CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110338_p0 (11174)

Formula C₂₃H₃₂N₄O₄

MW 428.53

InChIKey OYHIGIPMQARNGC-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.0245

PSA 94.47

MR 129.376

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.95852

PM7_Total_Energy_ev -5183.23079

PM7_Electronic_Energy_ev -44449.78314

PM7_Dipole_Debye 4.80468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.272

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 457.87

PM7_COSMO_Volue_cubic_ang 518.81

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 8.272

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -4.307

PM7_Electronigativity_ev 4.307

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 2.339249558638083

OPENEYE_Name ~{N}-cyclohexyl-~{N}-(3-hydroxypropyl)-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-7-yl)oxy]butanamide

SMILES c1cc(cc2c1N=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCC4)CCCO

Canonical_SMILES OCCCN(C(=O)CCCOc1ccc2c(c1)CN1C(=N2)NC(=O)C1)C1CCCCC1

InChI 1/C23H32N4O4/c28-12-5-11-27(18-6-2-1-3-7-18)22(30)8-4-13-31-19-9-10-20-17(14-19)15-26-16-21(29)25-23(26)24-20/h9-10,14,18,28H,1-8,11-13,15-16H2,(H,24,25,29)/f/h25H

InChI_3D 1S/C23H32N4O4/c28-12-5-11-27(18-6-2-1-3-7-18)22(30)8-4-13-31-19-9-10-20-17(14-19)15-26-16-21(29)25-23(26)24-20/h9-10,14,18,28H,1-8,11-13,15-16H2,(H,24,25,29)

AuxInfo 1/1/N:12,13,14,19,20,15,16,18,2,1,21,23,22,3,10,11,4,17,6,5,7,9,8,24,25,26,27,30,28,29,31/E:(2,3)(6,7)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;s9;s18;;s20;s19;s20;s5d8;s7s8;s8s10s11;s9s17s21;d7;d9;s23;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s30;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;2.6012,1.5124,0;4.4313,1.3165,0;-7.8161,-2.0389,0;-7.1762,-1.2704,0;-7.4759,-2.9793,0;-6.1861,-1.444,0;-6.4858,-3.153,0;-5.8359,-2.3862,0;-3.4612,-.0043,0;-2.5966,.4982,0;-2.5879,-2.5018,0;-3.4554,-2.0043,0;-1.732,1.0007,0;-1.7205,-2.9993,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;-.853,-3.4968,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-8.2491,-2.2889,0;-8.1382,-1.6565,0;-7.6099,-1.0216,0;-7.0061,-.8002,0;-7.4759,-3.4793,0;-7.9684,-3.0657,0;-6.1875,-.944,0;-5.6941,-1.3548,0;-6.0535,-3.4043,0;-6.6573,-3.6226,0;-5.5149,-2.7696,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-2.8367,-2.9355,0;-2.3392,-2.0681,0;-3.2067,-1.5706,0;-3.7042,-2.438,0;-1.9833,1.433,0;-1.4808,.5684,0;-1.9692,-3.433,0;-1.4717,-2.5656,0;4.585,-.7898,0;-.8516,-3.9968,0;

Duplicates CHEMBL110338_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110338_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110338_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110338_p0.sdf

Formula	C₂₃H₃₂N₄O₄
MW	428.53
InChIKey	OYHIGIPMQARNGC-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.0245
PSA	94.47
MR	129.376
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.95852
PM7_Total_Energy_ev	-5183.23079
PM7_Electronic_Energy_ev	-44449.78314
PM7_Dipole_Debye	4.80468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.272
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	457.87
PM7_COSMO_Volue_cubic_ang	518.81
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	8.272
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-4.307
PM7_Electronigativity_ev	4.307
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	2.339249558638083
OPENEYE_Name	~{N}-cyclohexyl-~{N}-(3-hydroxypropyl)-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-7-yl)oxy]butanamide
SMILES	c1cc(cc2c1N=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCC4)CCCO
Canonical_SMILES	OCCCN(C(=O)CCCOc1ccc2c(c1)CN1C(=N2)NC(=O)C1)C1CCCCC1
InChI	1/C23H32N4O4/c28-12-5-11-27(18-6-2-1-3-7-18)22(30)8-4-13-31-19-9-10-20-17(14-19)15-26-16-21(29)25-23(26)24-20/h9-10,14,18,28H,1-8,11-13,15-16H2,(H,24,25,29)/f/h25H
InChI_3D	1S/C23H32N4O4/c28-12-5-11-27(18-6-2-1-3-7-18)22(30)8-4-13-31-19-9-10-20-17(14-19)15-26-16-21(29)25-23(26)24-20/h9-10,14,18,28H,1-8,11-13,15-16H2,(H,24,25,29)
AuxInfo	1/1/N:12,13,14,19,20,15,16,18,2,1,21,23,22,3,10,11,4,17,6,5,7,9,8,24,25,26,27,30,28,29,31/E:(2,3)(6,7)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;s9;s18;;s20;s19;s20;s5d8;s7s8;s8s10s11;s9s17s21;d7;d9;s23;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s30;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;2.6012,1.5124,0;4.4313,1.3165,0;-7.8161,-2.0389,0;-7.1762,-1.2704,0;-7.4759,-2.9793,0;-6.1861,-1.444,0;-6.4858,-3.153,0;-5.8359,-2.3862,0;-3.4612,-.0043,0;-2.5966,.4982,0;-2.5879,-2.5018,0;-3.4554,-2.0043,0;-1.732,1.0007,0;-1.7205,-2.9993,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;-.853,-3.4968,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-8.2491,-2.2889,0;-8.1382,-1.6565,0;-7.6099,-1.0216,0;-7.0061,-.8002,0;-7.4759,-3.4793,0;-7.9684,-3.0657,0;-6.1875,-.944,0;-5.6941,-1.3548,0;-6.0535,-3.4043,0;-6.6573,-3.6226,0;-5.5149,-2.7696,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-2.8367,-2.9355,0;-2.3392,-2.0681,0;-3.2067,-1.5706,0;-3.7042,-2.438,0;-1.9833,1.433,0;-1.4808,.5684,0;-1.9692,-3.433,0;-1.4717,-2.5656,0;4.585,-.7898,0;-.8516,-3.9968,0;
Duplicates	CHEMBL110338_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110338_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110338_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110338_p0.sdf