CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197068_s0 (2539916)

Formula C₂₄H₁₉N₃OS

MW 397.49

InChIKey DJDWAILCLZWRIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.6

logP 6.0217

PSA 81.36

MR 120.997

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.37437

PM7_Total_Energy_ev -4232.60453

PM7_Electronic_Energy_ev -33367.09824

PM7_Dipole_Debye 5.42351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.057

PM7_LUMO_Energy_ev -1.365

PM7_COSMO_Area_square_ang 411.77

PM7_COSMO_Volue_cubic_ang 459.92

PM7_Electron_Affinity_ev 1.365

PM7_Ionization_Energy_ev 8.057

PM7_Energy_Gap_ev 6.692

PM7_Global_Hardness_ev 3.346

PM7_Global_Softness_ev 0.2988643156007173

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -0.8365

PM7_Electrophilicity_ev 3.3164257322175734

OPENEYE_Name 4-[3-(1,3-benzothiazol-2-yl)-2-imino-chromen-7-yl]-~{N},~{N}-dimethyl-aniline

SMILES c1ccc2c(c1)nc(s2)c3cc4ccc(cc4oc3=N)c5ccc(cc5)N(C)C

Canonical_SMILES N=c1oc2cc(ccc2cc1c1nc2c(s1)cccc2)c1ccc(cc1)N(C)C

InChI 1/C24H19N3OS/c1-27(2)18-11-9-15(10-12-18)16-7-8-17-13-19(23(25)28-21(17)14-16)24-26-20-5-3-4-6-22(20)29-24/h3-14,25H,1-2H3

InChI_3D 1S/C24H19N3OS/c1-27(2)18-11-9-15(10-12-18)16-7-8-17-13-19(23(25)28-21(17)14-16)24-26-20-5-3-4-6-22(20)29-24/h3-14,25H,1-2H3/b25-23+

AuxInfo 1/0/N:23,24,1,2,7,10,3,6,4,5,8,9,20,11,12,13,14,16,21,15,17,18,22,19,26,25,27,28,29/E:(1,2)(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;d4;s5;s2;;s4d5;s3d11s12;s6;d7;s8d9;s11d14;d10s15;;s14;s19d20;s21;;;s15d19;w22;s16s23s24;s17s22;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s23;s23;s23;s24;s24;s24;s26;/rC:;0,1.0058,0;7.2934,-1.2405,0;9.2912,-1.2467,0;9.3009,.4883,0;6.2928,-1.2349,0;.868,-.4978,0;10.2964,-1.2523,0;10.3061,.4826,0;.868,1.5138,0;7.3032,.5045,0;8.7986,-.3764,0;7.7986,-.3708,0;5.7917,-.3696,0;1.736,-.0012,0;10.8089,-.3877,0;6.2962,.5018,0;1.736,1.0058,0;3.2858,.5023,0;4.7902,-.3684,0;4.2858,.5024,0;4.7905,1.3738,0;12.304,-1.2621,0;12.3138,.4699,0;2.6938,-.3125,0;4.2907,2.2399,0;11.8089,-.3933,0;5.7996,1.3745,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;7.5417,-1.6745,0;9.0381,-1.6779,0;9.0527,.9223,0;6.0419,-1.6674,0;.8677,-.9978,0;10.5426,-1.6875,0;10.5572,.915,0;.868,2.0138,0;7.5545,.9368,0;4.5403,-.8014,0;11.8696,-1.5097,0;12.7384,-1.0146,0;12.5516,-1.6965,0;12.7454,.2175,0;11.8822,.7223,0;12.5662,.9015,0;4.5408,2.6729,0;

Duplicates CHEMBL5197068_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197068_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197068_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197068_s0.sdf

Formula	C₂₄H₁₉N₃OS
MW	397.49
InChIKey	DJDWAILCLZWRIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.6
logP	6.0217
PSA	81.36
MR	120.997
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.37437
PM7_Total_Energy_ev	-4232.60453
PM7_Electronic_Energy_ev	-33367.09824
PM7_Dipole_Debye	5.42351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.057
PM7_LUMO_Energy_ev	-1.365
PM7_COSMO_Area_square_ang	411.77
PM7_COSMO_Volue_cubic_ang	459.92
PM7_Electron_Affinity_ev	1.365
PM7_Ionization_Energy_ev	8.057
PM7_Energy_Gap_ev	6.692
PM7_Global_Hardness_ev	3.346
PM7_Global_Softness_ev	0.2988643156007173
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-0.8365
PM7_Electrophilicity_ev	3.3164257322175734
OPENEYE_Name	4-[3-(1,3-benzothiazol-2-yl)-2-imino-chromen-7-yl]-~{N},~{N}-dimethyl-aniline
SMILES	c1ccc2c(c1)nc(s2)c3cc4ccc(cc4oc3=N)c5ccc(cc5)N(C)C
Canonical_SMILES	N=c1oc2cc(ccc2cc1c1nc2c(s1)cccc2)c1ccc(cc1)N(C)C
InChI	1/C24H19N3OS/c1-27(2)18-11-9-15(10-12-18)16-7-8-17-13-19(23(25)28-21(17)14-16)24-26-20-5-3-4-6-22(20)29-24/h3-14,25H,1-2H3
InChI_3D	1S/C24H19N3OS/c1-27(2)18-11-9-15(10-12-18)16-7-8-17-13-19(23(25)28-21(17)14-16)24-26-20-5-3-4-6-22(20)29-24/h3-14,25H,1-2H3/b25-23+
AuxInfo	1/0/N:23,24,1,2,7,10,3,6,4,5,8,9,20,11,12,13,14,16,21,15,17,18,22,19,26,25,27,28,29/E:(1,2)(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;d4;s5;s2;;s4d5;s3d11s12;s6;d7;s8d9;s11d14;d10s15;;s14;s19d20;s21;;;s15d19;w22;s16s23s24;s17s22;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s23;s23;s23;s24;s24;s24;s26;/rC:;0,1.0058,0;7.2934,-1.2405,0;9.2912,-1.2467,0;9.3009,.4883,0;6.2928,-1.2349,0;.868,-.4978,0;10.2964,-1.2523,0;10.3061,.4826,0;.868,1.5138,0;7.3032,.5045,0;8.7986,-.3764,0;7.7986,-.3708,0;5.7917,-.3696,0;1.736,-.0012,0;10.8089,-.3877,0;6.2962,.5018,0;1.736,1.0058,0;3.2858,.5023,0;4.7902,-.3684,0;4.2858,.5024,0;4.7905,1.3738,0;12.304,-1.2621,0;12.3138,.4699,0;2.6938,-.3125,0;4.2907,2.2399,0;11.8089,-.3933,0;5.7996,1.3745,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;7.5417,-1.6745,0;9.0381,-1.6779,0;9.0527,.9223,0;6.0419,-1.6674,0;.8677,-.9978,0;10.5426,-1.6875,0;10.5572,.915,0;.868,2.0138,0;7.5545,.9368,0;4.5403,-.8014,0;11.8696,-1.5097,0;12.7384,-1.0146,0;12.5516,-1.6965,0;12.7454,.2175,0;11.8822,.7223,0;12.5662,.9015,0;4.5408,2.6729,0;
Duplicates	CHEMBL5197068_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197068_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197068_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197068_s0.sdf