CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111250_s0_p7 (12234)

Formula C₂₁H₂₂N₄O₄

MW 394.43

InChIKey OSMZQODSQZAXHL-FSYABMEJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 3.0117

PSA 138.75

MR 112.453

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.71436

PM7_Total_Energy_ev -4799.44882

PM7_Electronic_Energy_ev -38277.33554

PM7_Dipole_Debye 31.09173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.657

PM7_LUMO_Energy_ev -2.147

PM7_COSMO_Area_square_ang 410.5

PM7_COSMO_Volue_cubic_ang 469.94

PM7_Electron_Affinity_ev 2.147

PM7_Ionization_Energy_ev 7.657

PM7_Energy_Gap_ev 5.51

PM7_Global_Hardness_ev 2.755

PM7_Global_Softness_ev 0.3629764065335753

PM7_Chemical_Potential_ev -4.902

PM7_Electronigativity_ev 4.902

PM7_Back_Donation_Energy_ev -0.68875

PM7_Electrophilicity_ev 4.361089655172414

OPENEYE_Name (2~{S},3~{R})-3-[3-[[amino(azaniumylidene)methyl]amino]propyl]-4-oxo-1-(4-phenylbenzoyl)azetidine-2-carboxylate

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)N3C(=O)C(C3C(=O)[O-])CCCNC(=[NH2+])N

Canonical_SMILES O=C(N1C(=O)[C@@H]([C@H]1C(=O)O)CCCNC(=[NH2])N)c1ccc(cc1)c1ccccc1

InChI 1/C21H22N4O4/c22-21(23)24-12-4-7-16-17(20(28)29)25(19(16)27)18(26)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17H,4,7,12H2,(H,28,29)(H4,22,23,24)/f/h24H,22-23H2

InChI_3D 1S/C21H23N4O4/c22-21(23)24-12-4-7-16-17(20(28)29)25(19(16)27)18(26)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17,24H,4,7,12,22-23H2,(H,28,29)/t16-,17+/m1/s1

AuxInfo 1/1/N:1,2,3,20,4,5,19,6,7,8,9,21,10,11,12,17,18,14,13,15,16,22,24,25,23,27,26,28,29/E:(2,3)(5,6)(8,9)(10,11)(22,23)(28,29)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+NNNOOOO-HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;;;s13;s15s17;s17;s19;s20;d16;s13s14s18;s16;s16s21;d13;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s22;/rC:.1871,7.5218,0;-.5257,6.8204,0;1.1525,7.2609,0;-.2705,5.8481,0;1.4077,6.2886,0;.2386,3.9086,0;1.9168,4.3491,0;.4938,2.9363,0;2.172,3.3768,0;.6975,5.5773,0;.9514,4.6101,0;1.4618,2.6655,0;.0051,.9999,0;1.7157,1.6983,0;.9948,-1.0051,0;-4.5044,-.8431,0;;.9999,-.0051,0;-1,.0051,0;-2,.0102,0;-3,.0153,0;-5.5043,-.838,0;1.005,.9948,0;-4.0088,-1.7116,0;-3.9999,.0204,0;-.6984,1.7106,0;2.6803,1.4345,0;.1262,-1.5007,0;1.8583,-1.5095,0;.0601,8.0054,0;-1.0078,6.9529,0;1.5073,7.6131,0;-.6269,5.4974,0;1.8904,6.1581,0;-.2435,4.0412,0;2.2716,4.7014,0;.1375,2.5856,0;2.6547,3.2464,0;-.0026,-.5,0;1.4999,-.0077,0;-1.0025,-.4949,0;-.9974,.5051,0;-2.0025,-.4898,0;-1.9974,.5102,0;-3.0025,-.4847,0;-2.9974,.5153,0;-5.7521,-.4037,0;-4.261,-2.1434,0;-3.5088,-1.7142,0;-4.2477,.4547,0;-5.7566,-1.2697,0;

Duplicates CHEMBL111250_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111250_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111250_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111250_s0_p7.sdf

