CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110009_t1 (10797)

Formula C₁₇H₂₀N₂OS

MW 300.42

InChIKey SNSGPRRYIMZLQQ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 3.7038

PSA 71.05

MR 88.1117

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.87968

PM7_Total_Energy_ev -3203.05472

PM7_Electronic_Energy_ev -24097.39499

PM7_Dipole_Debye 5.39744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 322.61

PM7_COSMO_Volue_cubic_ang 379.63

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -5.049

PM7_Electronigativity_ev 5.049

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 3.0802804494925087

OPENEYE_Name 2-cyclopentylsulfanyl-4-(m-tolylmethyl)-1~{H}-pyrimidin-6-one

SMILES c1cc(cc(c1)Cc2cc(=O)[nH]c(n2)SC3CCCC3)C

Canonical_SMILES Cc1cccc(c1)Cc1cc(=O)[nH]c(n1)SC1CCCC1

InChI 1/C17H20N2OS/c1-12-5-4-6-13(9-12)10-14-11-16(20)19-17(18-14)21-15-7-2-3-8-15/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,18,19,20)/f/h19H

InChI_3D 1S/C17H20N2OS/c1-12-5-4-6-13(9-12)10-14-11-16(20)19-17(18-14)21-15-7-2-3-8-15/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,18,19,20)

AuxInfo 1/1/N:16,11,12,1,2,3,13,14,4,17,5,6,7,8,15,9,10,18,19,20,21/E:(2,3)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;s11;s11;s12;s13s14;s6;s7s8;s8d10;s9s10;d9;s10s15;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s19;/rC:-.0001,-4.0105,0;.8674,-4.508,0;-.0001,-3.0053,0;1.7349,-3.0053,0;;1.7349,-4.0105,0;.8674,-2.4976,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;4.0107,4.0571,0;3.2694,4.7307,0;3.6013,3.1432,0;2.3982,4.2307,0;2.6073,3.2526,0;2.6002,-4.5118,0;.8674,-1.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-4.2611,0;.8674,-5.008,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.4327,-.2506,0;4.3061,4.4605,0;4.443,3.8058,0;2.9769,5.1361,0;3.6423,5.0638,0;4.0764,2.9872,0;3.4954,2.6545,0;1.9227,4.0763,0;2.1955,4.6878,0;2.11,3.2008,0;2.3496,-4.9444,0;2.8508,-4.0791,0;3.0328,-4.7624,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;

Duplicates CHEMBL110009_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110009_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110009_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110009_t1.sdf

Formula	C₁₇H₂₀N₂OS
MW	300.42
InChIKey	SNSGPRRYIMZLQQ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	3.7038
PSA	71.05
MR	88.1117
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.87968
PM7_Total_Energy_ev	-3203.05472
PM7_Electronic_Energy_ev	-24097.39499
PM7_Dipole_Debye	5.39744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	322.61
PM7_COSMO_Volue_cubic_ang	379.63
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-5.049
PM7_Electronigativity_ev	5.049
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	3.0802804494925087
OPENEYE_Name	2-cyclopentylsulfanyl-4-(m-tolylmethyl)-1~{H}-pyrimidin-6-one
SMILES	c1cc(cc(c1)Cc2cc(=O)[nH]c(n2)SC3CCCC3)C
Canonical_SMILES	Cc1cccc(c1)Cc1cc(=O)[nH]c(n1)SC1CCCC1
InChI	1/C17H20N2OS/c1-12-5-4-6-13(9-12)10-14-11-16(20)19-17(18-14)21-15-7-2-3-8-15/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,18,19,20)/f/h19H
InChI_3D	1S/C17H20N2OS/c1-12-5-4-6-13(9-12)10-14-11-16(20)19-17(18-14)21-15-7-2-3-8-15/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,18,19,20)
AuxInfo	1/1/N:16,11,12,1,2,3,13,14,4,17,5,6,7,8,15,9,10,18,19,20,21/E:(2,3)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;s11;s11;s12;s13s14;s6;s7s8;s8d10;s9s10;d9;s10s15;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s19;/rC:-.0001,-4.0105,0;.8674,-4.508,0;-.0001,-3.0053,0;1.7349,-3.0053,0;;1.7349,-4.0105,0;.8674,-2.4976,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;4.0107,4.0571,0;3.2694,4.7307,0;3.6013,3.1432,0;2.3982,4.2307,0;2.6073,3.2526,0;2.6002,-4.5118,0;.8674,-1.4976,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;2.6023,1.5026,0;-.4327,-4.2611,0;.8674,-5.008,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-.4327,-.2506,0;4.3061,4.4605,0;4.443,3.8058,0;2.9769,5.1361,0;3.6423,5.0638,0;4.0764,2.9872,0;3.4954,2.6545,0;1.9227,4.0763,0;2.1955,4.6878,0;2.11,3.2008,0;2.3496,-4.9444,0;2.8508,-4.0791,0;3.0328,-4.7624,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;
Duplicates	CHEMBL110009_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110009_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110009_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110009_t1.sdf