CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196654_t1 (2539469)

Formula C₂₂H₁₉N₃S

MW 357.47

InChIKey LQBBHNGDCLWFLL-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 5.9621

PSA 65.52

MR 110.761

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.84545

PM7_Total_Energy_ev -3692.88404

PM7_Electronic_Energy_ev -30444.19191

PM7_Dipole_Debye 3.19486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.289

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 373.03

PM7_COSMO_Volue_cubic_ang 433.21

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 8.289

PM7_Energy_Gap_ev 7.288

PM7_Global_Hardness_ev 3.644

PM7_Global_Softness_ev 0.27442371020856204

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -0.911

PM7_Electrophilicity_ev 2.960486416026345

OPENEYE_Name (2~{E})-~{N}-(p-tolyl)-2-(p-tolylimino)-1,4-benzothiazin-3-amine

SMILES c1ccc2c(c1)nc(c(=Nc3ccc(cc3)C)s2)Nc4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)Nc1nc2ccccc2s/c/1=N/c1ccc(cc1)C

InChI 1/C22H19N3S/c1-15-7-11-17(12-8-15)23-21-22(24-18-13-9-16(2)10-14-18)26-20-6-4-3-5-19(20)25-21/h3-14H,1-2H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H19N3S/c1-15-7-11-17(12-8-15)23-21-22(24-18-13-9-16(2)10-14-18)26-20-6-4-3-5-19(20)25-21/h3-14H,1-2H3,(H,23,25)/b24-22+

AuxInfo 1/1/N:21,22,1,2,11,12,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19,20,23,24,25,26/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11;d12s17;;s19;s13;s14;s15s19;s16w20;s17d19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;/rC:;0,1.0056,0;3.4731,-3.0106,0;5.2081,-3.0107,0;3.4711,4.0208,0;5.2061,4.0213,0;3.4732,-2.0054,0;5.2082,-2.0055,0;3.4714,3.0156,0;5.2064,3.0161,0;.8679,-.4977,0;.8679,1.5135,0;4.3406,-3.5082,0;4.3384,4.5186,0;4.3407,-1.4978,0;4.3391,2.5082,0;1.7371,0,0;1.7358,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;4.3405,-4.5082,0;4.3381,5.5186,0;4.3408,-.4978,0;4.3394,1.5082,0;2.6038,-.4989,0;2.6012,1.5123,0;-.4326,-.2506,0;-.4337,1.2543,0;3.0404,-3.2612,0;5.6407,-3.2614,0;3.0384,4.2713,0;5.6387,4.2721,0;3.0394,-1.7566,0;5.6419,-1.7568,0;3.0377,2.7667,0;5.6402,2.7676,0;.8677,-.9977,0;.8679,2.0135,0;4.8405,-4.5082,0;3.8405,-4.5081,0;4.3405,-5.0082,0;3.8381,5.5184,0;4.8381,5.5187,0;4.338,6.0186,0;4.7738,-.2478,0;

Duplicates CHEMBL5196654_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196654_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196654_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196654_t1.sdf

Formula	C₂₂H₁₉N₃S
MW	357.47
InChIKey	LQBBHNGDCLWFLL-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	5.9621
PSA	65.52
MR	110.761
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.84545
PM7_Total_Energy_ev	-3692.88404
PM7_Electronic_Energy_ev	-30444.19191
PM7_Dipole_Debye	3.19486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.289
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	373.03
PM7_COSMO_Volue_cubic_ang	433.21
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	8.289
PM7_Energy_Gap_ev	7.288
PM7_Global_Hardness_ev	3.644
PM7_Global_Softness_ev	0.27442371020856204
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-0.911
PM7_Electrophilicity_ev	2.960486416026345
OPENEYE_Name	(2~{E})-~{N}-(p-tolyl)-2-(p-tolylimino)-1,4-benzothiazin-3-amine
SMILES	c1ccc2c(c1)nc(c(=Nc3ccc(cc3)C)s2)Nc4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)Nc1nc2ccccc2s/c/1=N/c1ccc(cc1)C
InChI	1/C22H19N3S/c1-15-7-11-17(12-8-15)23-21-22(24-18-13-9-16(2)10-14-18)26-20-6-4-3-5-19(20)25-21/h3-14H,1-2H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H19N3S/c1-15-7-11-17(12-8-15)23-21-22(24-18-13-9-16(2)10-14-18)26-20-6-4-3-5-19(20)25-21/h3-14H,1-2H3,(H,23,25)/b24-22+
AuxInfo	1/1/N:21,22,1,2,11,12,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19,20,23,24,25,26/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;s3d4;s5d6;s7d8;s9d10;d11;d12s17;;s19;s13;s14;s15s19;s16w20;s17d19;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;/rC:;0,1.0056,0;3.4731,-3.0106,0;5.2081,-3.0107,0;3.4711,4.0208,0;5.2061,4.0213,0;3.4732,-2.0054,0;5.2082,-2.0055,0;3.4714,3.0156,0;5.2064,3.0161,0;.8679,-.4977,0;.8679,1.5135,0;4.3406,-3.5082,0;4.3384,4.5186,0;4.3407,-1.4978,0;4.3391,2.5082,0;1.7371,0,0;1.7358,1.0056,0;3.4748,.0023,0;3.4735,1.0079,0;4.3405,-4.5082,0;4.3381,5.5186,0;4.3408,-.4978,0;4.3394,1.5082,0;2.6038,-.4989,0;2.6012,1.5123,0;-.4326,-.2506,0;-.4337,1.2543,0;3.0404,-3.2612,0;5.6407,-3.2614,0;3.0384,4.2713,0;5.6387,4.2721,0;3.0394,-1.7566,0;5.6419,-1.7568,0;3.0377,2.7667,0;5.6402,2.7676,0;.8677,-.9977,0;.8679,2.0135,0;4.8405,-4.5082,0;3.8405,-4.5081,0;4.3405,-5.0082,0;3.8381,5.5184,0;4.8381,5.5187,0;4.338,6.0186,0;4.7738,-.2478,0;
Duplicates	CHEMBL5196654_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196654_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196654_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196654_t1.sdf