CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110088_p0_t1 (10875)

Formula C₂₁H₂₉N₄O₃

MW 385.49

InChIKey XQYZHPOMRQBVEW-JMKKTTJSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.9963

PSA 82.52

MR 112.542

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.54269

PM7_Total_Energy_ev -4594.66406

PM7_Electronic_Energy_ev -36798.76828

PM7_Dipole_Debye 27.57452

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.581

PM7_LUMO_Energy_ev -4.064

PM7_COSMO_Area_square_ang 418.65

PM7_COSMO_Volue_cubic_ang 463.83

PM7_Electron_Affinity_ev 4.064

PM7_Ionization_Energy_ev 10.581

PM7_Energy_Gap_ev 6.517

PM7_Global_Hardness_ev 3.2585

PM7_Global_Softness_ev 0.3068896731624981

PM7_Chemical_Potential_ev -7.3225

PM7_Electronigativity_ev 7.3225

PM7_Back_Donation_Energy_ev -0.814625

PM7_Electrophilicity_ev 8.22755965168022

OPENEYE_Name ~{N}-cyclohexyl-4-[(3-hydroxy-5,10-dihydroimidazo[2,1-b]quinazolin-1-ium-7-yl)oxy]-~{N}-methyl-butanamide

SMILES c1cc(cc2c1Nc3n(c(c[nH+]3)O)C2)OCCCC(=O)N(C4CCCCC4)C

Canonical_SMILES O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)Cn1c(N2)[nH]cc1O

InChI 1/C21H28N4O3/c1-24(16-6-3-2-4-7-16)19(26)8-5-11-28-17-9-10-18-15(12-17)14-25-20(27)13-22-21(25)23-18/h9-10,12-13,16,27H,2-8,11,14H2,1H3,(H,22,23)/p+1/fC21H29N4O3/h22-23H/q+1

InChI_3D 1S/C21H29N4O3/c1-24(16-6-3-2-4-7-16)19(26)8-5-11-28-17-9-10-18-15(12-17)14-25-20(27)13-22-21(25)23-18/h9-10,12-13,16,22-23,27H,2-8,11,14H2,1H3

AuxInfo 1/1/N:18,12,13,14,20,15,16,19,2,1,21,3,4,11,5,17,7,6,10,8,9,23,24,25,22,26,27,28/E:(3,4)(6,7)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;;;s5;;s12;s12;s13;s14;s15s16;;s10;s19;s20;s8s9s11;s4d9;s6s9;s10s17s18;d10;s8;s7s21;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s27;/rC:.8679,-.4978,0;;.8679,1.5135,0;5.0234,.501,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;4.4313,1.3165,0;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;-5.1983,1.7407,0;-6.0578,-.5118,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;3.4726,1.0054,0;4.4307,-.3142,0;2.6037,-.4989,0;-5.1932,-.0093,0;-4.3229,-1.5068,0;4.7406,2.2674,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;5.5234,.5008,0;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;-4.7053,1.6572,0;-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;2.6029,-.9989,0;4.4062,2.6391,0;

Duplicates CHEMBL110088_p0_t1;CHEMBL110088_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110088_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110088_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110088_p0_t1.sdf

Formula	C₂₁H₂₉N₄O₃
MW	385.49
InChIKey	XQYZHPOMRQBVEW-JMKKTTJSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.9963
PSA	82.52
MR	112.542
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.54269
PM7_Total_Energy_ev	-4594.66406
PM7_Electronic_Energy_ev	-36798.76828
PM7_Dipole_Debye	27.57452
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.581
PM7_LUMO_Energy_ev	-4.064
PM7_COSMO_Area_square_ang	418.65
PM7_COSMO_Volue_cubic_ang	463.83
PM7_Electron_Affinity_ev	4.064
PM7_Ionization_Energy_ev	10.581
PM7_Energy_Gap_ev	6.517
PM7_Global_Hardness_ev	3.2585
PM7_Global_Softness_ev	0.3068896731624981
PM7_Chemical_Potential_ev	-7.3225
PM7_Electronigativity_ev	7.3225
PM7_Back_Donation_Energy_ev	-0.814625
PM7_Electrophilicity_ev	8.22755965168022
OPENEYE_Name	~{N}-cyclohexyl-4-[(3-hydroxy-5,10-dihydroimidazo[2,1-b]quinazolin-1-ium-7-yl)oxy]-~{N}-methyl-butanamide
SMILES	c1cc(cc2c1Nc3n(c(c[nH+]3)O)C2)OCCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)Cn1c(N2)[nH]cc1O
InChI	1/C21H28N4O3/c1-24(16-6-3-2-4-7-16)19(26)8-5-11-28-17-9-10-18-15(12-17)14-25-20(27)13-22-21(25)23-18/h9-10,12-13,16,27H,2-8,11,14H2,1H3,(H,22,23)/p+1/fC21H29N4O3/h22-23H/q+1
InChI_3D	1S/C21H29N4O3/c1-24(16-6-3-2-4-7-16)19(26)8-5-11-28-17-9-10-18-15(12-17)14-25-20(27)13-22-21(25)23-18/h9-10,12-13,16,22-23,27H,2-8,11,14H2,1H3
AuxInfo	1/1/N:18,12,13,14,20,15,16,19,2,1,21,3,4,11,5,17,7,6,10,8,9,23,24,25,22,26,27,28/E:(3,4)(6,7)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;;;s5;;s12;s12;s13;s14;s15s16;;s10;s19;s20;s8s9s11;s4d9;s6s9;s10s17s18;d10;s8;s7s21;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s27;/rC:.8679,-.4978,0;;.8679,1.5135,0;5.0234,.501,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;4.4313,1.3165,0;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;-5.1983,1.7407,0;-6.0578,-.5118,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;3.4726,1.0054,0;4.4307,-.3142,0;2.6037,-.4989,0;-5.1932,-.0093,0;-4.3229,-1.5068,0;4.7406,2.2674,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;5.5234,.5008,0;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;-4.7053,1.6572,0;-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;2.6029,-.9989,0;4.4062,2.6391,0;
Duplicates	CHEMBL110088_p0_t1;CHEMBL110088_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110088_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110088_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110088_p0_t1.sdf