CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193496_p7 (2535997)

Formula C₂₁H₂₆N₅O₄

MW 412.47

InChIKey AMJMJZJAJYZGTH-CFQGKPJNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 2.1944

PSA 105.82

MR 117.356

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.41507

PM7_Total_Energy_ev -5035.8598

PM7_Electronic_Energy_ev -43214.77125

PM7_Dipole_Debye 3.33185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.09

PM7_LUMO_Energy_ev -3.849

PM7_COSMO_Area_square_ang 405.22

PM7_COSMO_Volue_cubic_ang 467.35

PM7_Electron_Affinity_ev 3.849

PM7_Ionization_Energy_ev 11.09

PM7_Energy_Gap_ev 7.241

PM7_Global_Hardness_ev 3.6205

PM7_Global_Softness_ev 0.2762049440684988

PM7_Chemical_Potential_ev -7.4695

PM7_Electronigativity_ev 7.4695

PM7_Back_Donation_Energy_ev -0.905125

PM7_Electrophilicity_ev 7.70521064079547

OPENEYE_Name (2~{S})-1-[2-(5-oxo-1,4-oxazepan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-1-ium-9-yl]pyrrolidine-2-carboxamide

SMILES c1cc(cc2c1-c3[nH+]c(cn3CCO2)N4C(=O)CCOCC4)N5CCCC5C(=O)N

Canonical_SMILES NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1c2[nH]c(c1)N1CCOCCC1=O

InChI 1/C21H25N5O4/c22-20(28)16-2-1-6-25(16)14-3-4-15-17(12-14)30-11-7-24-13-18(23-21(15)24)26-8-10-29-9-5-19(26)27/h3-4,12-13,16H,1-2,5-11H2,(H2,22,28)/p+1/fC21H26N5O4/h23H,22H2/q+1

InChI_3D 1S/C21H26N5O4/c22-20(28)16-2-1-6-25(16)14-3-4-15-17(12-14)30-11-7-24-13-18(23-21(15)24)26-8-10-29-9-5-19(26)27/h3-4,12-13,16,23H,1-2,5-11H2,(H2,22,28)/t16-/m0/s1

AuxInfo 1/1/N:13,14,2,1,12,16,15,17,18,20,19,3,4,6,5,21,7,8,10,11,9,26,22,23,24,25,27,28,30,29/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;s10;;s13;;s13;;s12;s15;s17;s11s14;s8d9;s4s9s15;s6s16s21;s8s10s17;s11;d10;d11;s7s19;s18s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;s26;s22;/rC:.4082,-3.6296,0;.0333,-4.5566,0;1.639,-5.206,0;2.4124,-1.1013,0;1.3985,-3.4907,0;.6487,-5.3448,0;2.0139,-4.2789,0;1.4304,-.9126,0;1.631,-2.5181,0;;-2.4494,-6.5827,0;-.6197,.7929,0;.1621,-7.8899,0;-.7669,-7.5159,0;3.4329,-2.5367,0;.802,-7.1215,0;1.6419,.7688,0;-.3849,1.7722,0;3.6453,-3.5139,0;1.4246,1.748,0;-.7006,-6.5165,0;.9475,-1.7883,0;2.5364,-2.0936,0;.2737,-6.2719,0;1.0058,-.0072,0;-2.9818,-5.7362,0;-.4415,-.8973,0;-2.9162,-7.467,0;3.0138,-4.2892,0;.5218,2.194,0;.1005,-3.2355,0;-.4619,-4.626,0;1.9467,-5.6001,0;2.7774,-.7595,0;-.9354,.4052,0;-1.0679,1.0146,0;-.0717,-8.3319,0;.5775,-8.1683,0;-1.2595,-7.4304,0;-.9037,-7.9968,0;3.5492,-2.0504,0;3.9329,-2.5419,0;1.1499,-7.4805,0;1.196,-6.8137,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;4.098,-3.3016,0;3.953,-3.908,0;1.5401,2.2345,0;1.9246,1.7443,0;-.7713,-6.0215,0;-2.7483,-5.294,0;-3.4814,-5.7551,0;.4513,-1.8503,0;

Duplicates CHEMBL5193496_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193496_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193496_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193496_p7.sdf

