CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188830_p0 (103112)

Formula C₁₉H₂₁ClN₄S

MW 372.91

InChIKey WLMKLKVMNYSQDC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.2322

PSA 60.5

MR 112.945

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.3375

PM7_Total_Energy_ev -3804.83967

PM7_Electronic_Energy_ev -30104.48381

PM7_Dipole_Debye 4.20045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 384.53

PM7_COSMO_Volue_cubic_ang 436.2

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 2.808769827147941

OPENEYE_Name 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-ethyl-thieno[2,3-d]pyrimidine

SMILES c1cc(ccc1CN2CCN(CC2)c3c4cc(sc4ncn3)CC)Cl

Canonical_SMILES CCc1cc2c(s1)ncnc2N1CCN(CC1)Cc1ccc(cc1)Cl

InChI 1/C19H21ClN4S/c1-2-16-11-17-18(21-13-22-19(17)25-16)24-9-7-23(8-10-24)12-14-3-5-15(20)6-4-14/h3-6,11,13H,2,7-10,12H2,1H3

InChI_3D 1S/C19H21ClN4S/c1-2-16-11-17-18(21-13-22-19(17)25-16)24-9-7-23(8-10-24)12-14-3-5-15(20)6-4-14/h3-6,11,13H,2,7-10,12H2,1H3

AuxInfo 1/0/N:17,19,1,2,3,4,15,16,13,14,5,18,6,8,9,10,7,11,12,25,20,21,23,22,24/E:(3,4)(5,6)(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCNNNNSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s1d2;s3d4;d5;d7;s7;;;s13;s14;;s8;s10s17;d6s11;s6d12;s11s13s14;s15s16s18;s10s12;s9;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:1.7326,-6.006,0;-.0024,-6.005,0;1.7321,-7.0112,0;-.0029,-7.0102,0;2.6938,-.3125,0;0,1.0058,0;1.736,-.0012,0;.8654,-5.508,0;.8643,-7.5184,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;1.7346,-1.9959,0;-.0002,-1.9949,0;1.7341,-3.001,0;-.0007,-3,0;5.2858,.5024,0;.8659,-4.508,0;4.2858,.5024,0;;.868,1.5138,0;.8675,-1.4978,0;.8664,-3.508,0;2.6938,1.3169,0;.8638,-8.5184,0;2.1654,-5.7555,0;-.4349,-5.7542,0;2.1657,-7.2601,0;-.4368,-7.2587,0;2.8483,-.788,0;-.4337,1.2545,0;1.905,-1.5258,0;2.2271,-2.0825,0;-.4927,-2.0811,0;-.1701,-1.5247,0;2.2264,-2.9134,0;1.9067,-3.4702,0;-.1738,-3.4691,0;-.4929,-2.912,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;.3659,-4.5077,0;1.3659,-4.5083,0;4.2858,1.0024,0;4.2858,.0024,0;

Duplicates ChEBI188830_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188830_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188830_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188830_p0.sdf

Formula	C₁₉H₂₁ClN₄S
MW	372.91
InChIKey	WLMKLKVMNYSQDC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.2322
PSA	60.5
MR	112.945
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.3375
PM7_Total_Energy_ev	-3804.83967
PM7_Electronic_Energy_ev	-30104.48381
PM7_Dipole_Debye	4.20045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	384.53
PM7_COSMO_Volue_cubic_ang	436.2
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	2.808769827147941
OPENEYE_Name	4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-ethyl-thieno[2,3-d]pyrimidine
SMILES	c1cc(ccc1CN2CCN(CC2)c3c4cc(sc4ncn3)CC)Cl
Canonical_SMILES	CCc1cc2c(s1)ncnc2N1CCN(CC1)Cc1ccc(cc1)Cl
InChI	1/C19H21ClN4S/c1-2-16-11-17-18(21-13-22-19(17)25-16)24-9-7-23(8-10-24)12-14-3-5-15(20)6-4-14/h3-6,11,13H,2,7-10,12H2,1H3
InChI_3D	1S/C19H21ClN4S/c1-2-16-11-17-18(21-13-22-19(17)25-16)24-9-7-23(8-10-24)12-14-3-5-15(20)6-4-14/h3-6,11,13H,2,7-10,12H2,1H3
AuxInfo	1/0/N:17,19,1,2,3,4,15,16,13,14,5,18,6,8,9,10,7,11,12,25,20,21,23,22,24/E:(3,4)(5,6)(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCNNNNSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;s1d2;s3d4;d5;d7;s7;;;s13;s14;;s8;s10s17;d6s11;s6d12;s11s13s14;s15s16s18;s10s12;s9;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:1.7326,-6.006,0;-.0024,-6.005,0;1.7321,-7.0112,0;-.0029,-7.0102,0;2.6938,-.3125,0;0,1.0058,0;1.736,-.0012,0;.8654,-5.508,0;.8643,-7.5184,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;1.7346,-1.9959,0;-.0002,-1.9949,0;1.7341,-3.001,0;-.0007,-3,0;5.2858,.5024,0;.8659,-4.508,0;4.2858,.5024,0;;.868,1.5138,0;.8675,-1.4978,0;.8664,-3.508,0;2.6938,1.3169,0;.8638,-8.5184,0;2.1654,-5.7555,0;-.4349,-5.7542,0;2.1657,-7.2601,0;-.4368,-7.2587,0;2.8483,-.788,0;-.4337,1.2545,0;1.905,-1.5258,0;2.2271,-2.0825,0;-.4927,-2.0811,0;-.1701,-1.5247,0;2.2264,-2.9134,0;1.9067,-3.4702,0;-.1738,-3.4691,0;-.4929,-2.912,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;.3659,-4.5077,0;1.3659,-4.5083,0;4.2858,1.0024,0;4.2858,.0024,0;
Duplicates	ChEBI188830_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188830_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188830_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188830_p0.sdf