CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193645_t1 (2536159)

Formula C₁₆H₂₅N₅O₂S

MW 351.47

InChIKey QDYWCSBUABFPPK-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 1.7727

PSA 106.63

MR 102.194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.39572

PM7_Total_Energy_ev -4001.20986

PM7_Electronic_Energy_ev -32257.36106

PM7_Dipole_Debye 6.34006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -0.206

PM7_COSMO_Area_square_ang 370.1

PM7_COSMO_Volue_cubic_ang 423.43

PM7_Electron_Affinity_ev 0.206

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -4.4975

PM7_Electronigativity_ev 4.4975

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 2.3566941920074567

OPENEYE_Name ~{N}-[(3~{R})-1-(3-isopropyl-1~{H}-pyrazole-5-carbonyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide

SMILES c1c([nH]nc1C(C)C)C(=O)N2CCC(C2)NC(=O)N3CCSCC3

Canonical_SMILES O=C(N1CCSCC1)N[C@@H]1CCN(C1)C(=O)c1[nH]nc(c1)C(C)C

InChI 1/C16H25N5O2S/c1-11(2)13-9-14(19-18-13)15(22)21-4-3-12(10-21)17-16(23)20-5-7-24-8-6-20/h9,11-12H,3-8,10H2,1-2H3,(H,17,23)(H,18,19)/f/h17,19H

InChI_3D 1S/C16H25N5O2S/c1-11(2)13-9-14(19-18-13)15(22)21-4-3-12(10-21)17-16(23)20-5-7-24-8-6-20/h9,11-12H,3-8,10H2,1-2H3,(H,17,23)(H,18,19)/t12-/m1/s1

AuxInfo 1/1/N:14,15,6,7,8,9,11,12,1,10,16,13,3,2,4,5,21,18,17,20,19,22,23,24/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;;s8;s9;s6s10;;;s3s14s15;s2;d3s17;s4s7s10;s5s8s9;s5s13;d4;d5;s11s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s21;/rC:6.3997,-3.5053,0;5.6541,-2.8366,0;7.2633,-3.0014,0;4.6766,-3.0476,0;.8675,-1.4975,0;3.3427,-.8262,0;4.2082,-1.327,0;;1.735,0,0;3.0062,-2.4128,0;0,1.0052,0;1.735,1.0052,0;2.5996,-1.4975,0;7.7721,-4.3209,0;8.5828,-2.4926,0;8.1775,-3.4068,0;6.0575,-1.9199,0;7.0568,-2.0226,0;4.0051,-2.3066,0;.8675,-.4975,0;1.7335,-1.9975,0;4.3706,-3.9996,0;.0015,-1.9975,0;.8675,1.5129,0;6.349,-4.0028,0;2.9709,-.4919,0;3.6367,-.4217,0;4.4111,-.87,0;4.6842,-1.4801,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;3.1104,-2.9018,0;2.5306,-2.5673,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.3053,-1.0932,0;7.3151,-4.1183,0;8.2292,-4.5236,0;7.5695,-4.778,0;9.0399,-2.6953,0;8.1258,-2.2899,0;8.7855,-2.0355,0;8.6346,-3.6095,0;5.8061,-1.4877,0;1.7335,-2.4975,0;

Duplicates CHEMBL5193645_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193645_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193645_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193645_t1.sdf

Formula	C₁₆H₂₅N₅O₂S
MW	351.47
InChIKey	QDYWCSBUABFPPK-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	1.7727
PSA	106.63
MR	102.194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.39572
PM7_Total_Energy_ev	-4001.20986
PM7_Electronic_Energy_ev	-32257.36106
PM7_Dipole_Debye	6.34006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-0.206
PM7_COSMO_Area_square_ang	370.1
PM7_COSMO_Volue_cubic_ang	423.43
PM7_Electron_Affinity_ev	0.206
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-4.4975
PM7_Electronigativity_ev	4.4975
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	2.3566941920074567
OPENEYE_Name	~{N}-[(3~{R})-1-(3-isopropyl-1~{H}-pyrazole-5-carbonyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide
SMILES	c1c([nH]nc1C(C)C)C(=O)N2CCC(C2)NC(=O)N3CCSCC3
Canonical_SMILES	O=C(N1CCSCC1)N[C@@H]1CCN(C1)C(=O)c1[nH]nc(c1)C(C)C
InChI	1/C16H25N5O2S/c1-11(2)13-9-14(19-18-13)15(22)21-4-3-12(10-21)17-16(23)20-5-7-24-8-6-20/h9,11-12H,3-8,10H2,1-2H3,(H,17,23)(H,18,19)/f/h17,19H
InChI_3D	1S/C16H25N5O2S/c1-11(2)13-9-14(19-18-13)15(22)21-4-3-12(10-21)17-16(23)20-5-7-24-8-6-20/h9,11-12H,3-8,10H2,1-2H3,(H,17,23)(H,18,19)/t12-/m1/s1
AuxInfo	1/1/N:14,15,6,7,8,9,11,12,1,10,16,13,3,2,4,5,21,18,17,20,19,22,23,24/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;;s8;s9;s6s10;;;s3s14s15;s2;d3s17;s4s7s10;s5s8s9;s5s13;d4;d5;s11s12;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s21;/rC:6.3997,-3.5053,0;5.6541,-2.8366,0;7.2633,-3.0014,0;4.6766,-3.0476,0;.8675,-1.4975,0;3.3427,-.8262,0;4.2082,-1.327,0;;1.735,0,0;3.0062,-2.4128,0;0,1.0052,0;1.735,1.0052,0;2.5996,-1.4975,0;7.7721,-4.3209,0;8.5828,-2.4926,0;8.1775,-3.4068,0;6.0575,-1.9199,0;7.0568,-2.0226,0;4.0051,-2.3066,0;.8675,-.4975,0;1.7335,-1.9975,0;4.3706,-3.9996,0;.0015,-1.9975,0;.8675,1.5129,0;6.349,-4.0028,0;2.9709,-.4919,0;3.6367,-.4217,0;4.4111,-.87,0;4.6842,-1.4801,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;3.1104,-2.9018,0;2.5306,-2.5673,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.3053,-1.0932,0;7.3151,-4.1183,0;8.2292,-4.5236,0;7.5695,-4.778,0;9.0399,-2.6953,0;8.1258,-2.2899,0;8.7855,-2.0355,0;8.6346,-3.6095,0;5.8061,-1.4877,0;1.7335,-2.4975,0;
Duplicates	CHEMBL5193645_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193645_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193645_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193645_t1.sdf