CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13616_s0_p7 (11391)

Formula C₂₂H₃₂N₅O₄

MW 430.53

InChIKey DKWNMCUOEDMMIN-SLOLIGBQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.76

logP 1.1277

PSA 155.36

MR 122.549

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.49423

PM7_Total_Energy_ev -5240.77078

PM7_Electronic_Energy_ev -50146.919

PM7_Dipole_Debye 4.76817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.286

PM7_LUMO_Energy_ev -3.409

PM7_COSMO_Area_square_ang 406.68

PM7_COSMO_Volue_cubic_ang 536.76

PM7_Electron_Affinity_ev 3.409

PM7_Ionization_Energy_ev 12.286

PM7_Energy_Gap_ev 8.877

PM7_Global_Hardness_ev 4.4385

PM7_Global_Softness_ev 0.22530134054297624

PM7_Chemical_Potential_ev -7.8475

PM7_Electronigativity_ev 7.8475

PM7_Back_Donation_Energy_ev -1.109625

PM7_Electrophilicity_ev 6.93739509406331

OPENEYE_Name 2-[[(1~{R})-2-[(2~{S})-2-[[4-[amino(azaniumylidene)methyl]phenyl]methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]ammonio]acetate

SMILES c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCN2C(=O)C(C3CCCCC3)[NH2+]CC(=O)[O-]

Canonical_SMILES OC(=O)C[NH2+][C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)C(=[NH2])N)C1CCCCC1

InChI 1/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/p+1/fC22H32N5O4/h25-26H,23-24H2/q+1

InChI_3D 1S/C22H32N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13,23-24H2,(H,26,30)(H,28,29)/p+1/t17-,19+/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,3,4,1,2,16,17,20,21,6,19,5,18,10,22,7,8,9,23,25,27,26,24,30,31,28,29/E:(2,3)(4,5)(6,7)(8,9)(23,24)(28,29)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCN+NNNN+OOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s11;s12;s13;;s16;s8s16;s14s15;s6;s10;s9s19;d7;s9s17s18;s7;s8s20;s21s22;d8;d9;d10;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;s25;s25;s26;s27;s23;s27;/rC:-.763,-5.7591,0;.972,-5.7679,0;-.7579,-4.7539,0;.9771,-4.7627,0;.102,-6.261,0;.1122,-4.2506,0;.0969,-7.261,0;.991,-1.7551,0;1.7157,1.6983,0;4.3635,3.4272,0;-.6257,5.5165,0;-.7189,4.5208,0;.2807,5.9389,0;.1027,3.9416,0;1.1023,5.3597,0;;.0051,.9999,0;.9999,-.0051,0;1.0175,4.3582,0;.1173,-3.2506,0;3.3963,3.1733,0;1.4618,2.6655,0;-.7717,-7.7566,0;1.005,.9948,0;.9603,-7.7654,0;.1224,-2.2507,0;2.429,2.9194,0;1.8544,-2.2595,0;2.6803,1.4345,0;4.6273,4.3918,0;5.067,2.7165,0;-1.1969,-6.0075,0;1.4033,-6.0208,0;-1.1903,-4.503,0;1.4121,-4.5162,0;-.7541,5.9997,0;-1.124,5.4749,0;-1.2012,4.6526,0;-.932,4.0685,0;.6351,6.2917,0;-.0056,6.3488,0;-.2526,3.5899,0;.3866,3.53,0;1.5854,5.2307,0;1.3142,5.8126,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;1.5157,4.4012,0;-.3827,-3.2481,0;.6173,-3.2532,0;3.2693,3.6569,0;3.5232,2.6897,0;.9782,2.5386,0;-.7743,-8.2566,0;1.3946,-7.5176,0;.9578,-8.2654,0;-.3093,-1.9984,0;2.3021,3.403,0;-1.2034,-7.5044,0;2.556,2.4358,0;

Duplicates DB13616_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13616_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13616_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13616_s0_p7.sdf

