CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100244_s0_p0 (264)

Formula C₁₇H₂₄N₂S

MW 288.45

InChIKey JHWYBQOJPBQFAX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 3.9679

PSA 34.72

MR 90.262

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.65008

PM7_Total_Energy_ev -2960.22961

PM7_Electronic_Energy_ev -24432.92269

PM7_Dipole_Debye 3.6734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.342

PM7_LUMO_Energy_ev 0.095

PM7_COSMO_Area_square_ang 302.11

PM7_COSMO_Volue_cubic_ang 389.73

PM7_Electron_Affinity_ev -0.095

PM7_Ionization_Energy_ev 8.342

PM7_Energy_Gap_ev 8.437

PM7_Global_Hardness_ev 4.2185

PM7_Global_Softness_ev 0.23705108450871162

PM7_Chemical_Potential_ev -4.1235

PM7_Electronigativity_ev 4.1235

PM7_Back_Donation_Energy_ev -1.054625

PM7_Electrophilicity_ev 2.0153196930188457

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

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

Canonical_SMILES CN([C@@H](c1sccc1C)Cc1ccccc1N(C)C)C

InChI 1/C17H24N2S/c1-13-10-11-20-17(13)16(19(4)5)12-14-8-6-7-9-15(14)18(2)3/h6-11,16H,12H2,1-5H3

InChI_3D 1S/C17H24N2S/c1-13-10-11-20-17(13)16(19(4)5)12-14-8-6-7-9-15(14)18(2)3/h6-11,16H,12H2,1-5H3/t16-/m1/s1

AuxInfo 1/0/N:11,12,13,14,15,1,2,3,4,5,6,16,8,7,9,17,10,18,19,20/E:(2,3)(4,5)/rA:44cCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s8;;;;;s7;s10s16;s9s12s13;s14s15s17;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:5.3267,3.1661,0;6.0729,2.5003,0;4.3752,2.8584,0;5.8654,1.5168,0;;-.3065,.9518,0;4.1678,1.8749,0;1.0015,0,0;4.9118,1.199,0;1.3133,.9518,0;1.5883,-.8097,0;5.4496,-.4474,0;3.7548,-.0899,0;2.6273,2.9532,0;.9793,2.4203,0;3.2163,1.5672,0;2.2648,1.2595,0;4.7054,.2206,0;1.9571,2.211,0;.5008,1.5426,0;5.4299,3.6554,0;6.5479,2.6562,0;4.0036,3.1929,0;6.2385,1.1839,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;5.7836,-.0753,0;5.1156,-.8195,0;5.8217,-.7814,0;3.9101,-.5652,0;3.5996,.3854,0;3.2795,-.2452,0;2.9984,2.6181,0;2.2562,3.2883,0;2.9624,3.3243,0;.8746,1.9313,0;1.0839,2.9092,0;.4903,2.5249,0;3.3701,1.0914,0;3.0624,2.0429,0;2.4186,.7837,0;

Duplicates CHEMBL100244_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p0.sdf

Formula	C₁₇H₂₄N₂S
MW	288.45
InChIKey	JHWYBQOJPBQFAX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	3.9679
PSA	34.72
MR	90.262
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.65008
PM7_Total_Energy_ev	-2960.22961
PM7_Electronic_Energy_ev	-24432.92269
PM7_Dipole_Debye	3.6734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.342
PM7_LUMO_Energy_ev	0.095
PM7_COSMO_Area_square_ang	302.11
PM7_COSMO_Volue_cubic_ang	389.73
PM7_Electron_Affinity_ev	-0.095
PM7_Ionization_Energy_ev	8.342
PM7_Energy_Gap_ev	8.437
PM7_Global_Hardness_ev	4.2185
PM7_Global_Softness_ev	0.23705108450871162
PM7_Chemical_Potential_ev	-4.1235
PM7_Electronigativity_ev	4.1235
PM7_Back_Donation_Energy_ev	-1.054625
PM7_Electrophilicity_ev	2.0153196930188457
OPENEYE_Name	2-[(2~{R})-2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-~{N},~{N}-dimethyl-aniline
SMILES	c1ccc(c(c1)CC(c2c(ccs2)C)N(C)C)N(C)C
Canonical_SMILES	CN([C@@H](c1sccc1C)Cc1ccccc1N(C)C)C
InChI	1/C17H24N2S/c1-13-10-11-20-17(13)16(19(4)5)12-14-8-6-7-9-15(14)18(2)3/h6-11,16H,12H2,1-5H3
InChI_3D	1S/C17H24N2S/c1-13-10-11-20-17(13)16(19(4)5)12-14-8-6-7-9-15(14)18(2)3/h6-11,16H,12H2,1-5H3/t16-/m1/s1
AuxInfo	1/0/N:11,12,13,14,15,1,2,3,4,5,6,16,8,7,9,17,10,18,19,20/E:(2,3)(4,5)/rA:44cCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s8;;;;;s7;s10s16;s9s12s13;s14s15s17;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:5.3267,3.1661,0;6.0729,2.5003,0;4.3752,2.8584,0;5.8654,1.5168,0;;-.3065,.9518,0;4.1678,1.8749,0;1.0015,0,0;4.9118,1.199,0;1.3133,.9518,0;1.5883,-.8097,0;5.4496,-.4474,0;3.7548,-.0899,0;2.6273,2.9532,0;.9793,2.4203,0;3.2163,1.5672,0;2.2648,1.2595,0;4.7054,.2206,0;1.9571,2.211,0;.5008,1.5426,0;5.4299,3.6554,0;6.5479,2.6562,0;4.0036,3.1929,0;6.2385,1.1839,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;5.7836,-.0753,0;5.1156,-.8195,0;5.8217,-.7814,0;3.9101,-.5652,0;3.5996,.3854,0;3.2795,-.2452,0;2.9984,2.6181,0;2.2562,3.2883,0;2.9624,3.3243,0;.8746,1.9313,0;1.0839,2.9092,0;.4903,2.5249,0;3.3701,1.0914,0;3.0624,2.0429,0;2.4186,.7837,0;
Duplicates	CHEMBL100244_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p0.sdf