CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110173_p0 (10984)

Formula C₂₃H₃₂N₄O₃

MW 412.53

InChIKey NJPPFNPJWUUDJJ-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 1

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 3.43

logP 3.0505

PSA 74.24

MR 128.215

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.16071

PM7_Total_Energy_ev -4888.10651

PM7_Electronic_Energy_ev -40891.2772

PM7_Dipole_Debye 4.33943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.16

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 446.25

PM7_COSMO_Volue_cubic_ang 504.71

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 8.16

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -4.197

PM7_Electronigativity_ev 4.197

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 2.222408402725208

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

SMILES c1cc(cc2c1N=C3NC(=O)C(N3C2)CC)OCCCC(=O)N(C4CCCCC4)C

Canonical_SMILES CC[C@H]1C(=O)NC2=Nc3c(CN12)cc(OCCCC(=O)N(C1CCCCC1)C)cc3

InChI 1/C23H32N4O3/c1-3-20-22(29)25-23-24-19-12-11-18(14-16(19)15-27(20)23)30-13-7-10-21(28)26(2)17-8-5-4-6-9-17/h11-12,14,17,20H,3-10,13,15H2,1-2H3,(H,24,25,29)/f/h25H

InChI_3D 1S/C23H32N4O3/c1-3-20-22(29)25-23-24-19-12-11-18(14-16(19)15-27(20)23)30-13-7-10-21(28)26(2)17-8-5-4-6-9-17/h11-12,14,17,20H,3-10,13,15H2,1-2H3,(H,24,25,29)/t20-/m0/s1

AuxInfo 1/1/N:18,19,21,11,12,13,22,14,15,20,2,1,23,3,10,4,17,6,5,16,9,7,8,24,25,27,26,29,28,30/E:(5,6)(8,9)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s7;s14s15;;;s9;s16s18;s20;s22;s5d8;s7s8;s8s10s16;s9s17s19;d7;d9;s6s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;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;-6.498,3.2744,0;-6.8382,2.334,0;-5.5146,3.4557,0;-6.1884,1.5672,0;-4.8647,2.6888,0;4.4313,1.3165,0;-5.1983,1.7407,0;6.8133,2.6907,0;-6.0578,-.5118,0;-3.4612,-.0043,0;5.9471,2.191,0;-2.5966,.4982,0;-1.732,1.0007,0;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;-6.5009,3.7744,0;-6.9908,3.3593,0;-7.272,2.5828,0;-7.1581,1.9498,0;-5.083,3.7082,0;-5.6888,3.9244,0;-6.6206,1.3159,0;-6.0169,1.0975,0;-4.4295,2.4427,0;-4.5459,3.074,0;4.2281,1.7733,0;-4.7053,1.6572,0;6.5635,3.1238,0;7.0632,2.2576,0;7.2464,2.9405,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;-3.7124,.428,0;-3.2099,-.4366,0;6.197,1.7579,0;5.6973,2.6241,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;

Duplicates CHEMBL110173_p0;CHEMBL321485_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110173_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110173_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110173_p0.sdf

Formula	C₂₃H₃₂N₄O₃
MW	412.53
InChIKey	NJPPFNPJWUUDJJ-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	1
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	3.43
logP	3.0505
PSA	74.24
MR	128.215
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.16071
PM7_Total_Energy_ev	-4888.10651
PM7_Electronic_Energy_ev	-40891.2772
PM7_Dipole_Debye	4.33943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.16
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	446.25
PM7_COSMO_Volue_cubic_ang	504.71
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	8.16
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-4.197
PM7_Electronigativity_ev	4.197
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	2.222408402725208
OPENEYE_Name	~{N}-cyclohexyl-4-[[(3~{S})-3-ethyl-2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-7-yl]oxy]-~{N}-methyl-butanamide
SMILES	c1cc(cc2c1N=C3NC(=O)C(N3C2)CC)OCCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	CC[C@H]1C(=O)NC2=Nc3c(CN12)cc(OCCCC(=O)N(C1CCCCC1)C)cc3
InChI	1/C23H32N4O3/c1-3-20-22(29)25-23-24-19-12-11-18(14-16(19)15-27(20)23)30-13-7-10-21(28)26(2)17-8-5-4-6-9-17/h11-12,14,17,20H,3-10,13,15H2,1-2H3,(H,24,25,29)/f/h25H
InChI_3D	1S/C23H32N4O3/c1-3-20-22(29)25-23-24-19-12-11-18(14-16(19)15-27(20)23)30-13-7-10-21(28)26(2)17-8-5-4-6-9-17/h11-12,14,17,20H,3-10,13,15H2,1-2H3,(H,24,25,29)/t20-/m0/s1
AuxInfo	1/1/N:18,19,21,11,12,13,22,14,15,20,2,1,23,3,10,4,17,6,5,16,9,7,8,24,25,27,26,29,28,30/E:(5,6)(8,9)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s7;s14s15;;;s9;s16s18;s20;s22;s5d8;s7s8;s8s10s16;s9s17s19;d7;d9;s6s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;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;-6.498,3.2744,0;-6.8382,2.334,0;-5.5146,3.4557,0;-6.1884,1.5672,0;-4.8647,2.6888,0;4.4313,1.3165,0;-5.1983,1.7407,0;6.8133,2.6907,0;-6.0578,-.5118,0;-3.4612,-.0043,0;5.9471,2.191,0;-2.5966,.4982,0;-1.732,1.0007,0;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;-6.5009,3.7744,0;-6.9908,3.3593,0;-7.272,2.5828,0;-7.1581,1.9498,0;-5.083,3.7082,0;-5.6888,3.9244,0;-6.6206,1.3159,0;-6.0169,1.0975,0;-4.4295,2.4427,0;-4.5459,3.074,0;4.2281,1.7733,0;-4.7053,1.6572,0;6.5635,3.1238,0;7.0632,2.2576,0;7.2464,2.9405,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;-3.7124,.428,0;-3.2099,-.4366,0;6.197,1.7579,0;5.6973,2.6241,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;
Duplicates	CHEMBL110173_p0;CHEMBL321485_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110173_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110173_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110173_p0.sdf