CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1263 (307)

Formula C₁₈H₁₉N₃S₂

MW 341.49

InChIKey SGJOGZCAZRQAMZ-SDRQFZCRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 5.0683

PSA 105.34

MR 100.266

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.93842

PM7_Total_Energy_ev -3379.88012

PM7_Electronic_Energy_ev -25379.07019

PM7_Dipole_Debye 4.64415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.203

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 358.31

PM7_COSMO_Volue_cubic_ang 395.49

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 8.203

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -4.4135

PM7_Electronigativity_ev 4.4135

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 2.5701256432246997

OPENEYE_Name 2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-amine

SMILES c1ccc(cc1)CCSc2nc(c3c4c(sc3n2)CCCC4)N

Canonical_SMILES Nc1nc(SCCc2ccccc2)nc2c1c1CCCCc1s2

InChI 1/C18H19N3S2/c19-16-15-13-8-4-5-9-14(13)23-17(15)21-18(20-16)22-11-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,19,20,21)/f/h19H2

InChI_3D 1S/C18H19N3S2/c19-16-15-13-8-4-5-9-14(13)23-17(15)21-18(20-16)22-11-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,19,20,21)

AuxInfo 1/1/N:1,2,3,15,16,4,5,13,14,17,18,8,7,9,6,10,11,12,21,19,20,23,22/E:(2,3)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s6;;s7;s9;s13;s14s15;s8;s17;s10d12;d11s12;s10;s9s11;s12s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;/rC:-4.3523,-3.4889,0;-4.6582,-2.5368,0;-3.376,-3.7056,0;-3.981,-1.7939,0;-2.6988,-2.9628,0;1.9631,-.4291,0;2.9631,-.4326,0;-2.9979,-2.0031,0;3.2835,.528,0;1.2916,-1.175,0;1.6566,.5296,0;;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;-2.3242,-1.2641,0;-1.6505,-.5251,0;.3065,-.9587,0;.6786,.7423,0;1.5975,-2.1271,0;2.4666,1.122,0;-.9769,.2139,0;-4.6891,-3.8584,0;-5.1468,-2.4305,0;-3.2251,-4.1823,0;-4.134,-1.3179,0;-2.2107,-3.0712,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;-2.6937,-.9273,0;-1.9547,-1.601,0;-2.02,-.1883,0;-1.281,-.8619,0;2.0862,-2.2326,0;1.2617,-2.4975,0;

Duplicates ChEBI1263

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1263.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1263.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1263.sdf

Formula	C₁₈H₁₉N₃S₂
MW	341.49
InChIKey	SGJOGZCAZRQAMZ-SDRQFZCRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	5.0683
PSA	105.34
MR	100.266
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.93842
PM7_Total_Energy_ev	-3379.88012
PM7_Electronic_Energy_ev	-25379.07019
PM7_Dipole_Debye	4.64415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.203
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	358.31
PM7_COSMO_Volue_cubic_ang	395.49
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	8.203
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-4.4135
PM7_Electronigativity_ev	4.4135
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	2.5701256432246997
OPENEYE_Name	2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-amine
SMILES	c1ccc(cc1)CCSc2nc(c3c4c(sc3n2)CCCC4)N
Canonical_SMILES	Nc1nc(SCCc2ccccc2)nc2c1c1CCCCc1s2
InChI	1/C18H19N3S2/c19-16-15-13-8-4-5-9-14(13)23-17(15)21-18(20-16)22-11-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,19,20,21)/f/h19H2
InChI_3D	1S/C18H19N3S2/c19-16-15-13-8-4-5-9-14(13)23-17(15)21-18(20-16)22-11-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,19,20,21)
AuxInfo	1/1/N:1,2,3,15,16,4,5,13,14,17,18,8,7,9,6,10,11,12,21,19,20,23,22/E:(2,3)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s6;;s7;s9;s13;s14s15;s8;s17;s10d12;d11s12;s10;s9s11;s12s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;/rC:-4.3523,-3.4889,0;-4.6582,-2.5368,0;-3.376,-3.7056,0;-3.981,-1.7939,0;-2.6988,-2.9628,0;1.9631,-.4291,0;2.9631,-.4326,0;-2.9979,-2.0031,0;3.2835,.528,0;1.2916,-1.175,0;1.6566,.5296,0;;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;-2.3242,-1.2641,0;-1.6505,-.5251,0;.3065,-.9587,0;.6786,.7423,0;1.5975,-2.1271,0;2.4666,1.122,0;-.9769,.2139,0;-4.6891,-3.8584,0;-5.1468,-2.4305,0;-3.2251,-4.1823,0;-4.134,-1.3179,0;-2.2107,-3.0712,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;-2.6937,-.9273,0;-1.9547,-1.601,0;-2.02,-.1883,0;-1.281,-.8619,0;2.0862,-2.2326,0;1.2617,-2.4975,0;
Duplicates	ChEBI1263
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1263.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1263.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1263.sdf