CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108602_p7 (9216)

Formula C₂₇H₃₃N₄O₃

MW 461.58

InChIKey QBDOMJLNQVGRTB-CZDOYTJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 4.2274

PSA 85.73

MR 144.05

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.91134

PM7_Total_Energy_ev -5386.27277

PM7_Electronic_Energy_ev -47491.77405

PM7_Dipole_Debye 17.84266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.613

PM7_LUMO_Energy_ev -4.372

PM7_COSMO_Area_square_ang 491.94

PM7_COSMO_Volue_cubic_ang 564.93

PM7_Electron_Affinity_ev 4.372

PM7_Ionization_Energy_ev 10.613

PM7_Energy_Gap_ev 6.241

PM7_Global_Hardness_ev 3.1205

PM7_Global_Softness_ev 0.3204614645088928

PM7_Chemical_Potential_ev -7.4925

PM7_Electronigativity_ev 7.4925

PM7_Back_Donation_Energy_ev -0.780125

PM7_Electrophilicity_ev 8.994961744912674

OPENEYE_Name ~{N}-cyclohexyl-~{N}-methyl-4-[[(3~{S})-2-oxo-3-phenyl-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl]oxy]butanamide

SMILES c1ccc(cc1)C2C(=O)NC3=[NH+]c4ccc(cc4CN32)OCCCC(=O)N(C5CCCCC5)C

Canonical_SMILES O=C1NC2=[NH]c3c(CN2[C@H]1c1ccccc1)cc(cc3)OCCCC(=O)N(C1CCCCC1)C

InChI 1/C27H32N4O3/c1-30(21-11-6-3-7-12-21)24(32)13-8-16-34-22-14-15-23-20(17-22)18-31-25(19-9-4-2-5-10-19)26(33)29-27(31)28-23/h2,4-5,9-10,14-15,17,21,25H,3,6-8,11-13,16,18H2,1H3,(H,28,29,33)/p+1/fC27H33N4O3/h28-29H/q+1

InChI_3D 1S/C27H33N4O3/c1-30(21-11-6-3-7-12-21)24(32)13-8-16-34-22-14-15-23-20(17-22)18-31-25(19-9-4-2-5-10-19)26(33)29-27(31)28-23/h2,4-5,9-10,14-15,17,21,25,28H,3,6-8,11-13,16,18H2,1H3,(H,29,33)/t25-/m0/s1

AuxInfo 1/1/N:24,1,17,2,3,18,19,26,4,5,20,21,25,7,6,27,8,16,9,10,23,12,11,15,22,13,14,28,29,31,30,33,32,34/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;;s10;;s17;s17;s18;s19;s9s13;s20s21;;s15;s25;s26;s11d14;s13s14;s14s16s22;s15s23s24;d13;d15;s12s27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;s28;/rC:7.6885,3.1956,0;7.6911,2.1956,0;6.8241,3.6984,0;6.8204,1.6933,0;5.9534,3.1961,0;.8679,-.4978,0;;.8679,1.5135,0;5.9471,2.191,0;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;-6.0578,-.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;-.8675,1.5032,0;8.1216,3.4455,0;8.1244,1.9461,0;6.825,4.1984,0;6.8217,1.1933,0;5.5212,3.4475,0;.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;-6.3091,-.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;

Duplicates CHEMBL108602_p7;CHEMBL108736_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108602_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108602_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108602_p7.sdf

Formula	C₂₇H₃₃N₄O₃
MW	461.58
InChIKey	QBDOMJLNQVGRTB-CZDOYTJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	4.2274
PSA	85.73
MR	144.05
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.91134
PM7_Total_Energy_ev	-5386.27277
PM7_Electronic_Energy_ev	-47491.77405
PM7_Dipole_Debye	17.84266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.613
PM7_LUMO_Energy_ev	-4.372
PM7_COSMO_Area_square_ang	491.94
PM7_COSMO_Volue_cubic_ang	564.93
PM7_Electron_Affinity_ev	4.372
PM7_Ionization_Energy_ev	10.613
PM7_Energy_Gap_ev	6.241
PM7_Global_Hardness_ev	3.1205
PM7_Global_Softness_ev	0.3204614645088928
PM7_Chemical_Potential_ev	-7.4925
PM7_Electronigativity_ev	7.4925
PM7_Back_Donation_Energy_ev	-0.780125
PM7_Electrophilicity_ev	8.994961744912674
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-4-[[(3~{S})-2-oxo-3-phenyl-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl]oxy]butanamide
SMILES	c1ccc(cc1)C2C(=O)NC3=[NH+]c4ccc(cc4CN32)OCCCC(=O)N(C5CCCCC5)C
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2[C@H]1c1ccccc1)cc(cc3)OCCCC(=O)N(C1CCCCC1)C
InChI	1/C27H32N4O3/c1-30(21-11-6-3-7-12-21)24(32)13-8-16-34-22-14-15-23-20(17-22)18-31-25(19-9-4-2-5-10-19)26(33)29-27(31)28-23/h2,4-5,9-10,14-15,17,21,25H,3,6-8,11-13,16,18H2,1H3,(H,28,29,33)/p+1/fC27H33N4O3/h28-29H/q+1
InChI_3D	1S/C27H33N4O3/c1-30(21-11-6-3-7-12-21)24(32)13-8-16-34-22-14-15-23-20(17-22)18-31-25(19-9-4-2-5-10-19)26(33)29-27(31)28-23/h2,4-5,9-10,14-15,17,21,25,28H,3,6-8,11-13,16,18H2,1H3,(H,29,33)/t25-/m0/s1
AuxInfo	1/1/N:24,1,17,2,3,18,19,26,4,5,20,21,25,7,6,27,8,16,9,10,23,12,11,15,22,13,14,28,29,31,30,33,32,34/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;;;s10;;s17;s17;s18;s19;s9s13;s20s21;;s15;s25;s26;s11d14;s13s14;s14s16s22;s15s23s24;d13;d15;s12s27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;s28;/rC:7.6885,3.1956,0;7.6911,2.1956,0;6.8241,3.6984,0;6.8204,1.6933,0;5.9534,3.1961,0;.8679,-.4978,0;;.8679,1.5135,0;5.9471,2.191,0;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;-6.0578,-.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;-.8675,1.5032,0;8.1216,3.4455,0;8.1244,1.9461,0;6.825,4.1984,0;6.8217,1.1933,0;5.5212,3.4475,0;.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;-6.3091,-.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;
Duplicates	CHEMBL108602_p7;CHEMBL108736_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108602_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108602_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108602_p7.sdf