CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196853 (2539694)

Formula C₂₅H₂₃N₅OS

MW 441.55

InChIKey LZVAIXMNZGKHLZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 5.5001

PSA 95.17

MR 133.439

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.03374

PM7_Total_Energy_ev -4782.39093

PM7_Electronic_Energy_ev -43384.18269

PM7_Dipole_Debye 3.3285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.319

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 429.85

PM7_COSMO_Volue_cubic_ang 512.37

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 8.319

PM7_Energy_Gap_ev 7.043

PM7_Global_Hardness_ev 3.5215

PM7_Global_Softness_ev 0.28396989919068577

PM7_Chemical_Potential_ev -4.7975

PM7_Electronigativity_ev 4.7975

PM7_Back_Donation_Energy_ev -0.880375

PM7_Electrophilicity_ev 3.267926487292347

OPENEYE_Name (3~{R},4~{S})-4-[2-(1~{H}-indol-4-yl)-6-(2-methylthiazol-5-yl)quinazolin-4-yl]-3-methyl-morpholine

SMILES c1cc(c2cc[nH]c2c1)c3nc4ccc(cc4c(n3)N5CCOCC5C)c6cnc(s6)C

Canonical_SMILES C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1cnc(s1)C)c1cccc2c1cc[nH]2

InChI 1/C25H23N5OS/c1-15-14-31-11-10-30(15)25-20-12-17(23-13-27-16(2)32-23)6-7-22(20)28-24(29-25)19-4-3-5-21-18(19)8-9-26-21/h3-9,12-13,15,26H,10-11,14H2,1-2H3

InChI_3D 1S/C25H23N5OS/c1-15-14-31-11-10-30(15)25-20-12-17(23-13-27-16(2)32-23)6-7-22(20)28-24(29-25)19-4-3-5-21-18(19)8-9-26-21/h3-9,12-13,15,26H,10-11,14H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:25,24,1,2,5,3,4,6,9,20,21,7,8,22,23,19,12,10,13,11,15,14,16,18,17,29,26,27,28,30,31,32/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d6;s6;s7;s3d7;s2d10;s4d11;d5s10;d8s12;s11;s13;;;s20;;s22;s19;s23;s8d19;s14d18;d17s18;s9s15;s17s20s23;s21s22;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s29;/rC:5.2063,3.0124,0;4.3356,2.5088,0;0,1.0056,0;.8679,1.5135,0;6.0806,2.5154,0;5.414,.0205,0;.8679,-.4977,0;-1.7782,-.0931,0;6.4157,-.0839,0;5.2039,1.0055,0;1.7371,0,0;;4.3394,1.5082,0;1.7358,1.0056,0;6.0755,1.5097,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.9477,-1.706,0;1.7361,-2.7463,0;1.7361,-3.7515,0;3.4711,-3.7517,0;3.4711,-2.7465,0;-2.3547,-2.6195,0;5.1948,-3.0488,0;-2.4475,-.838,0;2.6012,1.5123,0;3.4748,.0023,0;6.8244,.8364,0;2.6037,-2.2489,0;2.6035,-4.2593,0;-.9654,-1.4965,0;5.2044,3.5124,0;3.9021,2.7578,0;-.4337,1.2543,0;.8679,2.0135,0;6.5134,2.7658,0;5.0797,-.3513,0;.8677,-.9977,0;-1.8821,.396,0;6.6661,-.5167,0;1.5661,-2.2761,0;1.2436,-2.8326,0;1.2438,-3.6637,0;1.5632,-4.2207,0;3.6439,-4.2208,0;3.9633,-3.6639,0;3.6413,-2.2763,0;-1.898,-2.823,0;-2.8114,-2.416,0;-2.5582,-3.0762,0;5.1084,-3.5413,0;5.2812,-2.5563,0;5.6873,-3.1352,0;7.3134,.9408,0;

Duplicates CHEMBL5196853

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196853.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196853.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196853.sdf

