CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190257_s0 (2532442)

Formula C₁₅H₁₆N₄S

MW 284.38

InChIKey RQRZBYPUFXKADM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 4.232

PSA 89.99

MR 85.3854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.83561

PM7_Total_Energy_ev -2979.40415

PM7_Electronic_Energy_ev -21323.90151

PM7_Dipole_Debye 3.3457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.02

PM7_LUMO_Energy_ev -1.847

PM7_COSMO_Area_square_ang 301.19

PM7_COSMO_Volue_cubic_ang 342.53

PM7_Electron_Affinity_ev 1.847

PM7_Ionization_Energy_ev 8.02

PM7_Energy_Gap_ev 6.173

PM7_Global_Hardness_ev 3.0865

PM7_Global_Softness_ev 0.3239915762190183

PM7_Chemical_Potential_ev -4.9335

PM7_Electronigativity_ev 4.9335

PM7_Back_Donation_Energy_ev -0.771625

PM7_Electrophilicity_ev 3.9428838895188725

OPENEYE_Name 2-[(1~{S})-1-methylpropyl]sulfanylpyrido[3,4-g]quinazolin-10-amine

SMILES c1cncc2c1c(c3c(c2)cnc(n3)SC(C)CC)N

Canonical_SMILES CC[C@@H](Sc1ncc2c(n1)c(N)c1c(c2)cncc1)C

InChI 1/C15H16N4S/c1-3-9(2)20-15-18-8-11-6-10-7-17-5-4-12(10)13(16)14(11)19-15/h4-9H,3,16H2,1-2H3

InChI_3D 1S/C15H16N4S/c1-3-9(2)20-15-18-8-11-6-10-7-17-5-4-12(10)13(16)14(11)19-15/h4-9H,3,16H2,1-2H3/t9-/m0/s1

AuxInfo 1/0/N:12,13,14,1,3,2,4,5,15,7,8,6,10,9,11,19,16,17,18,20/rA:36cCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHH/rB:;d1;;;s1;d2s4s6;s2d5;s8;d6s9;;;;s12;s13s14;s3d4;s5d11;d9s11;s10;s11s15;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s19;s19;/rC:-.8739,.5065,0;-2.6116,-1.5073,0;;-.8732,-1.5097,0;-4.3475,-1.5062,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;-3.4783,-1.0084,0;-3.4796,-.0028,0;-2.6142,.5039,0;-5.2154,-.0028,0;-8.7364,1.862,0;-5.7364,1.8707,0;-7.7364,1.8649,0;-6.7364,1.8678,0;.0004,-1.0081,0;-5.2154,-1.0084,0;-4.3475,.505,0;-2.6169,1.5039,0;-6.7335,.8678,0;-.8748,1.0065,0;-2.6121,-2.0073,0;.4332,.2497,0;-.8737,-2.0097,0;-4.3477,-2.0062,0;-8.7349,1.362,0;-8.7378,2.362,0;-9.2364,1.8606,0;-5.7378,2.3707,0;-5.7349,1.3707,0;-5.2364,1.8721,0;-7.7378,2.3649,0;-7.7349,1.3649,0;-6.7378,2.3678,0;-3.0505,1.7527,0;-2.1845,1.7551,0;

Duplicates CHEMBL5190257_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190257_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190257_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190257_s0.sdf

Formula	C₁₅H₁₆N₄S
MW	284.38
InChIKey	RQRZBYPUFXKADM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	4.232
PSA	89.99
MR	85.3854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.83561
PM7_Total_Energy_ev	-2979.40415
PM7_Electronic_Energy_ev	-21323.90151
PM7_Dipole_Debye	3.3457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.02
PM7_LUMO_Energy_ev	-1.847
PM7_COSMO_Area_square_ang	301.19
PM7_COSMO_Volue_cubic_ang	342.53
PM7_Electron_Affinity_ev	1.847
PM7_Ionization_Energy_ev	8.02
PM7_Energy_Gap_ev	6.173
PM7_Global_Hardness_ev	3.0865
PM7_Global_Softness_ev	0.3239915762190183
PM7_Chemical_Potential_ev	-4.9335
PM7_Electronigativity_ev	4.9335
PM7_Back_Donation_Energy_ev	-0.771625
PM7_Electrophilicity_ev	3.9428838895188725
OPENEYE_Name	2-[(1~{S})-1-methylpropyl]sulfanylpyrido[3,4-g]quinazolin-10-amine
SMILES	c1cncc2c1c(c3c(c2)cnc(n3)SC(C)CC)N
Canonical_SMILES	CC[C@@H](Sc1ncc2c(n1)c(N)c1c(c2)cncc1)C
InChI	1/C15H16N4S/c1-3-9(2)20-15-18-8-11-6-10-7-17-5-4-12(10)13(16)14(11)19-15/h4-9H,3,16H2,1-2H3
InChI_3D	1S/C15H16N4S/c1-3-9(2)20-15-18-8-11-6-10-7-17-5-4-12(10)13(16)14(11)19-15/h4-9H,3,16H2,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:12,13,14,1,3,2,4,5,15,7,8,6,10,9,11,19,16,17,18,20/rA:36cCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHH/rB:;d1;;;s1;d2s4s6;s2d5;s8;d6s9;;;;s12;s13s14;s3d4;s5d11;d9s11;s10;s11s15;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s19;s19;/rC:-.8739,.5065,0;-2.6116,-1.5073,0;;-.8732,-1.5097,0;-4.3475,-1.5062,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;-3.4783,-1.0084,0;-3.4796,-.0028,0;-2.6142,.5039,0;-5.2154,-.0028,0;-8.7364,1.862,0;-5.7364,1.8707,0;-7.7364,1.8649,0;-6.7364,1.8678,0;.0004,-1.0081,0;-5.2154,-1.0084,0;-4.3475,.505,0;-2.6169,1.5039,0;-6.7335,.8678,0;-.8748,1.0065,0;-2.6121,-2.0073,0;.4332,.2497,0;-.8737,-2.0097,0;-4.3477,-2.0062,0;-8.7349,1.362,0;-8.7378,2.362,0;-9.2364,1.8606,0;-5.7378,2.3707,0;-5.7349,1.3707,0;-5.2364,1.8721,0;-7.7378,2.3649,0;-7.7349,1.3649,0;-6.7378,2.3678,0;-3.0505,1.7527,0;-2.1845,1.7551,0;
Duplicates	CHEMBL5190257_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190257_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190257_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190257_s0.sdf