CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188830_p7 (103113)

Formula C₁₉H₂₂ClN₄S

MW 373.92

InChIKey WLMKLKVMNYSQDC-CXBQUQJNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.4464

PSA 61.7

MR 113.908

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 220.54502

PM7_Total_Energy_ev -3811.98991

PM7_Electronic_Energy_ev -30547.17447

PM7_Dipole_Debye 9.29445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.13

PM7_LUMO_Energy_ev -4.174

PM7_COSMO_Area_square_ang 386.05

PM7_COSMO_Volue_cubic_ang 440.87

PM7_Electron_Affinity_ev 4.174

PM7_Ionization_Energy_ev 11.13

PM7_Energy_Gap_ev 6.956

PM7_Global_Hardness_ev 3.478

PM7_Global_Softness_ev 0.2875215641173088

PM7_Chemical_Potential_ev -7.652

PM7_Electronigativity_ev 7.652

PM7_Back_Donation_Energy_ev -0.8695

PM7_Electrophilicity_ev 8.417640023001725

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

SMILES c1cc(ccc1C[NH+]2CCN(CC2)c3c4cc(sc4ncn3)CC)Cl

Canonical_SMILES CCc1sc2c(c1)c(ncn2)N1CC[NH+](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/p+1/fC19H22ClN4S/h23H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNN+SClHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:3.6211,-5.4342,0;2.2936,-6.5513,0;4.2684,-6.2034,0;2.9408,-7.3205,0;2.6938,-.3125,0;0,1.0058,0;1.736,-.0012,0;2.6371,-5.6121,0;3.9315,-7.1504,0;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;1.9932,-4.847,0;4.2858,.5024,0;;.868,1.5138,0;.8675,-1.4978,0;.8664,-3.508,0;2.6938,1.3169,0;4.5753,-7.9155,0;3.7908,-4.9639,0;1.8012,-6.6381,0;4.7604,-6.1144,0;2.7691,-7.79,0;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;1.6106,-5.1689,0;2.3758,-4.5251,0;4.2858,1.0024,0;4.2858,.0024,0;.5441,-3.8902,0;

Duplicates ChEBI188830_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188830_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188830_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188830_p7.sdf

Formula	C₁₉H₂₂ClN₄S
MW	373.92
InChIKey	WLMKLKVMNYSQDC-CXBQUQJNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.4464
PSA	61.7
MR	113.908
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	220.54502
PM7_Total_Energy_ev	-3811.98991
PM7_Electronic_Energy_ev	-30547.17447
PM7_Dipole_Debye	9.29445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.13
PM7_LUMO_Energy_ev	-4.174
PM7_COSMO_Area_square_ang	386.05
PM7_COSMO_Volue_cubic_ang	440.87
PM7_Electron_Affinity_ev	4.174
PM7_Ionization_Energy_ev	11.13
PM7_Energy_Gap_ev	6.956
PM7_Global_Hardness_ev	3.478
PM7_Global_Softness_ev	0.2875215641173088
PM7_Chemical_Potential_ev	-7.652
PM7_Electronigativity_ev	7.652
PM7_Back_Donation_Energy_ev	-0.8695
PM7_Electrophilicity_ev	8.417640023001725
OPENEYE_Name	4-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-6-ethyl-thieno[2,3-d]pyrimidine
SMILES	c1cc(ccc1C[NH+]2CCN(CC2)c3c4cc(sc4ncn3)CC)Cl
Canonical_SMILES	CCc1sc2c(c1)c(ncn2)N1CC[NH+](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/p+1/fC19H22ClN4S/h23H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNN+SClHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:3.6211,-5.4342,0;2.2936,-6.5513,0;4.2684,-6.2034,0;2.9408,-7.3205,0;2.6938,-.3125,0;0,1.0058,0;1.736,-.0012,0;2.6371,-5.6121,0;3.9315,-7.1504,0;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;1.9932,-4.847,0;4.2858,.5024,0;;.868,1.5138,0;.8675,-1.4978,0;.8664,-3.508,0;2.6938,1.3169,0;4.5753,-7.9155,0;3.7908,-4.9639,0;1.8012,-6.6381,0;4.7604,-6.1144,0;2.7691,-7.79,0;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;1.6106,-5.1689,0;2.3758,-4.5251,0;4.2858,1.0024,0;4.2858,.0024,0;.5441,-3.8902,0;
Duplicates	ChEBI188830_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188830_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188830_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188830_p7.sdf