Formula	C₂₅H₂₃N₅OS
MW	441.55
InChIKey	LZVAIXMNZGKHLZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	5.5001
PSA	95.17
MR	133.439
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.03374
PM7_Total_Energy_ev	-4782.39093
PM7_Electronic_Energy_ev	-43384.18269
PM7_Dipole_Debye	3.3285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.319
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	429.85
PM7_COSMO_Volue_cubic_ang	512.37
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	8.319
PM7_Energy_Gap_ev	7.043
PM7_Global_Hardness_ev	3.5215
PM7_Global_Softness_ev	0.28396989919068577
PM7_Chemical_Potential_ev	-4.7975
PM7_Electronigativity_ev	4.7975
PM7_Back_Donation_Energy_ev	-0.880375
PM7_Electrophilicity_ev	3.267926487292347
OPENEYE_Name	(3~{R},4~{S})-4-[2-(1~{H}-indol-4-yl)-6-(2-methylthiazol-5-yl)quinazolin-4-yl]-3-methyl-morpholine
SMILES	c1cc(c2cc[nH]c2c1)c3nc4ccc(cc4c(n3)N5CCOCC5C)c6cnc(s6)C
Canonical_SMILES	C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1cnc(s1)C)c1cccc2c1cc[nH]2
InChI	1/C25H23N5OS/c1-15-14-31-11-10-30(15)25-20-12-17(23-13-27-16(2)32-23)6-7-22(20)28-24(29-25)19-4-3-5-21-18(19)8-9-26-21/h3-9,12-13,15,26H,10-11,14H2,1-2H3
InChI_3D	1S/C25H23N5OS/c1-15-14-31-11-10-30(15)25-20-12-17(23-13-27-16(2)32-23)6-7-22(20)28-24(29-25)19-4-3-5-21-18(19)8-9-26-21/h3-9,12-13,15,26H,10-11,14H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:25,24,1,2,5,3,4,6,9,20,21,7,8,22,23,19,12,10,13,11,15,14,16,18,17,29,26,27,28,30,31,32/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d6;s6;s7;s3d7;s2d10;s4d11;d5s10;d8s12;s11;s13;;;s20;;s22;s19;s23;s8d19;s14d18;d17s18;s9s15;s17s20s23;s21s22;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s29;/rC:5.2063,3.0124,0;4.3356,2.5088,0;0,1.0056,0;.8679,1.5135,0;6.0806,2.5154,0;5.414,.0205,0;.8679,-.4977,0;-1.7782,-.0931,0;6.4157,-.0839,0;5.2039,1.0055,0;1.7371,0,0;;4.3394,1.5082,0;1.7358,1.0056,0;6.0755,1.5097,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.9477,-1.706,0;1.7361,-2.7463,0;1.7361,-3.7515,0;3.4711,-3.7517,0;3.4711,-2.7465,0;-2.3547,-2.6195,0;5.1948,-3.0488,0;-2.4475,-.838,0;2.6012,1.5123,0;3.4748,.0023,0;6.8244,.8364,0;2.6037,-2.2489,0;2.6035,-4.2593,0;-.9654,-1.4965,0;5.2044,3.5124,0;3.9021,2.7578,0;-.4337,1.2543,0;.8679,2.0135,0;6.5134,2.7658,0;5.0797,-.3513,0;.8677,-.9977,0;-1.8821,.396,0;6.6661,-.5167,0;1.5661,-2.2761,0;1.2436,-2.8326,0;1.2438,-3.6637,0;1.5632,-4.2207,0;3.6439,-4.2208,0;3.9633,-3.6639,0;3.6413,-2.2763,0;-1.898,-2.823,0;-2.8114,-2.416,0;-2.5582,-3.0762,0;5.1084,-3.5413,0;5.2812,-2.5563,0;5.6873,-3.1352,0;7.3134,.9408,0;
Duplicates	CHEMBL5196853
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196853.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196853.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196853.sdf