CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103495 (3601)

Formula C₁₉H₂₇N₃O₃

MW 345.44

InChIKey PXDHBHMHUWUNSC-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.7386

PSA 70.67

MR 104.384

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.90208

PM7_Total_Energy_ev -4143.81351

PM7_Electronic_Energy_ev -31437.63637

PM7_Dipole_Debye 6.90875

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 384.91

PM7_COSMO_Volue_cubic_ang 423.71

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -4.4335

PM7_Electronigativity_ev 4.4335

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 2.4197860704173335

OPENEYE_Name ~{N}-cyclohexyl-~{N}-methyl-4-[(2-oxo-3,4-dihydro-1~{H}-quinazolin-6-yl)oxy]butanamide

SMILES c1cc(cc2c1NC(=O)NC2)OCCCC(=O)N(C3CCCCC3)C

Canonical_SMILES O=C1NCc2c(N1)ccc(c2)OCCCC(=O)N(C1CCCCC1)C

InChI 1/C19H27N3O3/c1-22(15-6-3-2-4-7-15)18(23)8-5-11-25-16-9-10-17-14(12-16)13-20-19(24)21-17/h9-10,12,15H,2-8,11,13H2,1H3,(H2,20,21,24)/f/h20-21H

InChI_3D 1S/C19H27N3O3/c1-22(15-6-3-2-4-7-15)18(23)8-5-11-25-16-9-10-17-14(12-16)13-20-19(24)21-17/h9-10,12,15H,2-8,11,13H2,1H3,(H2,20,21,24)

AuxInfo 1/1/N:16,10,11,12,18,13,14,17,2,1,19,3,9,4,15,6,5,8,7,21,20,22,24,23,25/E:(3,4)(6,7)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s4;;s10;s10;s11;s12;s13s14;;s8;s17;s18;s5s7;s7s9;s8s15s16;d7;d8;s6s19;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;3.4735,1.0079,0;-.8594,-4.5013,0;2.6038,-.4989,0;3.5013,-4.4729,0;2.8603,-5.2405,0;3.1624,-3.532,0;1.8705,-5.0654,0;2.1726,-3.3569,0;1.5216,-4.1228,0;.0088,-6,0;-.8609,-3.5013,0;-.8624,-2.5013,0;-.8638,-1.5013,0;2.6012,1.5123,0;3.4748,.0023,0;.0073,-5,0;4.3394,1.5082,0;-1.7247,-5.0025,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;3.9346,-4.2235,0;3.8228,-4.8557,0;3.2937,-5.4899,0;2.6895,-5.7104,0;3.1632,-3.032,0;3.655,-3.4464,0;1.8712,-5.5654,0;1.3784,-5.1539,0;1.7407,-3.105,0;2.3448,-2.8875,0;1.2011,-3.739,0;-.4912,-6.0007,0;.5088,-5.9993,0;.0095,-6.5,0;-1.3609,-3.502,0;-.3609,-3.5005,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.3638,-1.502,0;-.3638,-1.5005,0;2.5998,2.0123,0;3.9078,-.2477,0;

Duplicates CHEMBL103495

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103495.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103495.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103495.sdf

Formula	C₁₉H₂₇N₃O₃
MW	345.44
InChIKey	PXDHBHMHUWUNSC-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.7386
PSA	70.67
MR	104.384
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.90208
PM7_Total_Energy_ev	-4143.81351
PM7_Electronic_Energy_ev	-31437.63637
PM7_Dipole_Debye	6.90875
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	384.91
PM7_COSMO_Volue_cubic_ang	423.71
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-4.4335
PM7_Electronigativity_ev	4.4335
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	2.4197860704173335
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-4-[(2-oxo-3,4-dihydro-1~{H}-quinazolin-6-yl)oxy]butanamide
SMILES	c1cc(cc2c1NC(=O)NC2)OCCCC(=O)N(C3CCCCC3)C
Canonical_SMILES	O=C1NCc2c(N1)ccc(c2)OCCCC(=O)N(C1CCCCC1)C
InChI	1/C19H27N3O3/c1-22(15-6-3-2-4-7-15)18(23)8-5-11-25-16-9-10-17-14(12-16)13-20-19(24)21-17/h9-10,12,15H,2-8,11,13H2,1H3,(H2,20,21,24)/f/h20-21H
InChI_3D	1S/C19H27N3O3/c1-22(15-6-3-2-4-7-15)18(23)8-5-11-25-16-9-10-17-14(12-16)13-20-19(24)21-17/h9-10,12,15H,2-8,11,13H2,1H3,(H2,20,21,24)
AuxInfo	1/1/N:16,10,11,12,18,13,14,17,2,1,19,3,9,4,15,6,5,8,7,21,20,22,24,23,25/E:(3,4)(6,7)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s4;;s10;s10;s11;s12;s13s14;;s8;s17;s18;s5s7;s7s9;s8s15s16;d7;d8;s6s19;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;3.4735,1.0079,0;-.8594,-4.5013,0;2.6038,-.4989,0;3.5013,-4.4729,0;2.8603,-5.2405,0;3.1624,-3.532,0;1.8705,-5.0654,0;2.1726,-3.3569,0;1.5216,-4.1228,0;.0088,-6,0;-.8609,-3.5013,0;-.8624,-2.5013,0;-.8638,-1.5013,0;2.6012,1.5123,0;3.4748,.0023,0;.0073,-5,0;4.3394,1.5082,0;-1.7247,-5.0025,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;3.9346,-4.2235,0;3.8228,-4.8557,0;3.2937,-5.4899,0;2.6895,-5.7104,0;3.1632,-3.032,0;3.655,-3.4464,0;1.8712,-5.5654,0;1.3784,-5.1539,0;1.7407,-3.105,0;2.3448,-2.8875,0;1.2011,-3.739,0;-.4912,-6.0007,0;.5088,-5.9993,0;.0095,-6.5,0;-1.3609,-3.502,0;-.3609,-3.5005,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.3638,-1.502,0;-.3638,-1.5005,0;2.5998,2.0123,0;3.9078,-.2477,0;
Duplicates	CHEMBL103495
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103495.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103495.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103495.sdf