CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108914_p0 (9541)

Formula C₂₃H₃₂N₄O₃

MW 412.53

InChIKey ODTBOMRPMGIDRI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

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 3.34

logP 3.0505

PSA 74.24

MR 128.215

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.40067

PM7_Total_Energy_ev -4888.10827

PM7_Electronic_Energy_ev -41252.52979

PM7_Dipole_Debye 4.85734

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.212

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 446.62

PM7_COSMO_Volue_cubic_ang 508.63

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 8.212

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -4.249

PM7_Electronigativity_ev 4.249

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 2.2778199596265454

OPENEYE_Name ~{N}-cyclohexyl-~{N}-isopropyl-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)C(C)C

Canonical_SMILES O=C1NC2=Nc3c(CN2C1)cc(cc3)OCCCC(=O)N(C1CCCCC1)C(C)C

InChI 1/C23H32N4O3/c1-16(2)27(18-7-4-3-5-8-18)22(29)9-6-12-30-19-10-11-20-17(13-19)14-26-15-21(28)25-23(26)24-20/h10-11,13,16,18H,3-9,12,14-15H2,1-2H3,(H,24,25,28)/f/h25H

InChI_3D 1S/C23H32N4O3/c1-16(2)27(18-7-4-3-5-8-18)22(29)9-6-12-30-19-10-11-20-17(13-19)14-26-15-21(28)25-23(26)24-20/h10-11,13,16,18H,3-9,12,14-15H2,1-2H3,(H,24,25,28)

AuxInfo 1/1/N:18,19,12,13,14,21,15,16,20,2,1,22,3,10,11,23,4,17,6,5,7,9,8,24,25,26,27,28,29,30/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;;s9;s20;s21;s18s19;s5d8;s7s8;s8s10s11;s9s17s23;d7;d9;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/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;-7.3847,-2.7812,0;-6.4002,-2.6056,0;-8.0334,-2.0201,0;-6.061,-1.6594,0;-7.6942,-1.0739,0;-6.7062,-.8887,0;-5.199,1.9907,0;-6.1961,.9878,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;-5.1961,.9907,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-5.1932,-.0093,0;6.0234,.5007,0;-4.3229,-1.5068,0;-.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;-7.8162,-3.0337,0;-7.2118,-3.2504,0;-6.3987,-3.1056,0;-5.9074,-2.6905,0;-8.4678,-1.7727,0;-8.3522,-2.4053,0;-5.6272,-1.9081,0;-5.7399,-1.276,0;-7.6986,-.5739,0;-8.1872,-.9904,0;-6.8805,-.42,0;-5.699,1.9892,0;-4.699,1.9921,0;-5.2005,2.4907,0;-6.1947,.4878,0;-6.1976,1.4878,0;-6.6961,.9863,0;-3.2099,-.4366,0;-3.7124,.428,0;-2.3454,.0659,0;-2.8479,.9305,0;-1.9833,1.433,0;-1.4808,.5684,0;-4.6961,.9921,0;4.585,-.7898,0;

Duplicates CHEMBL108914_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108914_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108914_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108914_p0.sdf

Formula	C₂₃H₃₂N₄O₃
MW	412.53
InChIKey	ODTBOMRPMGIDRI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
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	3.34
logP	3.0505
PSA	74.24
MR	128.215
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.40067
PM7_Total_Energy_ev	-4888.10827
PM7_Electronic_Energy_ev	-41252.52979
PM7_Dipole_Debye	4.85734
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.212
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	446.62
PM7_COSMO_Volue_cubic_ang	508.63
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	8.212
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-4.249
PM7_Electronigativity_ev	4.249
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	2.2778199596265454
OPENEYE_Name	~{N}-cyclohexyl-~{N}-isopropyl-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)C(C)C
Canonical_SMILES	O=C1NC2=Nc3c(CN2C1)cc(cc3)OCCCC(=O)N(C1CCCCC1)C(C)C
InChI	1/C23H32N4O3/c1-16(2)27(18-7-4-3-5-8-18)22(29)9-6-12-30-19-10-11-20-17(13-19)14-26-15-21(28)25-23(26)24-20/h10-11,13,16,18H,3-9,12,14-15H2,1-2H3,(H,24,25,28)/f/h25H
InChI_3D	1S/C23H32N4O3/c1-16(2)27(18-7-4-3-5-8-18)22(29)9-6-12-30-19-10-11-20-17(13-19)14-26-15-21(28)25-23(26)24-20/h10-11,13,16,18H,3-9,12,14-15H2,1-2H3,(H,24,25,28)
AuxInfo	1/1/N:18,19,12,13,14,21,15,16,20,2,1,22,3,10,11,23,4,17,6,5,7,9,8,24,25,26,27,28,29,30/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;;s9;s20;s21;s18s19;s5d8;s7s8;s8s10s11;s9s17s23;d7;d9;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/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;-7.3847,-2.7812,0;-6.4002,-2.6056,0;-8.0334,-2.0201,0;-6.061,-1.6594,0;-7.6942,-1.0739,0;-6.7062,-.8887,0;-5.199,1.9907,0;-6.1961,.9878,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;-5.1961,.9907,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-5.1932,-.0093,0;6.0234,.5007,0;-4.3229,-1.5068,0;-.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;-7.8162,-3.0337,0;-7.2118,-3.2504,0;-6.3987,-3.1056,0;-5.9074,-2.6905,0;-8.4678,-1.7727,0;-8.3522,-2.4053,0;-5.6272,-1.9081,0;-5.7399,-1.276,0;-7.6986,-.5739,0;-8.1872,-.9904,0;-6.8805,-.42,0;-5.699,1.9892,0;-4.699,1.9921,0;-5.2005,2.4907,0;-6.1947,.4878,0;-6.1976,1.4878,0;-6.6961,.9863,0;-3.2099,-.4366,0;-3.7124,.428,0;-2.3454,.0659,0;-2.8479,.9305,0;-1.9833,1.433,0;-1.4808,.5684,0;-4.6961,.9921,0;4.585,-.7898,0;
Duplicates	CHEMBL108914_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108914_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108914_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108914_p0.sdf