CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4223_s0_p0 (1668)

Formula C₂₁H₃₁ClN₆O₃

MW 450.97

InChIKey KWPACVJPAFGBEQ-GIVGBAPNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP 2.3234

PSA 154.4

MR 123.408

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.70993

PM7_Total_Energy_ev -5268.11508

PM7_Electronic_Energy_ev -50324.10351

PM7_Dipole_Debye 3.64243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 417.19

PM7_COSMO_Volue_cubic_ang 550.43

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 2.459780381841825

OPENEYE_Name (2~{R})-1-[(2~{R})-2-amino-3-phenyl-propanoyl]-~{N}-[(1~{R})-1-(2-chloroacetyl)-4-guanidino-butyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)CCl)CCCNC(=N)N)N

Canonical_SMILES ClCC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)CCCNC(=N)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)/f/h24,26-27H,25H2

InChI_3D 1S/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)/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:(2,3)(6,7)/rA:62cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s7s12;s6;s8;;s17;s17;s8s18;s9s15;w10;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;/rC:-3.8437,5.0412,0;-3.8451,4.0411,0;-2.9799,5.545,0;-2.9738,3.5399,0;-2.1086,5.0437,0;-2.1011,4.0386,0;2.9108,.2372,0;5.042,1.3281,0;.4993,2.5426,0;8.3878,-2.2127,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;4.4556,2.1382,0;6.4593,-.4014,0;5.5465,.007,0;7.3721,-.8097,0;4.6336,.4153,0;-.3675,3.0413,0;9.3006,-2.621,0;.5008,1.5426,0;7.5777,-2.7991,0;.1312,3.9081,0;3.7208,.8236,0;8.285,-1.218,0;3.0136,-.7575,0;6.0367,1.4309,0;1.3645,3.0439,0;3.8692,2.9482,0;-4.2771,5.2905,0;-4.2781,3.7911,0;-2.9813,6.045,0;-2.9745,3.0399,0;-1.6767,5.2957,0;.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;-1.4836,3.1066,0;-.985,3.9733,0;4.8606,2.4313,0;4.0506,1.845,0;6.2551,-.8578,0;6.6635,.0551,0;5.3423,-.4495,0;5.7506,.4634,0;7.168,-1.2661,0;7.5763,-.3533,0;4.4295,-.0411,0;-.6169,2.6079,0;9.7056,-2.3279,0;7.6291,-3.2964,0;7.1213,-2.5949,0;-.1195,4.3407,0;.6312,3.9088,0;3.6694,1.321,0;8.69,-.9248,0;

Duplicates ChEBI4223_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4223_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4223_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4223_s0_p0.sdf

Formula	C₂₁H₃₁ClN₆O₃
MW	450.97
InChIKey	KWPACVJPAFGBEQ-GIVGBAPNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	2.3234
PSA	154.4
MR	123.408
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.70993
PM7_Total_Energy_ev	-5268.11508
PM7_Electronic_Energy_ev	-50324.10351
PM7_Dipole_Debye	3.64243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	417.19
PM7_COSMO_Volue_cubic_ang	550.43
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	2.459780381841825
OPENEYE_Name	(2~{R})-1-[(2~{R})-2-amino-3-phenyl-propanoyl]-~{N}-[(1~{R})-1-(2-chloroacetyl)-4-guanidino-butyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)CCl)CCCNC(=N)N)N
Canonical_SMILES	ClCC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)CCCNC(=N)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)/f/h24,26-27H,25H2
InChI_3D	1S/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)/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:(2,3)(6,7)/rA:62cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s7s12;s6;s8;;s17;s17;s8s18;s9s15;w10;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;/rC:-3.8437,5.0412,0;-3.8451,4.0411,0;-2.9799,5.545,0;-2.9738,3.5399,0;-2.1086,5.0437,0;-2.1011,4.0386,0;2.9108,.2372,0;5.042,1.3281,0;.4993,2.5426,0;8.3878,-2.2127,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;4.4556,2.1382,0;6.4593,-.4014,0;5.5465,.007,0;7.3721,-.8097,0;4.6336,.4153,0;-.3675,3.0413,0;9.3006,-2.621,0;.5008,1.5426,0;7.5777,-2.7991,0;.1312,3.9081,0;3.7208,.8236,0;8.285,-1.218,0;3.0136,-.7575,0;6.0367,1.4309,0;1.3645,3.0439,0;3.8692,2.9482,0;-4.2771,5.2905,0;-4.2781,3.7911,0;-2.9813,6.045,0;-2.9745,3.0399,0;-1.6767,5.2957,0;.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;-1.4836,3.1066,0;-.985,3.9733,0;4.8606,2.4313,0;4.0506,1.845,0;6.2551,-.8578,0;6.6635,.0551,0;5.3423,-.4495,0;5.7506,.4634,0;7.168,-1.2661,0;7.5763,-.3533,0;4.4295,-.0411,0;-.6169,2.6079,0;9.7056,-2.3279,0;7.6291,-3.2964,0;7.1213,-2.5949,0;-.1195,4.3407,0;.6312,3.9088,0;3.6694,1.321,0;8.69,-.9248,0;
Duplicates	ChEBI4223_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4223_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4223_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4223_s0_p0.sdf