CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195596 (2538333)

Formula C₂₃H₂₉N₃OS

MW 395.56

InChIKey LHRRUPCBCYSHBH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.74

logP 6.4826

PSA 72.34

MR 121.335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.76772

PM7_Total_Energy_ev -4247.16494

PM7_Electronic_Energy_ev -36123.8887

PM7_Dipole_Debye 5.19794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 451.21

PM7_COSMO_Volue_cubic_ang 497.81

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 7.35

PM7_Global_Hardness_ev 3.675

PM7_Global_Softness_ev 0.272108843537415

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -0.91875

PM7_Electrophilicity_ev 2.887680136054422

OPENEYE_Name ~{N}-butyl-2-butylsulfanyl-6-(3-methoxyphenyl)quinazolin-4-amine

SMILES c1cc(cc(c1)OC)c2ccc3c(c2)c(nc(n3)SCCCC)NCCCC

Canonical_SMILES CCCCNc1nc(SCCCC)nc2c1cc(cc2)c1cccc(c1)OC

InChI 1/C23H29N3OS/c1-4-6-13-24-22-20-16-18(17-9-8-10-19(15-17)27-3)11-12-21(20)25-23(26-22)28-14-7-5-2/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,24,25,26)/f/h24H

InChI_3D 1S/C23H29N3OS/c1-4-6-13-24-22-20-16-18(17-9-8-10-19(15-17)27-3)11-12-21(20)25-23(26-22)28-14-7-5-2/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,24,25,26)

AuxInfo 1/1/N:15,16,17,18,19,20,21,1,2,5,3,4,22,23,7,6,10,9,12,8,11,13,14,26,24,25,27,28/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s3d6;s2d7s9;s4d8;d5s7;s8;;;;;s15;s16;s18;s19;s20;s21;s11d14;d13s14;s13s22;s12s17;s14s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:-2.6003,-.5013,0;-1.7328,-.0038,0;0,1.0056,0;.8679,1.5135,0;-2.6003,-1.5065,0;.8679,-.4977,0;-.8653,-1.5065,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;-1.7328,-2.0142,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0677,-3.4992,0;4.3381,5.5082,0;-2.5988,-3.5142,0;5.2017,-2.9991,0;4.3384,4.5082,0;4.3357,-2.499,0;4.3387,3.5082,0;3.4697,-1.999,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-1.7328,-3.0142,0;4.3394,1.5082,0;-3.0329,-.2507,0;-1.7328,.4962,0;-.4337,1.2543,0;.8679,2.0135,0;-3.034,-1.7552,0;.8677,-.9977,0;-.4315,-1.7552,0;6.3177,-3.0662,0;5.8176,-3.9322,0;6.5007,-3.7492,0;3.8381,5.508,0;4.8381,5.5083,0;4.338,6.0082,0;-2.3488,-3.9472,0;-2.8488,-3.0812,0;-3.0318,-3.7642,0;4.9517,-3.4321,0;5.4517,-2.5661,0;4.8384,4.5083,0;3.8384,4.508,0;4.0857,-2.932,0;4.5857,-2.066,0;4.8387,3.5083,0;3.8387,3.508,0;3.2197,-2.432,0;3.7197,-1.566,0;4.8391,2.5083,0;3.8391,2.508,0;2.1707,-1.7489,0;

Duplicates CHEMBL5195596

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195596.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195596.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195596.sdf

Formula	C₂₃H₂₉N₃OS
MW	395.56
InChIKey	LHRRUPCBCYSHBH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.74
logP	6.4826
PSA	72.34
MR	121.335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.76772
PM7_Total_Energy_ev	-4247.16494
PM7_Electronic_Energy_ev	-36123.8887
PM7_Dipole_Debye	5.19794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	451.21
PM7_COSMO_Volue_cubic_ang	497.81
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	7.35
PM7_Global_Hardness_ev	3.675
PM7_Global_Softness_ev	0.272108843537415
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-0.91875
PM7_Electrophilicity_ev	2.887680136054422
OPENEYE_Name	~{N}-butyl-2-butylsulfanyl-6-(3-methoxyphenyl)quinazolin-4-amine
SMILES	c1cc(cc(c1)OC)c2ccc3c(c2)c(nc(n3)SCCCC)NCCCC
Canonical_SMILES	CCCCNc1nc(SCCCC)nc2c1cc(cc2)c1cccc(c1)OC
InChI	1/C23H29N3OS/c1-4-6-13-24-22-20-16-18(17-9-8-10-19(15-17)27-3)11-12-21(20)25-23(26-22)28-14-7-5-2/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,24,25,26)/f/h24H
InChI_3D	1S/C23H29N3OS/c1-4-6-13-24-22-20-16-18(17-9-8-10-19(15-17)27-3)11-12-21(20)25-23(26-22)28-14-7-5-2/h8-12,15-16H,4-7,13-14H2,1-3H3,(H,24,25,26)
AuxInfo	1/1/N:15,16,17,18,19,20,21,1,2,5,3,4,22,23,7,6,10,9,12,8,11,13,14,26,24,25,27,28/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s3d6;s2d7s9;s4d8;d5s7;s8;;;;;s15;s16;s18;s19;s20;s21;s11d14;d13s14;s13s22;s12s17;s14s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:-2.6003,-.5013,0;-1.7328,-.0038,0;0,1.0056,0;.8679,1.5135,0;-2.6003,-1.5065,0;.8679,-.4977,0;-.8653,-1.5065,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;-1.7328,-2.0142,0;2.6038,-.4989,0;3.4735,1.0079,0;6.0677,-3.4992,0;4.3381,5.5082,0;-2.5988,-3.5142,0;5.2017,-2.9991,0;4.3384,4.5082,0;4.3357,-2.499,0;4.3387,3.5082,0;3.4697,-1.999,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-1.7328,-3.0142,0;4.3394,1.5082,0;-3.0329,-.2507,0;-1.7328,.4962,0;-.4337,1.2543,0;.8679,2.0135,0;-3.034,-1.7552,0;.8677,-.9977,0;-.4315,-1.7552,0;6.3177,-3.0662,0;5.8176,-3.9322,0;6.5007,-3.7492,0;3.8381,5.508,0;4.8381,5.5083,0;4.338,6.0082,0;-2.3488,-3.9472,0;-2.8488,-3.0812,0;-3.0318,-3.7642,0;4.9517,-3.4321,0;5.4517,-2.5661,0;4.8384,4.5083,0;3.8384,4.508,0;4.0857,-2.932,0;4.5857,-2.066,0;4.8387,3.5083,0;3.8387,3.508,0;3.2197,-2.432,0;3.7197,-1.566,0;4.8391,2.5083,0;3.8391,2.508,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5195596
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195596.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195596.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195596.sdf