CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109057_p0 (9705)

Formula C₂₁H₂₈N₄O₄

MW 400.48

InChIKey QZTAQDBXFRLZIN-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

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 1.05

logP 1.2427

PSA 94.47

MR 119.763

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.40156

PM7_Total_Energy_ev -4883.30139

PM7_Electronic_Energy_ev -38673.2581

PM7_Dipole_Debye 5.92016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.206

PM7_LUMO_Energy_ev -0.28

PM7_COSMO_Area_square_ang 425.09

PM7_COSMO_Volue_cubic_ang 473.7

PM7_Electron_Affinity_ev 0.28

PM7_Ionization_Energy_ev 8.206

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -4.243

PM7_Electronigativity_ev 4.243

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 2.2713914963411557

OPENEYE_Name ~{N}-(4-hydroxycyclohexyl)-~{N}-methyl-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(C4CCC(CC4)O)C

Canonical_SMILES O[C@@H]1CC[C@@H](CC1)N(C(=O)CCCOc1ccc2c(c1)CN1C(=N2)NC(=O)C1)C

InChI 1/C21H28N4O4/c1-24(15-4-6-16(26)7-5-15)20(28)3-2-10-29-17-8-9-18-14(11-17)12-25-13-19(27)23-21(25)22-18/h8-9,11,15-16,26H,2-7,10,12-13H2,1H3,(H,22,23,27)/f/h23H

InChI_3D 1S/C21H28N4O4/c1-24(15-4-6-16(26)7-5-15)20(28)3-2-10-29-17-8-9-18-14(11-17)12-25-13-19(27)23-21(25)22-18/h8-9,11,15-16,26H,2-7,10,12-13H2,1H3,(H,22,23,27)/t15-,16+

AuxInfo 1/1/N:18,20,19,12,13,14,15,2,1,21,3,10,11,4,16,17,6,5,7,9,8,22,23,25,24,28,26,27,29/E:(4,5)(6,7)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;;s12;s13;s12s13;s14s15;;s9;s19;s20;s5d8;s7s8;s8s10s11;s9s16s18;d7;d9;s17;s6s21;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s28;/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;-4.8554,2.6801,0;-6.1823,1.5623,0;-5.503,3.4488,0;-6.8299,2.331,0;-5.1983,1.7407,0;-6.4935,3.2782,0;-6.0578,-.5118,0;-3.4612,-.0043,0;-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;-6.4935,5.0282,0;-.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;-4.4223,2.43,0;-4.5343,3.0634,0;-6.6146,1.311,0;-6.0095,1.0931,0;-5.0699,3.6988,0;-5.673,3.919,0;-7.2644,2.5785,0;-7.1498,1.9468,0;-4.7058,1.6543,0;-6.9863,3.3631,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;-6.9265,5.2782,0;

Duplicates CHEMBL109057_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109057_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109057_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109057_p0.sdf

Formula	C₂₁H₂₈N₄O₄
MW	400.48
InChIKey	QZTAQDBXFRLZIN-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
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	1.05
logP	1.2427
PSA	94.47
MR	119.763
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.40156
PM7_Total_Energy_ev	-4883.30139
PM7_Electronic_Energy_ev	-38673.2581
PM7_Dipole_Debye	5.92016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.206
PM7_LUMO_Energy_ev	-0.28
PM7_COSMO_Area_square_ang	425.09
PM7_COSMO_Volue_cubic_ang	473.7
PM7_Electron_Affinity_ev	0.28
PM7_Ionization_Energy_ev	8.206
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-4.243
PM7_Electronigativity_ev	4.243
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	2.2713914963411557
OPENEYE_Name	~{N}-(4-hydroxycyclohexyl)-~{N}-methyl-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(C4CCC(CC4)O)C
Canonical_SMILES	O[C@@H]1CC[C@@H](CC1)N(C(=O)CCCOc1ccc2c(c1)CN1C(=N2)NC(=O)C1)C
InChI	1/C21H28N4O4/c1-24(15-4-6-16(26)7-5-15)20(28)3-2-10-29-17-8-9-18-14(11-17)12-25-13-19(27)23-21(25)22-18/h8-9,11,15-16,26H,2-7,10,12-13H2,1H3,(H,22,23,27)/f/h23H
InChI_3D	1S/C21H28N4O4/c1-24(15-4-6-16(26)7-5-15)20(28)3-2-10-29-17-8-9-18-14(11-17)12-25-13-19(27)23-21(25)22-18/h8-9,11,15-16,26H,2-7,10,12-13H2,1H3,(H,22,23,27)/t15-,16+
AuxInfo	1/1/N:18,20,19,12,13,14,15,2,1,21,3,10,11,4,16,17,6,5,7,9,8,22,23,25,24,28,26,27,29/E:(4,5)(6,7)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;;s12;s13;s12s13;s14s15;;s9;s19;s20;s5d8;s7s8;s8s10s11;s9s16s18;d7;d9;s17;s6s21;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s28;/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;-4.8554,2.6801,0;-6.1823,1.5623,0;-5.503,3.4488,0;-6.8299,2.331,0;-5.1983,1.7407,0;-6.4935,3.2782,0;-6.0578,-.5118,0;-3.4612,-.0043,0;-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;-6.4935,5.0282,0;-.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;-4.4223,2.43,0;-4.5343,3.0634,0;-6.6146,1.311,0;-6.0095,1.0931,0;-5.0699,3.6988,0;-5.673,3.919,0;-7.2644,2.5785,0;-7.1498,1.9468,0;-4.7058,1.6543,0;-6.9863,3.3631,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;-6.9265,5.2782,0;
Duplicates	CHEMBL109057_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109057_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109057_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109057_p0.sdf