CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04898_p7 (5255)

Formula C₂₄H₃₇N₅O₅

MW 475.59

InChIKey ZXIBCJHYVWYIKI-KECOTUKBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 1.3169

PSA 162.42

MR 132.5

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.26618

PM7_Total_Energy_ev -5839.35929

PM7_Electronic_Energy_ev -53485.68691

PM7_Dipole_Debye 23.8992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.404

PM7_LUMO_Energy_ev -6.48

PM7_COSMO_Area_square_ang 509.29

PM7_COSMO_Volue_cubic_ang 579.18

PM7_Electron_Affinity_ev 6.48

PM7_Ionization_Energy_ev 14.404

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -10.442

PM7_Electronigativity_ev 10.442

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 13.760141847551742

OPENEYE_Name (~{Z})-[amino-[4-[[[(2~{S})-1-[(2~{R})-2-cyclohexyl-2-[(2-ethoxy-2-oxo-ethyl)ammonio]acetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylene]-hydroxy-ammonium

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

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

InChI 1/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/p+2/fC24H37N5O5/h26-28H,25H2/q+2

InChI_3D 1S/C24H36N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,28,33H,2-7,12-15,25H2,1H3,(H,27,31)/p+1/b28-22-/t19-,21+/m0/s1

AuxInfo 1/1/N:20,23,11,12,13,14,15,3,4,1,2,16,17,21,22,6,19,5,18,10,24,7,8,9,27,29,28,25,26,32,30,31,33,34/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s11;s12;s13;;s16;s8s16;s14s15;;s6;s10;s20;s9s19;w7;s9s17s18;s7;s8s21;s22s24;d8;d9;d10;s25;s10s23;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s27;s28;s29;s33;s25;s29;/rC:2.704,-5.7768,0;.969,-5.7679,0;2.7091,-4.7716,0;.9742,-4.7627,0;1.834,-6.2698,0;1.8442,-4.2595,0;1.8289,-7.2698,0;.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;7.0015,3.2243,0;1.8493,-3.2595,0;3.3963,3.1733,0;6.0342,2.9704,0;1.4618,2.6655,0;2.6923,-7.7742,0;1.005,.9948,0;.9603,-7.7654,0;1.8544,-2.2595,0;2.429,2.9194,0;.1224,-2.2507,0;2.6803,1.4345,0;4.6273,4.3918,0;2.6872,-8.7742,0;5.067,2.7165,0;3.1354,-6.0296,0;.5351,-6.0163,0;3.1441,-4.5251,0;.5417,-4.5118,0;-.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;7.1284,2.7406,0;6.8745,3.7079,0;7.4851,3.3512,0;2.3493,-3.262,0;1.3493,-3.2569,0;3.2693,3.6569,0;3.5232,2.6897,0;5.9073,3.454,0;6.1612,2.4868,0;.9782,2.5386,0;.5286,-7.5132,0;.9578,-8.2654,0;2.2887,-2.0117,0;2.3021,3.403,0;3.119,-9.0264,0;3.1266,-7.5264,0;2.556,2.4358,0;

Duplicates DB04898_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04898_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04898_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04898_p7.sdf

Formula	C₂₄H₃₇N₅O₅
MW	475.59
InChIKey	ZXIBCJHYVWYIKI-KECOTUKBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	1.3169
PSA	162.42
MR	132.5
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.26618
PM7_Total_Energy_ev	-5839.35929
PM7_Electronic_Energy_ev	-53485.68691
PM7_Dipole_Debye	23.8992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.404
PM7_LUMO_Energy_ev	-6.48
PM7_COSMO_Area_square_ang	509.29
PM7_COSMO_Volue_cubic_ang	579.18
PM7_Electron_Affinity_ev	6.48
PM7_Ionization_Energy_ev	14.404
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-10.442
PM7_Electronigativity_ev	10.442
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	13.760141847551742
OPENEYE_Name	(~{Z})-[amino-[4-[[[(2~{S})-1-[(2~{R})-2-cyclohexyl-2-[(2-ethoxy-2-oxo-ethyl)ammonio]acetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylene]-hydroxy-ammonium
SMILES	c1cc(ccc1C(=[NH+]O)N)CNC(=O)C2CCN2C(=O)C(C3CCCCC3)[NH2+]CC(=O)OCC
Canonical_SMILES	CCOC(=O)C[NH2+][C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)/C(=[NH]/O)/N)C1CCCCC1
InChI	1/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/p+2/fC24H37N5O5/h26-28H,25H2/q+2
InChI_3D	1S/C24H36N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,28,33H,2-7,12-15,25H2,1H3,(H,27,31)/p+1/b28-22-/t19-,21+/m0/s1
AuxInfo	1/1/N:20,23,11,12,13,14,15,3,4,1,2,16,17,21,22,6,19,5,18,10,24,7,8,9,27,29,28,25,26,32,30,31,33,34/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;s11;s12;s13;;s16;s8s16;s14s15;;s6;s10;s20;s9s19;w7;s9s17s18;s7;s8s21;s22s24;d8;d9;d10;s25;s10s23;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s27;s28;s29;s33;s25;s29;/rC:2.704,-5.7768,0;.969,-5.7679,0;2.7091,-4.7716,0;.9742,-4.7627,0;1.834,-6.2698,0;1.8442,-4.2595,0;1.8289,-7.2698,0;.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;7.0015,3.2243,0;1.8493,-3.2595,0;3.3963,3.1733,0;6.0342,2.9704,0;1.4618,2.6655,0;2.6923,-7.7742,0;1.005,.9948,0;.9603,-7.7654,0;1.8544,-2.2595,0;2.429,2.9194,0;.1224,-2.2507,0;2.6803,1.4345,0;4.6273,4.3918,0;2.6872,-8.7742,0;5.067,2.7165,0;3.1354,-6.0296,0;.5351,-6.0163,0;3.1441,-4.5251,0;.5417,-4.5118,0;-.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;7.1284,2.7406,0;6.8745,3.7079,0;7.4851,3.3512,0;2.3493,-3.262,0;1.3493,-3.2569,0;3.2693,3.6569,0;3.5232,2.6897,0;5.9073,3.454,0;6.1612,2.4868,0;.9782,2.5386,0;.5286,-7.5132,0;.9578,-8.2654,0;2.2887,-2.0117,0;2.3021,3.403,0;3.119,-9.0264,0;3.1266,-7.5264,0;2.556,2.4358,0;
Duplicates	DB04898_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04898_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04898_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04898_p7.sdf