CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198714_m1_t0 (2541638)

Formula C₂₂H₁₅N₄O₃S

MW 415.45

InChIKey QJJPLOPWKIEFAV-FFKDNNKBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 5.0707

PSA 123.32

MR 122.309

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.1193

PM7_Total_Energy_ev -4712.37723

PM7_Electronic_Energy_ev -38755.50764

PM7_Dipole_Debye 20.92105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.465

PM7_LUMO_Energy_ev 0.593

PM7_COSMO_Area_square_ang 398.16

PM7_COSMO_Volue_cubic_ang 457.97

PM7_Electron_Affinity_ev -0.593

PM7_Ionization_Energy_ev 4.465

PM7_Energy_Gap_ev 5.058

PM7_Global_Hardness_ev 2.529

PM7_Global_Softness_ev 0.39541320680110714

PM7_Chemical_Potential_ev -1.936

PM7_Electronigativity_ev 1.936

PM7_Back_Donation_Energy_ev -0.63225

PM7_Electrophilicity_ev 0.7410233293792012

OPENEYE_Name 10-methyl-5-[3-(5-thioxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]-1~{H}-benzo[g][1,5]benzodiazepine-2,4-dione

SMILES c1cc(cc(c1)N2c3ccc4ccc(cc4c3NC(=O)CC2=O)C)c5[n-]c(=S)on5

Canonical_SMILES O=C1CC(=O)N(c2c(N1)c1cc(C)ccc1cc2)c1cccc(c1)c1noc(=S)[nH]1

InChI 1/C22H16N4O3S/c1-12-5-6-13-7-8-17-20(16(13)9-12)23-18(27)11-19(28)26(17)15-4-2-3-14(10-15)21-24-22(30)29-25-21/h2-10H,11H2,1H3,(H2,23,24,25,27,30)/p-1/fC22H15N4O3S/h23H/q-1

InChI_3D 1S/C22H16N4O3S/c1-12-5-6-13-7-8-17-20(16(13)9-12)23-18(27)11-19(28)26(17)15-4-2-3-14(10-15)21-24-22(30)29-25-21/h2-10H,11H2,1H3,(H,23,27)(H,24,25,30)

AuxInfo 1/6/N:22,1,4,6,5,2,3,7,8,9,21,13,10,12,14,11,15,18,19,16,17,20,25,23,24,26,27,28,29,30/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCN-NNNOOOSHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;;;s2s3;s8d10;s4d9;s5d8;d6s9;s7;s11d15;s12;;;;s18s19;s13;s17s20;d17;s16s18;s14s15s19;d18;d19;s20s24;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s22;s25;/rC:2.172,-1.515,0;-3.9252,-3.8162,0;-2.3327,-3.1351,0;1.5816,-.7078,0;-4.5248,-4.6165,0;1.7634,-2.4334,0;-1.3398,-3.2542,0;-3.1387,-5.6551,0;.1782,-1.7281,0;-2.9323,-3.9354,0;-2.5391,-4.8548,0;.5868,-.8097,0;-4.1316,-5.5359,0;.7644,-2.5446,0;-.9466,-4.1737,0;-1.5462,-4.9739,0;;-.3807,-6.3482,0;.6998,-4.9062,0;-1.308,.9518,0;.5068,-5.8874,0;-4.7312,-6.3362,0;-1.0015,0,0;.3118,.9518,0;-1.2944,-5.9417,0;.053,-4.1435,0;-.3506,-7.3478,0;1.6675,-4.6544,0;-.5007,1.5426,0;-2.2592,1.2604,0;2.6692,-1.4619,0;-4.1218,-3.3565,0;-2.5293,-2.6754,0;1.7849,-.251,0;-5.0213,-4.5569,0;2.0585,-2.837,0;-1.04,-2.8541,0;-2.9421,-6.1148,0;-.3192,-1.779,0;1.0065,-5.8723,0;.6327,-6.3713,0;-4.3311,-6.636,0;-5.1313,-6.0364,0;-5.031,-6.7363,0;-1.6757,-6.2651,0;

Duplicates CHEMBL5198714_m1_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198714_m1_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198714_m1_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198714_m1_t0.sdf

