CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194011 (2536571)

Formula C₁₄H₁₄N₄S

MW 270.35

InChIKey QKXNCBKBLXLGSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

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 2.13

logP 3.8435

PSA 89.99

MR 80.5784

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.96198

PM7_Total_Energy_ev -2829.42522

PM7_Electronic_Energy_ev -19280.43271

PM7_Dipole_Debye 3.48961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.002

PM7_LUMO_Energy_ev -1.845

PM7_COSMO_Area_square_ang 290.19

PM7_COSMO_Volue_cubic_ang 313.62

PM7_Electron_Affinity_ev 1.845

PM7_Ionization_Energy_ev 8.002

PM7_Energy_Gap_ev 6.157

PM7_Global_Hardness_ev 3.0785

PM7_Global_Softness_ev 0.32483352281955497

PM7_Chemical_Potential_ev -4.9235

PM7_Electronigativity_ev 4.9235

PM7_Back_Donation_Energy_ev -0.769625

PM7_Electrophilicity_ev 3.9371207162579176

OPENEYE_Name 2-propylsulfanylpyrido[3,4-g]quinazolin-10-amine

SMILES c1cncc2c1c(c3c(c2)cnc(n3)SCCC)N

Canonical_SMILES CCCSc1ncc2c(n1)c(N)c1c(c2)cncc1

InChI 1/C14H14N4S/c1-2-5-19-14-17-8-10-6-9-7-16-4-3-11(9)12(15)13(10)18-14/h3-4,6-8H,2,5,15H2,1H3

InChI_3D 1S/C14H14N4S/c1-2-5-19-14-17-8-10-6-9-7-16-4-3-11(9)12(15)13(10)18-14/h3-4,6-8H,2,5,15H2,1H3

AuxInfo 1/0/N:12,13,1,3,14,2,4,5,7,8,6,10,9,11,18,15,16,17,19/rA:33nCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHH/rB:;d1;;;s1;d2s4s6;s2d5;s8;d6s9;;;s12;s13;s3d4;s5d11;d9s11;s10;s11s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s18;s18;/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;-8.6766,-1.0128,0;-7.812,-.5103,0;-6.9474,-.0078,0;.0004,-1.0081,0;-5.2154,-1.0084,0;-4.3475,.505,0;-2.6169,1.5039,0;-6.0829,.4947,0;-.8748,1.0065,0;-2.6121,-2.0073,0;.4332,.2497,0;-.8737,-2.0097,0;-4.3477,-2.0062,0;-8.4253,-1.4451,0;-8.9278,-.5805,0;-9.1089,-1.2641,0;-8.0633,-.078,0;-7.5608,-.9426,0;-7.1987,.4245,0;-6.6962,-.4401,0;-3.0505,1.7527,0;-2.1845,1.7551,0;

Duplicates CHEMBL5194011

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194011.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194011.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194011.sdf

Formula	C₁₄H₁₄N₄S
MW	270.35
InChIKey	QKXNCBKBLXLGSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
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	2.13
logP	3.8435
PSA	89.99
MR	80.5784
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.96198
PM7_Total_Energy_ev	-2829.42522
PM7_Electronic_Energy_ev	-19280.43271
PM7_Dipole_Debye	3.48961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.002
PM7_LUMO_Energy_ev	-1.845
PM7_COSMO_Area_square_ang	290.19
PM7_COSMO_Volue_cubic_ang	313.62
PM7_Electron_Affinity_ev	1.845
PM7_Ionization_Energy_ev	8.002
PM7_Energy_Gap_ev	6.157
PM7_Global_Hardness_ev	3.0785
PM7_Global_Softness_ev	0.32483352281955497
PM7_Chemical_Potential_ev	-4.9235
PM7_Electronigativity_ev	4.9235
PM7_Back_Donation_Energy_ev	-0.769625
PM7_Electrophilicity_ev	3.9371207162579176
OPENEYE_Name	2-propylsulfanylpyrido[3,4-g]quinazolin-10-amine
SMILES	c1cncc2c1c(c3c(c2)cnc(n3)SCCC)N
Canonical_SMILES	CCCSc1ncc2c(n1)c(N)c1c(c2)cncc1
InChI	1/C14H14N4S/c1-2-5-19-14-17-8-10-6-9-7-16-4-3-11(9)12(15)13(10)18-14/h3-4,6-8H,2,5,15H2,1H3
InChI_3D	1S/C14H14N4S/c1-2-5-19-14-17-8-10-6-9-7-16-4-3-11(9)12(15)13(10)18-14/h3-4,6-8H,2,5,15H2,1H3
AuxInfo	1/0/N:12,13,1,3,14,2,4,5,7,8,6,10,9,11,18,15,16,17,19/rA:33nCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHH/rB:;d1;;;s1;d2s4s6;s2d5;s8;d6s9;;;s12;s13;s3d4;s5d11;d9s11;s10;s11s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s18;s18;/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;-8.6766,-1.0128,0;-7.812,-.5103,0;-6.9474,-.0078,0;.0004,-1.0081,0;-5.2154,-1.0084,0;-4.3475,.505,0;-2.6169,1.5039,0;-6.0829,.4947,0;-.8748,1.0065,0;-2.6121,-2.0073,0;.4332,.2497,0;-.8737,-2.0097,0;-4.3477,-2.0062,0;-8.4253,-1.4451,0;-8.9278,-.5805,0;-9.1089,-1.2641,0;-8.0633,-.078,0;-7.5608,-.9426,0;-7.1987,.4245,0;-6.6962,-.4401,0;-3.0505,1.7527,0;-2.1845,1.7551,0;
Duplicates	CHEMBL5194011
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194011.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194011.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194011.sdf