CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193645_t0 (2536158)

Formula C₁₆H₂₅N₅O₂S

MW 351.47

InChIKey QDYWCSBUABFPPK-JLGFQASFNA-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 0.12

logP 1.7727

PSA 106.63

MR 102.194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.40735

PM7_Total_Energy_ev -4001.11371

PM7_Electronic_Energy_ev -32406.82828

PM7_Dipole_Debye 5.57994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -0.174

PM7_COSMO_Area_square_ang 370.6

PM7_COSMO_Volue_cubic_ang 437.26

PM7_Electron_Affinity_ev 0.174

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -4.4645

PM7_Electronigativity_ev 4.4645

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 2.322778260109544

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

SMILES c1c(n[nH]c1C(C)C)C(=O)N2CCC(C2)NC(=O)N3CCSCC3

Canonical_SMILES O=C(N1CCSCC1)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(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/h17-18H

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:s1;d1;s2;;;s6;;;;s8;s9;s6s10;;;s3s14s15;d2;s3s17;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;s18;s21;/rC:1.6985,-7.8126,0;1.6931,-6.8127,0;.7469,-8.1247,0;2.5008,-6.2231,0;.8675,-1.4975,0;2.7295,-3.642,0;3.1345,-4.5562,0;;1.735,0,0;1.5237,-4.7268,0;0,1.0052,0;1.735,1.0052,0;1.7335,-3.7475,0;-.7396,-9.486,0;1.1649,-10.0965,0;.2127,-9.7912,0;.7419,-6.5029,0;.154,-7.3175,0;2.3939,-5.2288,0;.8675,-.4975,0;1.7335,-1.9975,0;3.4153,-6.6277,0;.0015,-1.9975,0;.8675,1.5129,0;2.1042,-8.1049,0;2.6255,-3.1529,0;3.2051,-3.488,0;3.5675,-4.3061,0;3.4293,-4.9601,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;1.3202,-5.1836,0;1.0483,-4.5719,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.2363,-3.6948,0;-.587,-9.0098,0;-.8922,-9.9621,0;-1.2157,-9.3333,0;1.0123,-10.5726,0;1.6411,-10.2491,0;1.3176,-9.6203,0;.06,-10.2673,0;-.346,-7.3196,0;2.1665,-1.7475,0;

Duplicates CHEMBL5193645_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193645_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193645_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193645_t0.sdf

Formula	C₁₆H₂₅N₅O₂S
MW	351.47
InChIKey	QDYWCSBUABFPPK-JLGFQASFNA-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	0.12
logP	1.7727
PSA	106.63
MR	102.194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.40735
PM7_Total_Energy_ev	-4001.11371
PM7_Electronic_Energy_ev	-32406.82828
PM7_Dipole_Debye	5.57994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-0.174
PM7_COSMO_Area_square_ang	370.6
PM7_COSMO_Volue_cubic_ang	437.26
PM7_Electron_Affinity_ev	0.174
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-4.4645
PM7_Electronigativity_ev	4.4645
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	2.322778260109544
OPENEYE_Name	~{N}-[(3~{R})-1-(5-isopropyl-1~{H}-pyrazole-3-carbonyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide
SMILES	c1c(n[nH]c1C(C)C)C(=O)N2CCC(C2)NC(=O)N3CCSCC3
Canonical_SMILES	O=C(N1CCSCC1)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(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/h17-18H
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:s1;d1;s2;;;s6;;;;s8;s9;s6s10;;;s3s14s15;d2;s3s17;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;s18;s21;/rC:1.6985,-7.8126,0;1.6931,-6.8127,0;.7469,-8.1247,0;2.5008,-6.2231,0;.8675,-1.4975,0;2.7295,-3.642,0;3.1345,-4.5562,0;;1.735,0,0;1.5237,-4.7268,0;0,1.0052,0;1.735,1.0052,0;1.7335,-3.7475,0;-.7396,-9.486,0;1.1649,-10.0965,0;.2127,-9.7912,0;.7419,-6.5029,0;.154,-7.3175,0;2.3939,-5.2288,0;.8675,-.4975,0;1.7335,-1.9975,0;3.4153,-6.6277,0;.0015,-1.9975,0;.8675,1.5129,0;2.1042,-8.1049,0;2.6255,-3.1529,0;3.2051,-3.488,0;3.5675,-4.3061,0;3.4293,-4.9601,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;1.3202,-5.1836,0;1.0483,-4.5719,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.2363,-3.6948,0;-.587,-9.0098,0;-.8922,-9.9621,0;-1.2157,-9.3333,0;1.0123,-10.5726,0;1.6411,-10.2491,0;1.3176,-9.6203,0;.06,-10.2673,0;-.346,-7.3196,0;2.1665,-1.7475,0;
Duplicates	CHEMBL5193645_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193645_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193645_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193645_t0.sdf