CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110499_p7 (11346)

Formula C₂₃H₃₃N₄O₃

MW 413.54

InChIKey LCDLGYJUVIPFGM-GMMFOSDINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

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 3.33

logP 3.2647

PSA 85.73

MR 129.215

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.35277

PM7_Total_Energy_ev -4895.81098

PM7_Electronic_Energy_ev -41345.68771

PM7_Dipole_Debye 20.86033

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.63

PM7_LUMO_Energy_ev -4.466

PM7_COSMO_Area_square_ang 449.22

PM7_COSMO_Volue_cubic_ang 508.8

PM7_Electron_Affinity_ev 4.466

PM7_Ionization_Energy_ev 10.63

PM7_Energy_Gap_ev 6.164

PM7_Global_Hardness_ev 3.082

PM7_Global_Softness_ev 0.3244646333549643

PM7_Chemical_Potential_ev -7.548

PM7_Electronigativity_ev 7.548

PM7_Back_Donation_Energy_ev -0.7705

PM7_Electrophilicity_ev 9.242748864373784

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

SMILES c1cc(cc2c1[NH+]=C3NC(=O)C(N3C2)(C)C)OCCCC(=O)N(C4CCCCC4)C

Canonical_SMILES O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)CN1C(=[NH]2)NC(=O)C1(C)C

InChI 1/C23H32N4O3/c1-23(2)21(29)25-22-24-19-12-11-18(14-16(19)15-27(22)23)30-13-7-10-20(28)26(3)17-8-5-4-6-9-17/h11-12,14,17H,4-10,13,15H2,1-3H3,(H,24,25,29)/p+1/fC23H33N4O3/h24-25H/q+1

InChI_3D 1S/C23H33N4O3/c1-23(2)21(29)25-22-24-19-12-11-18(14-16(19)15-27(22)23)30-13-7-10-20(28)26(3)17-8-5-4-6-9-17/h11-12,14,17,24H,4-10,13,15H2,1-3H3,(H,25,29)

AuxInfo 1/1/N:18,19,20,11,12,13,22,14,15,21,2,1,23,3,10,4,16,6,5,9,7,8,17,24,25,27,26,29,28,30/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s14s15;s7;s17;s17;;s9;s21;s22;s5d8;s7s8;s8s10s17;s9s16s20;d7;d9;s6s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s24;/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;-5.1983,1.7407,0;4.4313,1.3165,0;3.7201,2.9155,0;5.2975,1.8162,0;-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;.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;-4.7053,1.6572,0;3.2632,2.7123,0;4.1769,3.1187,0;3.5169,3.3723,0;5.5473,1.3831,0;5.7306,2.0661,0;5.0476,2.2493,0;-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 CHEMBL110499_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110499_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110499_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110499_p7.sdf

Formula	C₂₃H₃₃N₄O₃
MW	413.54
InChIKey	LCDLGYJUVIPFGM-GMMFOSDINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
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	3.33
logP	3.2647
PSA	85.73
MR	129.215
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.35277
PM7_Total_Energy_ev	-4895.81098
PM7_Electronic_Energy_ev	-41345.68771
PM7_Dipole_Debye	20.86033
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.63
PM7_LUMO_Energy_ev	-4.466
PM7_COSMO_Area_square_ang	449.22
PM7_COSMO_Volue_cubic_ang	508.8
PM7_Electron_Affinity_ev	4.466
PM7_Ionization_Energy_ev	10.63
PM7_Energy_Gap_ev	6.164
PM7_Global_Hardness_ev	3.082
PM7_Global_Softness_ev	0.3244646333549643
PM7_Chemical_Potential_ev	-7.548
PM7_Electronigativity_ev	7.548
PM7_Back_Donation_Energy_ev	-0.7705
PM7_Electrophilicity_ev	9.242748864373784
OPENEYE_Name	~{N}-cyclohexyl-4-[(3,3-dimethyl-2-oxo-1,5-dihydroimidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]-~{N}-methyl-butanamide
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)C(N3C2)(C)C)OCCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	O=C(N(C1CCCCC1)C)CCCOc1ccc2c(c1)CN1C(=[NH]2)NC(=O)C1(C)C
InChI	1/C23H32N4O3/c1-23(2)21(29)25-22-24-19-12-11-18(14-16(19)15-27(22)23)30-13-7-10-20(28)26(3)17-8-5-4-6-9-17/h11-12,14,17H,4-10,13,15H2,1-3H3,(H,24,25,29)/p+1/fC23H33N4O3/h24-25H/q+1
InChI_3D	1S/C23H33N4O3/c1-23(2)21(29)25-22-24-19-12-11-18(14-16(19)15-27(22)23)30-13-7-10-20(28)26(3)17-8-5-4-6-9-17/h11-12,14,17,24H,4-10,13,15H2,1-3H3,(H,25,29)
AuxInfo	1/1/N:18,19,20,11,12,13,22,14,15,21,2,1,23,3,10,4,16,6,5,9,7,8,17,24,25,27,26,29,28,30/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s14s15;s7;s17;s17;;s9;s21;s22;s5d8;s7s8;s8s10s17;s9s16s20;d7;d9;s6s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s24;/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;-5.1983,1.7407,0;4.4313,1.3165,0;3.7201,2.9155,0;5.2975,1.8162,0;-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;.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;-4.7053,1.6572,0;3.2632,2.7123,0;4.1769,3.1187,0;3.5169,3.3723,0;5.5473,1.3831,0;5.7306,2.0661,0;5.0476,2.2493,0;-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	CHEMBL110499_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110499_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110499_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110499_p7.sdf