Formula	C₂₂H₃₂N₅O₄
MW	430.53
InChIKey	DKWNMCUOEDMMIN-SLOLIGBQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.76
logP	1.1277
PSA	155.36
MR	122.549
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.49423
PM7_Total_Energy_ev	-5240.77078
PM7_Electronic_Energy_ev	-50146.919
PM7_Dipole_Debye	4.76817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.286
PM7_LUMO_Energy_ev	-3.409
PM7_COSMO_Area_square_ang	406.68
PM7_COSMO_Volue_cubic_ang	536.76
PM7_Electron_Affinity_ev	3.409
PM7_Ionization_Energy_ev	12.286
PM7_Energy_Gap_ev	8.877
PM7_Global_Hardness_ev	4.4385
PM7_Global_Softness_ev	0.22530134054297624
PM7_Chemical_Potential_ev	-7.8475
PM7_Electronigativity_ev	7.8475
PM7_Back_Donation_Energy_ev	-1.109625
PM7_Electrophilicity_ev	6.93739509406331
OPENEYE_Name	2-[[(1~{R})-2-[(2~{S})-2-[[4-[amino(azaniumylidene)methyl]phenyl]methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]ammonio]acetate
SMILES	c1cc(ccc1C(=[NH2+])N)CNC(=O)C2CCN2C(=O)C(C3CCCCC3)[NH2+]CC(=O)[O-]
Canonical_SMILES	OC(=O)C[NH2+][C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)C(=[NH2])N)C1CCCCC1
InChI	1/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/p+1/fC22H32N5O4/h25-26H,23-24H2/q+1
InChI_3D	1S/C22H32N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13,23-24H2,(H,26,30)(H,28,29)/p+1/t17-,19+/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,3,4,1,2,16,17,20,21,6,19,5,18,10,22,7,8,9,23,25,27,26,24,30,31,28,29/E:(2,3)(4,5)(6,7)(8,9)(23,24)(28,29)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCN+NNNN+OOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s11;s12;s13;;s16;s8s16;s14s15;s6;s10;s9s19;d7;s9s17s18;s7;s8s20;s21s22;d8;d9;d10;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s23;s25;s25;s26;s27;s23;s27;/rC:-.763,-5.7591,0;.972,-5.7679,0;-.7579,-4.7539,0;.9771,-4.7627,0;.102,-6.261,0;.1122,-4.2506,0;.0969,-7.261,0;.991,-1.7551,0;1.7157,1.6983,0;4.3635,3.4272,0;-.6257,5.5165,0;-.7189,4.5208,0;.2807,5.9389,0;.1027,3.9416,0;1.1023,5.3597,0;;.0051,.9999,0;.9999,-.0051,0;1.0175,4.3582,0;.1173,-3.2506,0;3.3963,3.1733,0;1.4618,2.6655,0;-.7717,-7.7566,0;1.005,.9948,0;.9603,-7.7654,0;.1224,-2.2507,0;2.429,2.9194,0;1.8544,-2.2595,0;2.6803,1.4345,0;4.6273,4.3918,0;5.067,2.7165,0;-1.1969,-6.0075,0;1.4033,-6.0208,0;-1.1903,-4.503,0;1.4121,-4.5162,0;-.7541,5.9997,0;-1.124,5.4749,0;-1.2012,4.6526,0;-.932,4.0685,0;.6351,6.2917,0;-.0056,6.3488,0;-.2526,3.5899,0;.3866,3.53,0;1.5854,5.2307,0;1.3142,5.8126,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;1.5157,4.4012,0;-.3827,-3.2481,0;.6173,-3.2532,0;3.2693,3.6569,0;3.5232,2.6897,0;.9782,2.5386,0;-.7743,-8.2566,0;1.3946,-7.5176,0;.9578,-8.2654,0;-.3093,-1.9984,0;2.3021,3.403,0;-1.2034,-7.5044,0;2.556,2.4358,0;
Duplicates	DB13616_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13616_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13616_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13616_s0_p7.sdf