CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105793_p7 (6031)

Formula C₂₃H₂₅N₄O₃

MW 405.48

InChIKey NKUBLOJNVYYJOV-SBHXGUKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

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 2.18

logP 2.7394

PSA 85.73

MR 129.454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.31814

PM7_Total_Energy_ev -4786.4503

PM7_Electronic_Energy_ev -45380.63268

PM7_Dipole_Debye 8.12358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.14

PM7_LUMO_Energy_ev -4.515

PM7_COSMO_Area_square_ang 351.5

PM7_COSMO_Volue_cubic_ang 476.94

PM7_Electron_Affinity_ev 4.515

PM7_Ionization_Energy_ev 11.14

PM7_Energy_Gap_ev 6.625

PM7_Global_Hardness_ev 3.3125

PM7_Global_Softness_ev 0.3018867924528302

PM7_Chemical_Potential_ev -7.8275

PM7_Electronigativity_ev 7.8275

PM7_Back_Donation_Energy_ev -0.828125

PM7_Electrophilicity_ev 9.248265094339622

OPENEYE_Name 7-[4-(3,4-dihydro-2~{H}-quinolin-1-yl)-4-oxo-butoxy]-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-2-one

SMILES c1ccc2c(c1)CCCN2C(=O)CCCOc3ccc4c(c3)CN5C(=[NH+]4)NC(=O)C5

Canonical_SMILES O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)N1CCCc2c1cccc2

InChI 1/C23H24N4O3/c28-21-15-26-14-17-13-18(9-10-19(17)24-23(26)25-21)30-12-4-8-22(29)27-11-3-6-16-5-1-2-7-20(16)27/h1-2,5,7,9-10,13H,3-4,6,8,11-12,14-15H2,(H,24,25,28)/p+1/fC23H25N4O3/h24-25H/q+1

InChI_3D 1S/C23H25N4O3/c28-21-15-26-14-17-13-18(9-10-19(17)24-23(26)25-21)30-12-4-8-22(29)27-11-3-6-16-5-1-2-7-20(16)27/h1-2,5,7,9-10,13,24H,3-4,6,8,11-12,14-15H2,(H,25,28)

AuxInfo 1/1/N:1,2,19,22,3,16,5,21,6,4,20,23,7,17,18,8,9,12,10,11,13,15,14,24,25,27,26,28,29,30/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;;;;s8;s9;s13;s16;s19;s15;s21;s22;s10d14;s13s14;s11s15s20;s14s17s18;d13;d15;s12s23;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s24;/rC:-6.9265,-3.0345,0;-6.9324,-2.0256,0;-6.053,-3.5287,0;.8679,-.4978,0;-6.0647,-1.5109,0;;.8679,1.5135,0;-5.1895,-3.0244,0;1.7357,1.0057,0;1.7371,0,0;-5.191,-2.0155,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;-4.3198,-3.5246,0;2.6012,1.5124,0;4.4313,1.3165,0;-3.4461,-3.0216,0;-3.4476,-2.0128,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;-4.3229,-1.5068,0;3.4726,1.0054,0;6.0234,.5007,0;-5.1932,-.0093,0;-.8675,1.5032,0;-7.3577,-3.2876,0;-7.3676,-1.7794,0;-6.0495,-4.0287,0;.8677,-.9978,0;-6.0676,-1.0109,0;-.4327,-.2506,0;.8679,2.0135,0;-3.9985,-3.9077,0;-4.6409,-3.9079,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-2.9537,-2.9344,0;-3.2752,-3.4914,0;-3.2767,-1.543,0;-2.9551,-2.0993,0;-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 CHEMBL105793_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105793_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105793_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105793_p7.sdf

Formula	C₂₃H₂₅N₄O₃
MW	405.48
InChIKey	NKUBLOJNVYYJOV-SBHXGUKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
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	2.18
logP	2.7394
PSA	85.73
MR	129.454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.31814
PM7_Total_Energy_ev	-4786.4503
PM7_Electronic_Energy_ev	-45380.63268
PM7_Dipole_Debye	8.12358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.14
PM7_LUMO_Energy_ev	-4.515
PM7_COSMO_Area_square_ang	351.5
PM7_COSMO_Volue_cubic_ang	476.94
PM7_Electron_Affinity_ev	4.515
PM7_Ionization_Energy_ev	11.14
PM7_Energy_Gap_ev	6.625
PM7_Global_Hardness_ev	3.3125
PM7_Global_Softness_ev	0.3018867924528302
PM7_Chemical_Potential_ev	-7.8275
PM7_Electronigativity_ev	7.8275
PM7_Back_Donation_Energy_ev	-0.828125
PM7_Electrophilicity_ev	9.248265094339622
OPENEYE_Name	7-[4-(3,4-dihydro-2~{H}-quinolin-1-yl)-4-oxo-butoxy]-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-2-one
SMILES	c1ccc2c(c1)CCCN2C(=O)CCCOc3ccc4c(c3)CN5C(=[NH+]4)NC(=O)C5
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)N1CCCc2c1cccc2
InChI	1/C23H24N4O3/c28-21-15-26-14-17-13-18(9-10-19(17)24-23(26)25-21)30-12-4-8-22(29)27-11-3-6-16-5-1-2-7-20(16)27/h1-2,5,7,9-10,13H,3-4,6,8,11-12,14-15H2,(H,24,25,28)/p+1/fC23H25N4O3/h24-25H/q+1
InChI_3D	1S/C23H25N4O3/c28-21-15-26-14-17-13-18(9-10-19(17)24-23(26)25-21)30-12-4-8-22(29)27-11-3-6-16-5-1-2-7-20(16)27/h1-2,5,7,9-10,13,24H,3-4,6,8,11-12,14-15H2,(H,25,28)
AuxInfo	1/1/N:1,2,19,22,3,16,5,21,6,4,20,23,7,17,18,8,9,12,10,11,13,15,14,24,25,27,26,28,29,30/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;;;;s8;s9;s13;s16;s19;s15;s21;s22;s10d14;s13s14;s11s15s20;s14s17s18;d13;d15;s12s23;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s24;/rC:-6.9265,-3.0345,0;-6.9324,-2.0256,0;-6.053,-3.5287,0;.8679,-.4978,0;-6.0647,-1.5109,0;;.8679,1.5135,0;-5.1895,-3.0244,0;1.7357,1.0057,0;1.7371,0,0;-5.191,-2.0155,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;-4.3198,-3.5246,0;2.6012,1.5124,0;4.4313,1.3165,0;-3.4461,-3.0216,0;-3.4476,-2.0128,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;-4.3229,-1.5068,0;3.4726,1.0054,0;6.0234,.5007,0;-5.1932,-.0093,0;-.8675,1.5032,0;-7.3577,-3.2876,0;-7.3676,-1.7794,0;-6.0495,-4.0287,0;.8677,-.9978,0;-6.0676,-1.0109,0;-.4327,-.2506,0;.8679,2.0135,0;-3.9985,-3.9077,0;-4.6409,-3.9079,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-2.9537,-2.9344,0;-3.2752,-3.4914,0;-3.2767,-1.543,0;-2.9551,-2.0993,0;-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	CHEMBL105793_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105793_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105793_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105793_p7.sdf