CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3218_s0_p0 (1122)

Formula C₁₆H₂₃N₃OS

MW 305.44

InChIKey PRLVTUNWOQKEAI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 4.1851

PSA 61.21

MR 98.64

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.97294

PM7_Total_Energy_ev -3306.36407

PM7_Electronic_Energy_ev -26397.37322

PM7_Dipole_Debye 2.24626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 320.59

PM7_COSMO_Volue_cubic_ang 381.99

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 2.7171101055344216

OPENEYE_Name (2~{E})-2-~{tert}-butylimino-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one

SMILES c1ccc(cc1)N2C(=O)N(C(=NC(C)(C)C)SC2)C(C)C

Canonical_SMILES CC(N1/C(=NC(C)(C)C)/SCN(C1=O)c1ccccc1)C

InChI 1/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3

InChI_3D 1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14+

AuxInfo 1/0/N:10,11,12,13,14,1,2,3,4,5,9,15,6,7,8,16,17,18,19,20,21/E:(1,2)(3,4,5)(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s10s11;s12s13s14;w7s16;s6s8s9;s7s8s15;d8;s7s9;s1;s2;s3;s4;s5;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:3.4724,-1.0115,0;2.6071,-1.5128,0;3.4767,-.0115,0;1.7373,-1.0089,0;2.607,.4924,0;1.7328,-.0038,0;-.8675,1.5027,0;;.8675,1.5027,0;-2.883,.4856,0;-1.8805,-1.245,0;-1.7409,4.0001,0;-2.7379,2.9972,0;-.738,3.0031,0;-2.3818,-.3797,0;-1.7379,3.0001,0;-1.735,2.0001,0;.8675,.4975,0;-.8675,.4975,0;0,-1,0;0,2.0104,0;3.905,-1.2621,0;2.6071,-2.0128,0;3.9105,.2373,0;1.3046,-1.2595,0;2.6092,.9924,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.3157,.235,0;-2.4504,.7362,0;-3.1337,.9183,0;-1.4479,-.9944,0;-2.3132,-1.4956,0;-1.6299,-1.6776,0;-1.2409,4.0016,0;-2.2409,3.9987,0;-1.7424,4.5001,0;-2.7394,3.4972,0;-2.7365,2.4972,0;-3.2379,2.9957,0;-.7394,3.5031,0;-.7365,2.5031,0;-.238,3.0046,0;-2.8144,-.6303,0;

Duplicates ChEBI3218_s0_p0;ChEBI39380_p0;ChEBI39381_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3218_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3218_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3218_s0_p0.sdf

Formula	C₁₆H₂₃N₃OS
MW	305.44
InChIKey	PRLVTUNWOQKEAI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	4.1851
PSA	61.21
MR	98.64
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.97294
PM7_Total_Energy_ev	-3306.36407
PM7_Electronic_Energy_ev	-26397.37322
PM7_Dipole_Debye	2.24626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	320.59
PM7_COSMO_Volue_cubic_ang	381.99
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	2.7171101055344216
OPENEYE_Name	(2~{E})-2-~{tert}-butylimino-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one
SMILES	c1ccc(cc1)N2C(=O)N(C(=NC(C)(C)C)SC2)C(C)C
Canonical_SMILES	CC(N1/C(=NC(C)(C)C)/SCN(C1=O)c1ccccc1)C
InChI	1/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
InChI_3D	1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14+
AuxInfo	1/0/N:10,11,12,13,14,1,2,3,4,5,9,15,6,7,8,16,17,18,19,20,21/E:(1,2)(3,4,5)(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s10s11;s12s13s14;w7s16;s6s8s9;s7s8s15;d8;s7s9;s1;s2;s3;s4;s5;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:3.4724,-1.0115,0;2.6071,-1.5128,0;3.4767,-.0115,0;1.7373,-1.0089,0;2.607,.4924,0;1.7328,-.0038,0;-.8675,1.5027,0;;.8675,1.5027,0;-2.883,.4856,0;-1.8805,-1.245,0;-1.7409,4.0001,0;-2.7379,2.9972,0;-.738,3.0031,0;-2.3818,-.3797,0;-1.7379,3.0001,0;-1.735,2.0001,0;.8675,.4975,0;-.8675,.4975,0;0,-1,0;0,2.0104,0;3.905,-1.2621,0;2.6071,-2.0128,0;3.9105,.2373,0;1.3046,-1.2595,0;2.6092,.9924,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.3157,.235,0;-2.4504,.7362,0;-3.1337,.9183,0;-1.4479,-.9944,0;-2.3132,-1.4956,0;-1.6299,-1.6776,0;-1.2409,4.0016,0;-2.2409,3.9987,0;-1.7424,4.5001,0;-2.7394,3.4972,0;-2.7365,2.4972,0;-3.2379,2.9957,0;-.7394,3.5031,0;-.7365,2.5031,0;-.238,3.0046,0;-2.8144,-.6303,0;
Duplicates	ChEBI3218_s0_p0;ChEBI39380_p0;ChEBI39381_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3218_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3218_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3218_s0_p0.sdf