3434,5.3206,0;-2.2325,.5127,0;-2.8162,.2934,0;-3.5905,.3628,0;-4.1259,.6824,0;6.3186,-1.7268,0;5.6485,-2.469,0;6.3547,-2.433,0;2.6718,.2184,0;3.3419,.9607,0;-4.7045,1.6253,0;2.3692,1.7486,0;-.3861,-1.2653,0;

Duplicates CHEMBL5192072_p0_t1;CHEMBL5192072_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192072_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192072_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192072_p0_t1.sdf

Formula	C₂₃H₂₀N₄O₂S
MW	416.5
InChIKey	DAWYQIPJEYRYMA-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	4.1234
PSA	114.85
MR	127.91
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.59659
PM7_Total_Energy_ev	-4605.40915
PM7_Electronic_Energy_ev	-39562.77629
PM7_Dipole_Debye	9.59607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	398.98
PM7_COSMO_Volue_cubic_ang	484.42
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	3.261331691078562
OPENEYE_Name	5-[4-hydroxy-2-(p-tolylmethylamino)thiazol-5-yl]-3,4-dihydro-2~{H}-azepino[3,4-b]indol-1-one
SMILES	c1ccc2c(c1)C3=C(CCNC(=O)C3=N2)c4c(nc(s4)NCc5ccc(cc5)C)O
Canonical_SMILES	Cc1ccc(cc1)CNc1nc(c(s1)C1=C2C(=Nc3c2cccc3)C(=O)NCC1)O
InChI	1/C23H20N4O2S/c1-13-6-8-14(9-7-13)12-25-23-27-22(29)20(30-23)16-10-11-24-21(28)19-18(16)15-4-2-3-5-17(15)26-19/h2-9,29H,10-12H2,1H3,(H,24,28)(H,25,27)/f/h24-25H
InChI_3D	1S/C23H20N4O2S/c1-13-6-8-14(9-7-13)12-25-23-27-22(29)20(30-23)16-10-11-24-21(28)19-18(16)15-4-2-3-5-17(15)26-19/h2-9,29H,10-12H2,1H3,(H,24,28)(H,25,27)
AuxInfo	1/1/N:22,1,2,3,8,4,5,6,7,20,21,23,10,11,9,17,12,16,18,13,19,14,15,26,27,25,24,28,29,30/E:(6,7)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;d13;;s9;s13d16;s16;s18;s17;s20;s10;s11;s14d15;s12d18;s19s21;s15s23;d19;s14;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s22;s23;s23;s26;s27;s29;/rC:.2396,3.8225,0;-.1538,4.7419,0;-.36,3.0222,0;4.2907,-1.7383,0;5.4534,-.4505,0;3.5446,-1.0647,0;4.7072,.2231,0;-1.1467,4.8609,0;-1.3529,3.1412,0;5.2413,-1.4278,0;3.7491,-.0806,0;-1.7462,4.0605,0;-.3065,.9519,0;;1.3131,.9519,0;-2.1057,2.4829,0;-1.9711,1.492,0;-2.9643,2.9955,0;-3.9004,2.6438,0;-2.6618,.769,0;-3.6578,.8582,0;5.9836,-2.0979,0;3.0068,.5895,0;1.0014,0,0;-2.7422,3.9705,0;-4.2091,1.6926,0;2.2646,1.2597,0;-4.6235,3.3346,0;-.5889,-.8082,0;.5007,1.5426,0;.736,3.763,0;.1459,5.1421,0;-.1633,2.5625,0;4.1868,-2.2274,0;5.9293,-.2973,0;3.0693,-1.22,0;4.8133,.7117,0;-1.3434,5.3206,0;-2.2325,.5127,0;-2.8162,.2934,0;-3.5905,.3628,0;-4.1259,.6824,0;6.3186,-1.7268,0;5.6485,-2.469,0;6.3547,-2.433,0;2.6718,.2184,0;3.3419,.9607,0;-4.7045,1.6253,0;2.3692,1.7486,0;-.3861,-1.2653,0;
Duplicates	CHEMBL5192072_p0_t1;CHEMBL5192072_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192072_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192072_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192072_p0_t1.sdf