CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108913_p0 (9539)

Formula C₂₁H₂₂N₄O₃

MW 378.43

InChIKey IZOOGGURDMZSGV-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.1438

PSA 74.24

MR 117.898

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.61942

PM7_Total_Energy_ev -4505.93735

PM7_Electronic_Energy_ev -39127.11331

PM7_Dipole_Debye 6.04515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.266

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 349.16

PM7_COSMO_Volue_cubic_ang 455.38

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 8.266

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -4.2895

PM7_Electronigativity_ev 4.2895

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 2.313568496164969

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

SMILES c1ccc(cc1)N(C(=O)CCCOc2ccc3c(c2)CN4C(=N3)NC(=O)C4)C

Canonical_SMILES O=C1NC2=Nc3c(CN2C1)cc(cc3)OCCCC(=O)N(c1ccccc1)C

InChI 1/C21H22N4O3/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-9-10-18-15(12-17)13-25-14-19(26)23-21(25)22-18/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,22,23,26)/f/h23H

InChI_3D 1S/C21H22N4O3/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-9-10-18-15(12-17)13-25-14-19(26)23-21(25)22-18/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,22,23,26)

AuxInfo 1/1/N:18,1,2,3,20,5,6,19,7,4,21,8,16,17,9,11,12,10,13,15,14,22,23,25,24,26,27,28/E:(3,4)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d9;d5s6;s7d8;;;;s9;s13;;s15;s19;s20;s10d14;s13s14;s14s16s17;s11s15s18;d13;d15;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:-1.7552,9.0111,0;-2.6213,8.511,0;-.8863,8.5161,0;.8679,-.4978,0;-2.6184,7.5059,0;-.8834,7.5109,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;-1.7494,7.0007,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-.879,5.5032,0;2.6012,1.5124,0;4.4313,1.3165,0;-2.6111,5.4982,0;-.8761,4.5032,0;-.8733,3.5032,0;-.8704,2.5032,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-1.7465,6.0007,0;6.0234,.5007,0;-.0145,6.0057,0;-.8675,1.5032,0;-1.7567,9.5111,0;-3.0546,8.7604,0;-.4544,8.7679,0;.8677,-.9978,0;-3.0514,7.2559,0;-.4489,7.2634,0;-.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;-2.8623,5.9305,0;-2.3598,5.0659,0;-3.0434,5.2469,0;-1.3761,4.5017,0;-.3761,4.5046,0;-1.3733,3.5017,0;-.3733,3.5046,0;-1.3704,2.5017,0;-.3704,2.5046,0;4.585,-.7898,0;

Duplicates CHEMBL108913_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108913_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108913_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108913_p0.sdf

Formula	C₂₁H₂₂N₄O₃
MW	378.43
InChIKey	IZOOGGURDMZSGV-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.1438
PSA	74.24
MR	117.898
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.61942
PM7_Total_Energy_ev	-4505.93735
PM7_Electronic_Energy_ev	-39127.11331
PM7_Dipole_Debye	6.04515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.266
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	349.16
PM7_COSMO_Volue_cubic_ang	455.38
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	8.266
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-4.2895
PM7_Electronigativity_ev	4.2895
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	2.313568496164969
OPENEYE_Name	~{N}-methyl-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-7-yl)oxy]-~{N}-phenyl-butanamide
SMILES	c1ccc(cc1)N(C(=O)CCCOc2ccc3c(c2)CN4C(=N3)NC(=O)C4)C
Canonical_SMILES	O=C1NC2=Nc3c(CN2C1)cc(cc3)OCCCC(=O)N(c1ccccc1)C
InChI	1/C21H22N4O3/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-9-10-18-15(12-17)13-25-14-19(26)23-21(25)22-18/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,22,23,26)/f/h23H
InChI_3D	1S/C21H22N4O3/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-9-10-18-15(12-17)13-25-14-19(26)23-21(25)22-18/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,22,23,26)
AuxInfo	1/1/N:18,1,2,3,20,5,6,19,7,4,21,8,16,17,9,11,12,10,13,15,14,22,23,25,24,26,27,28/E:(3,4)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d9;d5s6;s7d8;;;;s9;s13;;s15;s19;s20;s10d14;s13s14;s14s16s17;s11s15s18;d13;d15;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:-1.7552,9.0111,0;-2.6213,8.511,0;-.8863,8.5161,0;.8679,-.4978,0;-2.6184,7.5059,0;-.8834,7.5109,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;-1.7494,7.0007,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-.879,5.5032,0;2.6012,1.5124,0;4.4313,1.3165,0;-2.6111,5.4982,0;-.8761,4.5032,0;-.8733,3.5032,0;-.8704,2.5032,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-1.7465,6.0007,0;6.0234,.5007,0;-.0145,6.0057,0;-.8675,1.5032,0;-1.7567,9.5111,0;-3.0546,8.7604,0;-.4544,8.7679,0;.8677,-.9978,0;-3.0514,7.2559,0;-.4489,7.2634,0;-.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;-2.8623,5.9305,0;-2.3598,5.0659,0;-3.0434,5.2469,0;-1.3761,4.5017,0;-.3761,4.5046,0;-1.3733,3.5017,0;-.3733,3.5046,0;-1.3704,2.5017,0;-.3704,2.5046,0;4.585,-.7898,0;
Duplicates	CHEMBL108913_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108913_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108913_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108913_p0.sdf