CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4223_s0_p7 (1669)

Formula C₂₁H₃₃ClN₆O₃

MW 452.98

InChIKey KWPACVJPAFGBEQ-LTRXLFMXNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 1.1205

PSA 158.19

MR 125.628

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 212.54037

PM7_Total_Energy_ev -5281.55807

PM7_Electronic_Energy_ev -48422.59938

PM7_Dipole_Debye 23.65723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.788

PM7_LUMO_Energy_ev -5.613

PM7_COSMO_Area_square_ang 454.17

PM7_COSMO_Volue_cubic_ang 564.62

PM7_Electron_Affinity_ev 5.613

PM7_Ionization_Energy_ev 13.788

PM7_Energy_Gap_ev 8.175

PM7_Global_Hardness_ev 4.0875

PM7_Global_Softness_ev 0.24464831804281345

PM7_Chemical_Potential_ev -9.7005

PM7_Electronigativity_ev 9.7005

PM7_Back_Donation_Energy_ev -1.021875

PM7_Electrophilicity_ev 11.510666697247707

OPENEYE_Name [(1~{R})-2-[(2~{R})-2-[[(1~{R})-4-[[amino(azaniumylidene)methyl]amino]-1-(2-chloroacetyl)butyl]carbamoyl]pyrrolidin-1-yl]-1-benzyl-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)CCl)CCCNC(=[NH2+])N)[NH3+]

Canonical_SMILES ClCC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+])CCCNC(=[NH2])N

InChI 1/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+2/fC21H33ClN6O3/h23,26-27H,24-25H2/q+2

InChI_3D 1S/C21H32ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17,26H,4-5,8-13,23-25H2,(H,27,30)/p+1/t15-,16-,17-/m1/s1

AuxInfo 1/1/N:1,2,3,17,11,4,5,18,12,19,13,15,16,6,21,20,14,8,7,9,10,31,25,22,24,27,26,23,29,28,30/E:(2,3)(6,7)(24,25)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCN+NNN+NNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s7s12;s6;s8;;s17;s17;s8s18;s9s15;d10;s9s13s14;s10;s21;s7s20;s10s19;d7;d8;d9;s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s24;s25;s25;s26;s27;s22;s25;/rC:1.6324,6.5174,0;.6323,6.5188,0;2.1362,5.6536,0;.1311,5.6475,0;1.635,4.7823,0;.6298,4.7749,0;2.9108,.2372,0;3.5181,-2.0786,0;.4993,2.5426,0;7.6805,-3.7938,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.1312,3.9081,0;2.5234,-2.1814,0;5.7521,-1.9824,0;4.8392,-1.5741,0;6.6649,-2.3908,0;3.9264,-1.1658,0;-.3675,3.0413,0;6.8705,-4.3802,0;.5008,1.5426,0;8.5934,-4.2021,0;-1.2343,3.54,0;3.0136,-.7575,0;7.5777,-2.7991,0;3.7208,.8236,0;4.1045,-2.8887,0;1.3645,3.0439,0;1.5287,-2.2842,0;1.8817,6.9508,0;.3823,6.9518,0;2.6362,5.6551,0;-.3689,5.6482,0;1.8869,4.3504,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.3022,4.1574,0;.5646,3.6587,0;2.5748,-2.6788,0;2.472,-1.6841,0;5.5479,-2.4389,0;5.9562,-1.526,0;4.6351,-2.0305,0;5.0434,-1.1177,0;6.4607,-2.8472,0;6.8691,-1.9343,0;4.1306,-.7094,0;-.6169,2.6079,0;6.4141,-4.176,0;8.6448,-4.6995,0;8.9984,-3.9089,0;-.985,3.9733,0;-1.4836,3.1066,0;2.6085,-1.0507,0;7.9828,-2.5059,0;6.9219,-4.8775,0;-1.6677,3.7893,0;

Duplicates ChEBI4223_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4223_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4223_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4223_s0_p7.sdf

