CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103745_s0_p0 (3858)

Formula C₁₆H₂₂N₂S

MW 274.42

InChIKey CSGRUBUTNNAYGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 4.0166

PSA 43.51

MR 85.3607

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.03702

PM7_Total_Energy_ev -2810.62728

PM7_Electronic_Energy_ev -22138.12184

PM7_Dipole_Debye 4.21059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.962

PM7_LUMO_Energy_ev 0.087

PM7_COSMO_Area_square_ang 294.9

PM7_COSMO_Volue_cubic_ang 365.03

PM7_Electron_Affinity_ev -0.087

PM7_Ionization_Energy_ev 7.962

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -3.9375

PM7_Electronigativity_ev 3.9375

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 1.9261903652627657

OPENEYE_Name 2-[(2~{R})-2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-~{N}-methyl-aniline

SMILES c1ccc(c(c1)CC(c2c(ccs2)C)N(C)C)NC

Canonical_SMILES CNc1ccccc1C[C@H](c1sccc1C)N(C)C

InChI 1/C16H22N2S/c1-12-9-10-19-16(12)15(18(3)4)11-13-7-5-6-8-14(13)17-2/h5-10,15,17H,11H2,1-4H3

InChI_3D 1S/C16H22N2S/c1-12-9-10-19-16(12)15(18(3)4)11-13-7-5-6-8-14(13)17-2/h5-10,15,17H,11H2,1-4H3/t15-/m1/s1

AuxInfo 1/0/N:11,12,13,14,1,2,3,4,5,6,15,8,7,9,16,10,17,18,19/E:(3,4)/rA:41cCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s8;;;;s7;s10s15;s9s12;s13s14s16;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:6.754,3.6277,0;7.5001,2.9618,0;5.8025,3.3199,0;7.2926,1.9783,0;;-.3065,.9518,0;5.595,2.3364,0;1.0015,0,0;6.339,1.6606,0;1.3133,.9518,0;1.5883,-.8097,0;5.1821,.3716,0;3.3409,3.1839,0;1.6929,2.651,0;3.9299,1.7979,0;2.9784,1.4902,0;6.1326,.6821,0;2.6707,2.4417,0;.5008,1.5426,0;6.8572,4.1169,0;7.9752,3.1178,0;5.4309,3.6545,0;7.6657,1.6454,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;5.0268,.8469,0;5.3373,-.1037,0;4.7068,.2164,0;3.712,2.8489,0;2.9698,3.519,0;3.676,3.555,0;1.5882,2.1621,0;1.7975,3.1399,0;1.2039,2.7557,0;4.0837,1.3222,0;3.7761,2.2737,0;3.1322,1.0145,0;6.5047,.3481,0;

Duplicates CHEMBL103745_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103745_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103745_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103745_s0_p0.sdf

Formula	C₁₆H₂₂N₂S
MW	274.42
InChIKey	CSGRUBUTNNAYGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	4.0166
PSA	43.51
MR	85.3607
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.03702
PM7_Total_Energy_ev	-2810.62728
PM7_Electronic_Energy_ev	-22138.12184
PM7_Dipole_Debye	4.21059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.962
PM7_LUMO_Energy_ev	0.087
PM7_COSMO_Area_square_ang	294.9
PM7_COSMO_Volue_cubic_ang	365.03
PM7_Electron_Affinity_ev	-0.087
PM7_Ionization_Energy_ev	7.962
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-3.9375
PM7_Electronigativity_ev	3.9375
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	1.9261903652627657
OPENEYE_Name	2-[(2~{R})-2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-~{N}-methyl-aniline
SMILES	c1ccc(c(c1)CC(c2c(ccs2)C)N(C)C)NC
Canonical_SMILES	CNc1ccccc1C[C@H](c1sccc1C)N(C)C
InChI	1/C16H22N2S/c1-12-9-10-19-16(12)15(18(3)4)11-13-7-5-6-8-14(13)17-2/h5-10,15,17H,11H2,1-4H3
InChI_3D	1S/C16H22N2S/c1-12-9-10-19-16(12)15(18(3)4)11-13-7-5-6-8-14(13)17-2/h5-10,15,17H,11H2,1-4H3/t15-/m1/s1
AuxInfo	1/0/N:11,12,13,14,1,2,3,4,5,6,15,8,7,9,16,10,17,18,19/E:(3,4)/rA:41cCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s8;;;;s7;s10s15;s9s12;s13s14s16;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:6.754,3.6277,0;7.5001,2.9618,0;5.8025,3.3199,0;7.2926,1.9783,0;;-.3065,.9518,0;5.595,2.3364,0;1.0015,0,0;6.339,1.6606,0;1.3133,.9518,0;1.5883,-.8097,0;5.1821,.3716,0;3.3409,3.1839,0;1.6929,2.651,0;3.9299,1.7979,0;2.9784,1.4902,0;6.1326,.6821,0;2.6707,2.4417,0;.5008,1.5426,0;6.8572,4.1169,0;7.9752,3.1178,0;5.4309,3.6545,0;7.6657,1.6454,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;5.0268,.8469,0;5.3373,-.1037,0;4.7068,.2164,0;3.712,2.8489,0;2.9698,3.519,0;3.676,3.555,0;1.5882,2.1621,0;1.7975,3.1399,0;1.2039,2.7557,0;4.0837,1.3222,0;3.7761,2.2737,0;3.1322,1.0145,0;6.5047,.3481,0;
Duplicates	CHEMBL103745_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103745_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103745_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103745_s0_p0.sdf