CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111141_s0_p7 (12099)

Formula C₁₅H₂₅N₅O₄

MW 339.39

InChIKey AWSIUUMSOHIGGV-UKHBUWOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 1.9375

PSA 150.78

MR 92.227

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.02836

PM7_Total_Energy_ev -4290.68562

PM7_Electronic_Energy_ev -32357.12446

PM7_Dipole_Debye 28.56543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.374

PM7_LUMO_Energy_ev -2.07

PM7_COSMO_Area_square_ang 370.22

PM7_COSMO_Volue_cubic_ang 414.44

PM7_Electron_Affinity_ev 2.07

PM7_Ionization_Energy_ev 7.374

PM7_Energy_Gap_ev 5.304

PM7_Global_Hardness_ev 2.652

PM7_Global_Softness_ev 0.3770739064856712

PM7_Chemical_Potential_ev -4.722

PM7_Electronigativity_ev 4.722

PM7_Back_Donation_Energy_ev -0.663

PM7_Electrophilicity_ev 4.203861990950227

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

SMILES C1(=O)C(C(N1C(=O)NC2CCCCC2)C(=O)[O-])CCCNC(=[NH2+])N

Canonical_SMILES OC(=O)[C@@H]1[C@@H](CCCNC(=[NH2])N)C(=O)N1C(=O)NC1CCCCC1

InChI 1/C15H25N5O4/c16-14(17)18-8-4-7-10-11(13(22)23)20(12(10)21)15(24)19-9-5-2-1-3-6-9/h9-11H,1-8H2,(H,19,24)(H,22,23)(H4,16,17,18)/f/h18-19H,16-17H2

InChI_3D 1S/C15H26N5O4/c16-14(17)18-8-4-7-10-11(13(22)23)20(12(10)21)15(24)19-9-5-2-1-3-6-9/h9-11,18H,1-8,16-17H2,(H,19,24)(H,22,23)/t10-,11+/m1/s1

AuxInfo 1/1/N:5,6,7,14,8,9,13,15,12,10,11,1,2,3,4,16,18,19,20,17,21,22,24,23/E:(2,3)(5,6)(16,17)(22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCN+NNNNOOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1;s2s10;s8s9;s10;s13;s14;d3;s1s4s11;s3;s3s15;s4s12;d1;d2;d4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s20;s16;/rC:.0051,.9999,0;.9948,-1.0051,0;-4.5044,-.8431,0;1.7157,1.6983,0;2.887,5.8988,0;1.9782,5.4817,0;3.7061,5.325,0;1.8874,4.4806,0;3.6153,4.3239,0;;.9999,-.0051,0;2.7055,3.8966,0;-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;1.4618,2.6655,0;-.6984,1.7106,0;.1262,-1.5007,0;2.6803,1.4345,0;1.8583,-1.5095,0;3.2414,6.2516,0;2.6019,6.3096,0;1.8512,5.9653,0;1.4799,5.4401,0;4.1888,5.1946,0;3.9179,5.7779,0;1.4051,4.6124,0;1.6729,4.0289,0;3.7451,3.8411,0;4.1135,4.3669,0;-.0026,-.5,0;1.4999,-.0077,0;2.9919,3.4867,0;-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;.9795,2.7974,0;-5.7566,-1.2697,0;

Duplicates CHEMBL111141_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111141_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111141_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111141_s0_p7.sdf

Formula	C₁₅H₂₅N₅O₄
MW	339.39
InChIKey	AWSIUUMSOHIGGV-UKHBUWOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	1.9375
PSA	150.78
MR	92.227
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.02836
PM7_Total_Energy_ev	-4290.68562
PM7_Electronic_Energy_ev	-32357.12446
PM7_Dipole_Debye	28.56543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.374
PM7_LUMO_Energy_ev	-2.07
PM7_COSMO_Area_square_ang	370.22
PM7_COSMO_Volue_cubic_ang	414.44
PM7_Electron_Affinity_ev	2.07
PM7_Ionization_Energy_ev	7.374
PM7_Energy_Gap_ev	5.304
PM7_Global_Hardness_ev	2.652
PM7_Global_Softness_ev	0.3770739064856712
PM7_Chemical_Potential_ev	-4.722
PM7_Electronigativity_ev	4.722
PM7_Back_Donation_Energy_ev	-0.663
PM7_Electrophilicity_ev	4.203861990950227
OPENEYE_Name	(2~{S},3~{R})-3-[3-[[amino(azaniumylidene)methyl]amino]propyl]-1-(cyclohexylcarbamoyl)-4-oxo-azetidine-2-carboxylate
SMILES	C1(=O)C(C(N1C(=O)NC2CCCCC2)C(=O)[O-])CCCNC(=[NH2+])N
Canonical_SMILES	OC(=O)[C@@H]1[C@@H](CCCNC(=[NH2])N)C(=O)N1C(=O)NC1CCCCC1
InChI	1/C15H25N5O4/c16-14(17)18-8-4-7-10-11(13(22)23)20(12(10)21)15(24)19-9-5-2-1-3-6-9/h9-11H,1-8H2,(H,19,24)(H,22,23)(H4,16,17,18)/f/h18-19H,16-17H2
InChI_3D	1S/C15H26N5O4/c16-14(17)18-8-4-7-10-11(13(22)23)20(12(10)21)15(24)19-9-5-2-1-3-6-9/h9-11,18H,1-8,16-17H2,(H,19,24)(H,22,23)/t10-,11+/m1/s1
AuxInfo	1/1/N:5,6,7,14,8,9,13,15,12,10,11,1,2,3,4,16,18,19,20,17,21,22,24,23/E:(2,3)(5,6)(16,17)(22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCN+NNNNOOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1;s2s10;s8s9;s10;s13;s14;d3;s1s4s11;s3;s3s15;s4s12;d1;d2;d4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;s20;s16;/rC:.0051,.9999,0;.9948,-1.0051,0;-4.5044,-.8431,0;1.7157,1.6983,0;2.887,5.8988,0;1.9782,5.4817,0;3.7061,5.325,0;1.8874,4.4806,0;3.6153,4.3239,0;;.9999,-.0051,0;2.7055,3.8966,0;-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;1.4618,2.6655,0;-.6984,1.7106,0;.1262,-1.5007,0;2.6803,1.4345,0;1.8583,-1.5095,0;3.2414,6.2516,0;2.6019,6.3096,0;1.8512,5.9653,0;1.4799,5.4401,0;4.1888,5.1946,0;3.9179,5.7779,0;1.4051,4.6124,0;1.6729,4.0289,0;3.7451,3.8411,0;4.1135,4.3669,0;-.0026,-.5,0;1.4999,-.0077,0;2.9919,3.4867,0;-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;.9795,2.7974,0;-5.7566,-1.2697,0;
Duplicates	CHEMBL111141_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111141_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111141_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111141_s0_p7.sdf