Formula	C₂₂H₁₅N₄O₃S
MW	415.45
InChIKey	QJJPLOPWKIEFAV-FFKDNNKBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	5.0707
PSA	123.32
MR	122.309
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.1193
PM7_Total_Energy_ev	-4712.37723
PM7_Electronic_Energy_ev	-38755.50764
PM7_Dipole_Debye	20.92105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.465
PM7_LUMO_Energy_ev	0.593
PM7_COSMO_Area_square_ang	398.16
PM7_COSMO_Volue_cubic_ang	457.97
PM7_Electron_Affinity_ev	-0.593
PM7_Ionization_Energy_ev	4.465
PM7_Energy_Gap_ev	5.058
PM7_Global_Hardness_ev	2.529
PM7_Global_Softness_ev	0.39541320680110714
PM7_Chemical_Potential_ev	-1.936
PM7_Electronigativity_ev	1.936
PM7_Back_Donation_Energy_ev	-0.63225
PM7_Electrophilicity_ev	0.7410233293792012
OPENEYE_Name	10-methyl-5-[3-(5-thioxo-1-oxa-2-aza-4-azanidacyclopent-2-en-3-yl)phenyl]-1~{H}-benzo[g][1,5]benzodiazepine-2,4-dione
SMILES	c1cc(cc(c1)N2c3ccc4ccc(cc4c3NC(=O)CC2=O)C)c5[n-]c(=S)on5
Canonical_SMILES	O=C1CC(=O)N(c2c(N1)c1cc(C)ccc1cc2)c1cccc(c1)c1noc(=S)[nH]1
InChI	1/C22H16N4O3S/c1-12-5-6-13-7-8-17-20(16(13)9-12)23-18(27)11-19(28)26(17)15-4-2-3-14(10-15)21-24-22(30)29-25-21/h2-10H,11H2,1H3,(H2,23,24,25,27,30)/p-1/fC22H15N4O3S/h23H/q-1
InChI_3D	1S/C22H16N4O3S/c1-12-5-6-13-7-8-17-20(16(13)9-12)23-18(27)11-19(28)26(17)15-4-2-3-14(10-15)21-24-22(30)29-25-21/h2-10H,11H2,1H3,(H,23,27)(H,24,25,30)
AuxInfo	1/6/N:22,1,4,6,5,2,3,7,8,9,21,13,10,12,14,11,15,18,19,16,17,20,25,23,24,26,27,28,29,30/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCN-NNNOOOSHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;;;s2s3;s8d10;s4d9;s5d8;d6s9;s7;s11d15;s12;;;;s18s19;s13;s17s20;d17;s16s18;s14s15s19;d18;d19;s20s24;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s22;s25;/rC:2.172,-1.515,0;-3.9252,-3.8162,0;-2.3327,-3.1351,0;1.5816,-.7078,0;-4.5248,-4.6165,0;1.7634,-2.4334,0;-1.3398,-3.2542,0;-3.1387,-5.6551,0;.1782,-1.7281,0;-2.9323,-3.9354,0;-2.5391,-4.8548,0;.5868,-.8097,0;-4.1316,-5.5359,0;.7644,-2.5446,0;-.9466,-4.1737,0;-1.5462,-4.9739,0;;-.3807,-6.3482,0;.6998,-4.9062,0;-1.308,.9518,0;.5068,-5.8874,0;-4.7312,-6.3362,0;-1.0015,0,0;.3118,.9518,0;-1.2944,-5.9417,0;.053,-4.1435,0;-.3506,-7.3478,0;1.6675,-4.6544,0;-.5007,1.5426,0;-2.2592,1.2604,0;2.6692,-1.4619,0;-4.1218,-3.3565,0;-2.5293,-2.6754,0;1.7849,-.251,0;-5.0213,-4.5569,0;2.0585,-2.837,0;-1.04,-2.8541,0;-2.9421,-6.1148,0;-.3192,-1.779,0;1.0065,-5.8723,0;.6327,-6.3713,0;-4.3311,-6.636,0;-5.1313,-6.0364,0;-5.031,-6.7363,0;-1.6757,-6.2651,0;
Duplicates	CHEMBL5198714_m1_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198714_m1_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198714_m1_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198714_m1_t0.sdf