Formula	C₂₁H₃₃ClN₆O₃
MW	452.98
InChIKey	KWPACVJPAFGBEQ-LTRXLFMXNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	1.1205
PSA	158.19
MR	125.628
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	212.54037
PM7_Total_Energy_ev	-5281.55807
PM7_Electronic_Energy_ev	-48422.59938
PM7_Dipole_Debye	23.65723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.788
PM7_LUMO_Energy_ev	-5.613
PM7_COSMO_Area_square_ang	454.17
PM7_COSMO_Volue_cubic_ang	564.62
PM7_Electron_Affinity_ev	5.613
PM7_Ionization_Energy_ev	13.788
PM7_Energy_Gap_ev	8.175
PM7_Global_Hardness_ev	4.0875
PM7_Global_Softness_ev	0.24464831804281345
PM7_Chemical_Potential_ev	-9.7005
PM7_Electronigativity_ev	9.7005
PM7_Back_Donation_Energy_ev	-1.021875
PM7_Electrophilicity_ev	11.510666697247707
OPENEYE_Name	[(1~{R})-2-[(2~{R})-2-[[(1~{R})-4-[[amino(azaniumylidene)methyl]amino]-1-(2-chloroacetyl)butyl]carbamoyl]pyrrolidin-1-yl]-1-benzyl-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)CCl)CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILES	ClCC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+])CCCNC(=[NH2])N
InChI	1/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+2/fC21H33ClN6O3/h23,26-27H,24-25H2/q+2
InChI_3D	1S/C21H32ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17,26H,4-5,8-13,23-25H2,(H,27,30)/p+1/t15-,16-,17-/m1/s1
AuxInfo	1/1/N:1,2,3,17,11,4,5,18,12,19,13,15,16,6,21,20,14,8,7,9,10,31,25,22,24,27,26,23,29,28,30/E:(2,3)(6,7)(24,25)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCN+NNN+NNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s7s12;s6;s8;;s17;s17;s8s18;s9s15;d10;s9s13s14;s10;s21;s7s20;s10s19;d7;d8;d9;s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;s24;s25;s25;s26;s27;s22;s25;/rC:1.6324,6.5174,0;.6323,6.5188,0;2.1362,5.6536,0;.1311,5.6475,0;1.635,4.7823,0;.6298,4.7749,0;2.9108,.2372,0;3.5181,-2.0786,0;.4993,2.5426,0;7.6805,-3.7938,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.1312,3.9081,0;2.5234,-2.1814,0;5.7521,-1.9824,0;4.8392,-1.5741,0;6.6649,-2.3908,0;3.9264,-1.1658,0;-.3675,3.0413,0;6.8705,-4.3802,0;.5008,1.5426,0;8.5934,-4.2021,0;-1.2343,3.54,0;3.0136,-.7575,0;7.5777,-2.7991,0;3.7208,.8236,0;4.1045,-2.8887,0;1.3645,3.0439,0;1.5287,-2.2842,0;1.8817,6.9508,0;.3823,6.9518,0;2.6362,5.6551,0;-.3689,5.6482,0;1.8869,4.3504,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.3022,4.1574,0;.5646,3.6587,0;2.5748,-2.6788,0;2.472,-1.6841,0;5.5479,-2.4389,0;5.9562,-1.526,0;4.6351,-2.0305,0;5.0434,-1.1177,0;6.4607,-2.8472,0;6.8691,-1.9343,0;4.1306,-.7094,0;-.6169,2.6079,0;6.4141,-4.176,0;8.6448,-4.6995,0;8.9984,-3.9089,0;-.985,3.9733,0;-1.4836,3.1066,0;2.6085,-1.0507,0;7.9828,-2.5059,0;6.9219,-4.8775,0;-1.6677,3.7893,0;
Duplicates	ChEBI4223_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4223_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4223_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4223_s0_p7.sdf