Formula	C₂₁H₂₂N₄O₄
MW	394.43
InChIKey	OSMZQODSQZAXHL-FSYABMEJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	3.0117
PSA	138.75
MR	112.453
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.71436
PM7_Total_Energy_ev	-4799.44882
PM7_Electronic_Energy_ev	-38277.33554
PM7_Dipole_Debye	31.09173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.657
PM7_LUMO_Energy_ev	-2.147
PM7_COSMO_Area_square_ang	410.5
PM7_COSMO_Volue_cubic_ang	469.94
PM7_Electron_Affinity_ev	2.147
PM7_Ionization_Energy_ev	7.657
PM7_Energy_Gap_ev	5.51
PM7_Global_Hardness_ev	2.755
PM7_Global_Softness_ev	0.3629764065335753
PM7_Chemical_Potential_ev	-4.902
PM7_Electronigativity_ev	4.902
PM7_Back_Donation_Energy_ev	-0.68875
PM7_Electrophilicity_ev	4.361089655172414
OPENEYE_Name	(2~{S},3~{R})-3-[3-[[amino(azaniumylidene)methyl]amino]propyl]-4-oxo-1-(4-phenylbenzoyl)azetidine-2-carboxylate
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)N3C(=O)C(C3C(=O)[O-])CCCNC(=[NH2+])N
Canonical_SMILES	O=C(N1C(=O)[C@@H]([C@H]1C(=O)O)CCCNC(=[NH2])N)c1ccc(cc1)c1ccccc1
InChI	1/C21H22N4O4/c22-21(23)24-12-4-7-16-17(20(28)29)25(19(16)27)18(26)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17H,4,7,12H2,(H,28,29)(H4,22,23,24)/f/h24H,22-23H2
InChI_3D	1S/C21H23N4O4/c22-21(23)24-12-4-7-16-17(20(28)29)25(19(16)27)18(26)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17,24H,4,7,12,22-23H2,(H,28,29)/t16-,17+/m1/s1
AuxInfo	1/1/N:1,2,3,20,4,5,19,6,7,8,9,21,10,11,12,17,18,14,13,15,16,22,24,25,23,27,26,28,29/E:(2,3)(5,6)(8,9)(10,11)(22,23)(28,29)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+NNNOOOO-HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;;;s13;s15s17;s17;s19;s20;d16;s13s14s18;s16;s16s21;d13;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s22;/rC:.1871,7.5218,0;-.5257,6.8204,0;1.1525,7.2609,0;-.2705,5.8481,0;1.4077,6.2886,0;.2386,3.9086,0;1.9168,4.3491,0;.4938,2.9363,0;2.172,3.3768,0;.6975,5.5773,0;.9514,4.6101,0;1.4618,2.6655,0;.0051,.9999,0;1.7157,1.6983,0;.9948,-1.0051,0;-4.5044,-.8431,0;;.9999,-.0051,0;-1,.0051,0;-2,.0102,0;-3,.0153,0;-5.5043,-.838,0;1.005,.9948,0;-4.0088,-1.7116,0;-3.9999,.0204,0;-.6984,1.7106,0;2.6803,1.4345,0;.1262,-1.5007,0;1.8583,-1.5095,0;.0601,8.0054,0;-1.0078,6.9529,0;1.5073,7.6131,0;-.6269,5.4974,0;1.8904,6.1581,0;-.2435,4.0412,0;2.2716,4.7014,0;.1375,2.5856,0;2.6547,3.2464,0;-.0026,-.5,0;1.4999,-.0077,0;-1.0025,-.4949,0;-.9974,.5051,0;-2.0025,-.4898,0;-1.9974,.5102,0;-3.0025,-.4847,0;-2.9974,.5153,0;-5.7521,-.4037,0;-4.261,-2.1434,0;-3.5088,-1.7142,0;-4.2477,.4547,0;-5.7566,-1.2697,0;
Duplicates	CHEMBL111250_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111250_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111250_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111250_s0_p7.sdf