CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199668 (2542654)

Formula C₂₁H₁₇NOS

MW 331.43

InChIKey KRVCFUIIHSBTLF-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 6.1029

PSA 46.56

MR 104.114

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.60261

PM7_Total_Energy_ev -3466.10518

PM7_Electronic_Energy_ev -25835.76779

PM7_Dipole_Debye 2.5624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.64

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 354.16

PM7_COSMO_Volue_cubic_ang 395.01

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 7.64

PM7_Energy_Gap_ev 7.218

PM7_Global_Hardness_ev 3.609

PM7_Global_Softness_ev 0.2770850651149903

PM7_Chemical_Potential_ev -4.031

PM7_Electronigativity_ev 4.031

PM7_Back_Donation_Energy_ev -0.90225

PM7_Electrophilicity_ev 2.251172208367969

OPENEYE_Name 2-[1-(4-methoxyphenyl)vinyl]-10~{H}-phenothiazine

SMILES c1ccc2c(c1)Nc3cc(ccc3S2)C(=C)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)C(=C)c1ccc2c(c1)Nc1c(S2)cccc1

InChI 1/C21H17NOS/c1-14(15-7-10-17(23-2)11-8-15)16-9-12-21-19(13-16)22-18-5-3-4-6-20(18)24-21/h3-13,22H,1H2,2H3

InChI_3D 1S/C21H17NOS/c1-14(15-7-10-17(23-2)11-8-15)16-9-12-21-19(13-16)22-18-5-3-4-6-20(18)24-21/h3-13,22H,1H2,2H3

AuxInfo 1/0/N:19,21,1,2,6,9,3,4,5,7,8,10,11,20,12,13,16,14,15,17,18,22,23,24/E:(7,8)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5d11;d6;s11;s7d8;d9s14;s10d15;;s12s13d19;;s14s15;s16s21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s21;s21;s21;s22;/rC:;0,-1.0057,0;5.2158,2.7503,0;6.9508,2.7491,0;5.2158,-1.0053,0;.8679,.5079,0;5.2165,3.7555,0;6.9515,3.7543,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;6.083,2.2522,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;6.0843,4.2626,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.9475,.0016,0;6.0818,.5022,0;5.2193,5.7632,0;2.6012,.5067,0;6.085,5.2626,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;4.783,2.5,0;7.3833,2.4982,0;5.6486,-1.2557,0;.8679,1.0079,0;4.7829,4.0045,0;7.3854,4.0027,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;6.9471,-.4984,0;7.3806,.2513,0;4.969,5.3304,0;5.4696,6.196,0;4.7865,6.0135,0;2.5999,1.0067,0;

Duplicates CHEMBL5199668

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199668.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199668.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199668.sdf

Formula	C₂₁H₁₇NOS
MW	331.43
InChIKey	KRVCFUIIHSBTLF-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	6.1029
PSA	46.56
MR	104.114
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.60261
PM7_Total_Energy_ev	-3466.10518
PM7_Electronic_Energy_ev	-25835.76779
PM7_Dipole_Debye	2.5624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.64
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	354.16
PM7_COSMO_Volue_cubic_ang	395.01
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	7.64
PM7_Energy_Gap_ev	7.218
PM7_Global_Hardness_ev	3.609
PM7_Global_Softness_ev	0.2770850651149903
PM7_Chemical_Potential_ev	-4.031
PM7_Electronigativity_ev	4.031
PM7_Back_Donation_Energy_ev	-0.90225
PM7_Electrophilicity_ev	2.251172208367969
OPENEYE_Name	2-[1-(4-methoxyphenyl)vinyl]-10~{H}-phenothiazine
SMILES	c1ccc2c(c1)Nc3cc(ccc3S2)C(=C)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)C(=C)c1ccc2c(c1)Nc1c(S2)cccc1
InChI	1/C21H17NOS/c1-14(15-7-10-17(23-2)11-8-15)16-9-12-21-19(13-16)22-18-5-3-4-6-20(18)24-21/h3-13,22H,1H2,2H3
InChI_3D	1S/C21H17NOS/c1-14(15-7-10-17(23-2)11-8-15)16-9-12-21-19(13-16)22-18-5-3-4-6-20(18)24-21/h3-13,22H,1H2,2H3
AuxInfo	1/0/N:19,21,1,2,6,9,3,4,5,7,8,10,11,20,12,13,16,14,15,17,18,22,23,24/E:(7,8)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5d11;d6;s11;s7d8;d9s14;s10d15;;s12s13d19;;s14s15;s16s21;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s21;s21;s21;s22;/rC:;0,-1.0057,0;5.2158,2.7503,0;6.9508,2.7491,0;5.2158,-1.0053,0;.8679,.5079,0;5.2165,3.7555,0;6.9515,3.7543,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;6.083,2.2522,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;6.0843,4.2626,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.9475,.0016,0;6.0818,.5022,0;5.2193,5.7632,0;2.6012,.5067,0;6.085,5.2626,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;4.783,2.5,0;7.3833,2.4982,0;5.6486,-1.2557,0;.8679,1.0079,0;4.7829,4.0045,0;7.3854,4.0027,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;6.9471,-.4984,0;7.3806,.2513,0;4.969,5.3304,0;5.4696,6.196,0;4.7865,6.0135,0;2.5999,1.0067,0;
Duplicates	CHEMBL5199668
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199668.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199668.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199668.sdf