Formula	C₂₁H₂₆N₅O₄
MW	412.47
InChIKey	AMJMJZJAJYZGTH-CFQGKPJNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	2.1944
PSA	105.82
MR	117.356
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.41507
PM7_Total_Energy_ev	-5035.8598
PM7_Electronic_Energy_ev	-43214.77125
PM7_Dipole_Debye	3.33185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.09
PM7_LUMO_Energy_ev	-3.849
PM7_COSMO_Area_square_ang	405.22
PM7_COSMO_Volue_cubic_ang	467.35
PM7_Electron_Affinity_ev	3.849
PM7_Ionization_Energy_ev	11.09
PM7_Energy_Gap_ev	7.241
PM7_Global_Hardness_ev	3.6205
PM7_Global_Softness_ev	0.2762049440684988
PM7_Chemical_Potential_ev	-7.4695
PM7_Electronigativity_ev	7.4695
PM7_Back_Donation_Energy_ev	-0.905125
PM7_Electrophilicity_ev	7.70521064079547
OPENEYE_Name	(2~{S})-1-[2-(5-oxo-1,4-oxazepan-4-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-1-ium-9-yl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc2c1-c3[nH+]c(cn3CCO2)N4C(=O)CCOCC4)N5CCCC5C(=O)N
Canonical_SMILES	NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1c2[nH]c(c1)N1CCOCCC1=O
InChI	1/C21H25N5O4/c22-20(28)16-2-1-6-25(16)14-3-4-15-17(12-14)30-11-7-24-13-18(23-21(15)24)26-8-10-29-9-5-19(26)27/h3-4,12-13,16H,1-2,5-11H2,(H2,22,28)/p+1/fC21H26N5O4/h23H,22H2/q+1
InChI_3D	1S/C21H26N5O4/c22-20(28)16-2-1-6-25(16)14-3-4-15-17(12-14)30-11-7-24-13-18(23-21(15)24)26-8-10-29-9-5-19(26)27/h3-4,12-13,16,23H,1-2,5-11H2,(H2,22,28)/t16-/m0/s1
AuxInfo	1/1/N:13,14,2,1,12,16,15,17,18,20,19,3,4,6,5,21,7,8,10,11,9,26,22,23,24,25,27,28,30,29/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;s10;;s13;;s13;;s12;s15;s17;s11s14;s8d9;s4s9s15;s6s16s21;s8s10s17;s11;d10;d11;s7s19;s18s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;s26;s22;/rC:.4082,-3.6296,0;.0333,-4.5566,0;1.639,-5.206,0;2.4124,-1.1013,0;1.3985,-3.4907,0;.6487,-5.3448,0;2.0139,-4.2789,0;1.4304,-.9126,0;1.631,-2.5181,0;;-2.4494,-6.5827,0;-.6197,.7929,0;.1621,-7.8899,0;-.7669,-7.5159,0;3.4329,-2.5367,0;.802,-7.1215,0;1.6419,.7688,0;-.3849,1.7722,0;3.6453,-3.5139,0;1.4246,1.748,0;-.7006,-6.5165,0;.9475,-1.7883,0;2.5364,-2.0936,0;.2737,-6.2719,0;1.0058,-.0072,0;-2.9818,-5.7362,0;-.4415,-.8973,0;-2.9162,-7.467,0;3.0138,-4.2892,0;.5218,2.194,0;.1005,-3.2355,0;-.4619,-4.626,0;1.9467,-5.6001,0;2.7774,-.7595,0;-.9354,.4052,0;-1.0679,1.0146,0;-.0717,-8.3319,0;.5775,-8.1683,0;-1.2595,-7.4304,0;-.9037,-7.9968,0;3.5492,-2.0504,0;3.9329,-2.5419,0;1.1499,-7.4805,0;1.196,-6.8137,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;4.098,-3.3016,0;3.953,-3.908,0;1.5401,2.2345,0;1.9246,1.7443,0;-.7713,-6.0215,0;-2.7483,-5.294,0;-3.4814,-5.7551,0;.4513,-1.8503,0;
Duplicates	CHEMBL5193496_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193496_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193496_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193496_p7.sdf