CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188345_t1 (2530322)

Formula C₂₄H₁₉N₃O₄S

MW 445.49

InChIKey BAHANHHTDUNWIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.977

PSA 132.49

MR 126.62

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.77838

PM7_Total_Energy_ev -5118.81808

PM7_Electronic_Energy_ev -43201.25896

PM7_Dipole_Debye 3.89123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -1.626

PM7_COSMO_Area_square_ang 425.52

PM7_COSMO_Volue_cubic_ang 501.44

PM7_Electron_Affinity_ev 1.626

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 6.992

PM7_Global_Hardness_ev 3.496

PM7_Global_Softness_ev 0.28604118993135014

PM7_Chemical_Potential_ev -5.122

PM7_Electronigativity_ev 5.122

PM7_Back_Donation_Energy_ev -0.874

PM7_Electrophilicity_ev 3.7521287185354693

OPENEYE_Name 6-[(~{E})-benzothiophen-3-ylmethylazo]-2-[2-hydroxy-1-(hydroxymethyl)ethyl]benzo[de]isoquinoline-1,3-dione

SMILES c1ccc2c(c1)c(cs2)CN=Nc3ccc4c5c3cccc5C(=O)N(C4=O)C(CO)CO

Canonical_SMILES OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1csc2c1cccc2)CO

InChI 1/C24H19N3O4S/c28-11-15(12-29)27-23(30)18-6-3-5-17-20(9-8-19(22(17)18)24(27)31)26-25-10-14-13-32-21-7-2-1-4-16(14)21/h1-9,13,15,28-29H,10-12H2

InChI_3D 1S/C24H19N3O4S/c28-11-15(12-29)27-23(30)18-6-3-5-17-20(9-8-19(22(17)18)24(27)31)26-25-10-14-13-32-21-7-2-1-4-16(14)21/h1-9,13,15,28-29H,10-12H2/b26-25+

AuxInfo 1/0/N:1,2,3,4,5,6,9,7,8,21,22,23,10,16,24,12,11,14,15,17,18,13,19,20,25,27,26,30,31,28,29,32/E:(11,12)(28,29)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;d7;s2;;s5;d4;s11;d6s13;s7d13;d10s12;s8d11;d9s12;s14;s15;s16;;;s22s23;s21;s19s20s24;s17w25;d19;d20;s22;s23;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s30;s31;/rC:5.9093,-5.1535,0;5.5932,-6.1083,0;;5.2418,-4.4081,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;3.4805,-.0074,0;4.6095,-6.3177,0;2.6321,-4.5975,0;1.7371,0,0;4.2617,-4.6067,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4502,-4.0101,0;2.6039,-.5053,0;3.9451,-5.5626,0;.8761,2.5245,0;2.6262,2.5061,0;3.4559,-3.0101,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;3.4615,-2.0101,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;3.7769,4.747,0;-.2229,4.7914,0;2.9381,-5.5569,0;6.3988,-5.0515,0;5.9268,-6.4807,0;-.4326,-.2506,0;5.3992,-3.9335,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;3.9121,-.2598,0;4.4523,-6.7924,0;2.1575,-4.4404,0;2.9559,-3.0073,0;3.9559,-3.0129,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;4.0317,5.1772,0;-.4681,5.2271,0;

Duplicates CHEMBL5188345_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188345_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188345_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188345_t1.sdf

Formula	C₂₄H₁₉N₃O₄S
MW	445.49
InChIKey	BAHANHHTDUNWIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.977
PSA	132.49
MR	126.62
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.77838
PM7_Total_Energy_ev	-5118.81808
PM7_Electronic_Energy_ev	-43201.25896
PM7_Dipole_Debye	3.89123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-1.626
PM7_COSMO_Area_square_ang	425.52
PM7_COSMO_Volue_cubic_ang	501.44
PM7_Electron_Affinity_ev	1.626
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	6.992
PM7_Global_Hardness_ev	3.496
PM7_Global_Softness_ev	0.28604118993135014
PM7_Chemical_Potential_ev	-5.122
PM7_Electronigativity_ev	5.122
PM7_Back_Donation_Energy_ev	-0.874
PM7_Electrophilicity_ev	3.7521287185354693
OPENEYE_Name	6-[(~{E})-benzothiophen-3-ylmethylazo]-2-[2-hydroxy-1-(hydroxymethyl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILES	c1ccc2c(c1)c(cs2)CN=Nc3ccc4c5c3cccc5C(=O)N(C4=O)C(CO)CO
Canonical_SMILES	OCC(n1c(=O)c2ccc(c3c2c(c1=O)ccc3)/N=N/Cc1csc2c1cccc2)CO
InChI	1/C24H19N3O4S/c28-11-15(12-29)27-23(30)18-6-3-5-17-20(9-8-19(22(17)18)24(27)31)26-25-10-14-13-32-21-7-2-1-4-16(14)21/h1-9,13,15,28-29H,10-12H2
InChI_3D	1S/C24H19N3O4S/c28-11-15(12-29)27-23(30)18-6-3-5-17-20(9-8-19(22(17)18)24(27)31)26-25-10-14-13-32-21-7-2-1-4-16(14)21/h1-9,13,15,28-29H,10-12H2/b26-25+
AuxInfo	1/0/N:1,2,3,4,5,6,9,7,8,21,22,23,10,16,24,12,11,14,15,17,18,13,19,20,25,27,26,30,31,28,29,32/E:(11,12)(28,29)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;d7;s2;;s5;d4;s11;d6s13;s7d13;d10s12;s8d11;d9s12;s14;s15;s16;;;s22s23;s21;s19s20s24;s17w25;d19;d20;s22;s23;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s30;s31;/rC:5.9093,-5.1535,0;5.5932,-6.1083,0;;5.2418,-4.4081,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;3.4805,-.0074,0;4.6095,-6.3177,0;2.6321,-4.5975,0;1.7371,0,0;4.2617,-4.6067,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4502,-4.0101,0;2.6039,-.5053,0;3.9451,-5.5626,0;.8761,2.5245,0;2.6262,2.5061,0;3.4559,-3.0101,0;2.7769,4.7581,0;.7771,4.7803,0;1.777,4.7692,0;3.4615,-2.0101,0;1.7576,3.0193,0;2.5983,-1.5053,0;.0145,3.032,0;3.4979,2.9961,0;3.7769,4.747,0;-.2229,4.7914,0;2.9381,-5.5569,0;6.3988,-5.0515,0;5.9268,-6.4807,0;-.4326,-.2506,0;5.3992,-3.9335,0;.8712,-.9993,0;-.4338,1.2576,0;3.9176,1.2517,0;3.9121,-.2598,0;4.4523,-6.7924,0;2.1575,-4.4404,0;2.9559,-3.0073,0;3.9559,-3.0129,0;2.7825,5.2581,0;2.7714,4.2581,0;.7826,5.2802,0;.7715,4.2803,0;1.7825,5.2692,0;4.0317,5.1772,0;-.4681,5.2271,0;
Duplicates	CHEMBL5188345_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188345_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188345_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188345_t1.sdf