CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105231_t1 (5423)

Formula C₂₀H₁₃N₃OS

MW 343.4

InChIKey OKQSDACRBIGDLT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 4.5713

PSA 78.4

MR 102.068

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.47769

PM7_Total_Energy_ev -3659.79176

PM7_Electronic_Energy_ev -27099.97612

PM7_Dipole_Debye 2.98696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 344.68

PM7_COSMO_Volue_cubic_ang 382.66

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 7.371

PM7_Global_Hardness_ev 3.6855

PM7_Global_Softness_ev 0.271333604666938

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -0.921375

PM7_Electrophilicity_ev 2.965717032967033

OPENEYE_Name 3-(2-naphthyl)-6-(3-thienyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one

SMILES c1ccc2cc(ccc2c1)c3c[nH]n4c3ncc(c4=O)c5ccsc5

Canonical_SMILES O=c1c(cnc2n1[nH]cc2c1ccc2c(c1)cccc2)c1cscc1

InChI 1/C20H13N3OS/c24-20-18(16-7-8-25-12-16)10-21-19-17(11-22-23(19)20)15-6-5-13-3-1-2-4-14(13)9-15/h1-12,22H

InChI_3D 1S/C20H13N3OS/c24-20-18(16-7-8-25-12-16)10-21-19-17(11-22-23(19)20)15-6-5-13-3-1-2-4-14(13)9-15/h1-12,22H

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,8,18,9,11,12,13,14,16,15,19,17,20,22,21,23,24,25/rA:38nCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d7;;d3s5;d4s8s12;s6d8;d9s14;s7d11;s15;;s16d18;s19;s9;d17s18;s17s20s21;d20;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s21;/rC:3.2653,-4.8709,0;2.2817,-4.6615,0;3.9329,-4.1257,0;1.9657,-3.7069,0;4.2955,-2.4281,0;3.9867,-1.4718,0;-1.7807,1.0922,0;2.3277,-2.0118,0;3.2858,.5022,0;-2.4509,1.8343,0;-.9739,2.4992,0;3.627,-3.1719,0;2.6431,-2.9637,0;3.0028,-1.2637,0;2.6938,-.3126,0;-.8675,1.5033,0;1.736,-.0013,0;;0,1.0058,0;.868,1.5137,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;.868,2.5137,0;-1.9573,2.7044,0;3.4203,-5.3463,0;1.9481,-5.0339,0;4.4219,-4.23,0;1.4767,-3.6028,0;4.7845,-2.5322,0;4.3214,-1.1004,0;-1.8833,.6028,0;1.8384,-1.909,0;3.7858,.5022,0;-2.9479,1.7797,0;-.6032,2.8348,0;-.4327,-.2506,0;2.8483,1.7923,0;

Duplicates CHEMBL105231_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105231_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105231_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105231_t1.sdf

Formula	C₂₀H₁₃N₃OS
MW	343.4
InChIKey	OKQSDACRBIGDLT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	4.5713
PSA	78.4
MR	102.068
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.47769
PM7_Total_Energy_ev	-3659.79176
PM7_Electronic_Energy_ev	-27099.97612
PM7_Dipole_Debye	2.98696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	344.68
PM7_COSMO_Volue_cubic_ang	382.66
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	7.371
PM7_Global_Hardness_ev	3.6855
PM7_Global_Softness_ev	0.271333604666938
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-0.921375
PM7_Electrophilicity_ev	2.965717032967033
OPENEYE_Name	3-(2-naphthyl)-6-(3-thienyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one
SMILES	c1ccc2cc(ccc2c1)c3c[nH]n4c3ncc(c4=O)c5ccsc5
Canonical_SMILES	O=c1c(cnc2n1[nH]cc2c1ccc2c(c1)cccc2)c1cscc1
InChI	1/C20H13N3OS/c24-20-18(16-7-8-25-12-16)10-21-19-17(11-22-23(19)20)15-6-5-13-3-1-2-4-14(13)9-15/h1-12,22H
InChI_3D	1S/C20H13N3OS/c24-20-18(16-7-8-25-12-16)10-21-19-17(11-22-23(19)20)15-6-5-13-3-1-2-4-14(13)9-15/h1-12,22H
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,8,18,9,11,12,13,14,16,15,19,17,20,22,21,23,24,25/rA:38nCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d7;;d3s5;d4s8s12;s6d8;d9s14;s7d11;s15;;s16d18;s19;s9;d17s18;s17s20s21;d20;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s21;/rC:3.2653,-4.8709,0;2.2817,-4.6615,0;3.9329,-4.1257,0;1.9657,-3.7069,0;4.2955,-2.4281,0;3.9867,-1.4718,0;-1.7807,1.0922,0;2.3277,-2.0118,0;3.2858,.5022,0;-2.4509,1.8343,0;-.9739,2.4992,0;3.627,-3.1719,0;2.6431,-2.9637,0;3.0028,-1.2637,0;2.6938,-.3126,0;-.8675,1.5033,0;1.736,-.0013,0;;0,1.0058,0;.868,1.5137,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;.868,2.5137,0;-1.9573,2.7044,0;3.4203,-5.3463,0;1.9481,-5.0339,0;4.4219,-4.23,0;1.4767,-3.6028,0;4.7845,-2.5322,0;4.3214,-1.1004,0;-1.8833,.6028,0;1.8384,-1.909,0;3.7858,.5022,0;-2.9479,1.7797,0;-.6032,2.8348,0;-.4327,-.2506,0;2.8483,1.7923,0;
Duplicates	CHEMBL105231_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105231_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105231_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105231_t1.sdf