CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197429_s0_p0 (2540298)

Formula C₃₂H₅₀N₁₀O₄

MW 638.81

InChIKey UHGNMAKFDUQNMC-CYKWADQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 97

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.14

logP 4.0713

PSA 243.23

MR 176.351

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.83638

PM7_Total_Energy_ev -7649.8741

PM7_Electronic_Energy_ev -85308.48981

PM7_Dipole_Debye 5.70923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 658.57

PM7_COSMO_Volue_cubic_ang 840.48

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -4.677

PM7_Electronigativity_ev 4.677

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 2.741831160691903

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-4-guanidino-1-(3-pyridylmethylcarbamoyl)butyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2cccnc2)CCCNC(=N)N)CCCCN)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)NCc1cccnc1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN

InChI 1/C32H50N10O4/c33-16-6-4-13-26(40-28(43)20-23-10-2-1-3-11-23)30(45)42-27(14-5-7-17-34)31(46)41-25(15-9-19-38-32(35)36)29(44)39-22-24-12-8-18-37-21-24/h1-3,8,10-12,18,21,25-27H,4-7,9,13-17,19-20,22,33-34H2,(H,39,44)(H,40,43)(H,41,46)(H,42,45)(H4,35,36,38)/f/h35,38-42H,36H2

InChI_3D 1S/C32H50N10O4/c33-16-6-4-13-26(40-28(43)20-23-10-2-1-3-11-23)30(45)42-27(14-5-7-17-34)31(46)41-25(15-9-19-38-32(35)36)29(44)39-22-24-12-8-18-37-21-24/h1-3,8,10-12,18,21,25-27H,4-7,9,13-17,19-20,22,33-34H2,(H,39,44)(H,40,43)(H,41,46)(H,42,45)(H4,35,36,38)/t25-,26-,27-/m0/s1

AuxInfo 1/1/N:1,2,3,20,19,22,21,4,23,5,6,7,25,24,26,28,27,8,29,17,9,18,10,11,30,32,31,12,13,15,14,16,37,36,34,35,33,42,38,39,40,41,43,44,46,45/E:(2,3)(10,11)(35,36)/F:m/E:(2,3)(10,11)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;;;;;s10s12;s11;;;s19;s20;;s19;s20;s23;s21;s22;s23;s13s26;s14s24;s15s25;d8s9;w16;s16;s27;s28;s13s18;s12s32;s14s30;s15s31;s16s29;d12;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;/rC:12.3489,5.2129,0;11.8501,4.3461,0;11.8526,6.0811,0;-.8675,.4975,0;10.8449,4.3476,0;10.8474,6.0826,0;;-.8675,1.5027,0;.8675,1.5027,0;10.3385,5.2158,0;.8675,.4975,0;8.3385,5.2187,0;3.4648,-.0063,0;4.9676,1.8576,0;6.8358,3.3549,0;4.3389,5.4925,0;9.3385,5.2173,0;1.7328,-.0038,0;5.9647,-.1439,0;6.8401,6.3549,0;5.9632,-1.1439,0;6.8416,7.3549,0;3.4692,2.9937,0;5.9661,.8561,0;6.8387,5.3549,0;3.4677,1.9937,0;5.9618,-2.1439,0;6.843,8.3549,0;3.4707,3.9937,0;3.4663,.9937,0;5.9676,1.8561,0;6.8372,4.3549,0;0,2.0104,0;5.2041,4.9912,0;4.3403,6.4925,0;5.9603,-3.1439,0;6.8445,9.3549,0;2.5981,-.505,0;7.8372,4.3534,0;4.4663,.9923,0;5.969,2.8561,0;3.4721,4.9937,0;7.8397,6.0855,0;4.3301,-.5075,0;4.4688,2.7243,0;7.7011,2.8536,0;12.8489,5.2122,0;12.1001,3.9131,0;12.1039,6.5134,0;-1.3001,.2469,0;10.5955,3.9142,0;10.5993,6.5167,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.3377,4.7173,0;9.3392,5.7173,0;1.9834,.4289,0;1.4822,-.4364,0;5.4647,-.1431,0;6.4647,-.1446,0;6.3401,6.3556,0;7.3401,6.3541,0;5.4632,-1.1431,0;6.4632,-1.1446,0;6.3416,7.3556,0;7.3416,7.3541,0;3.9692,2.993,0;2.9692,2.9945,0;5.4661,.8569,0;6.4661,.8554,0;6.3387,5.3556,0;7.3387,5.3541,0;2.9677,1.9945,0;3.9677,1.993,0;5.4618,-2.1431,0;6.4618,-2.1446,0;6.343,8.3556,0;7.343,8.3541,0;3.9706,3.993,0;2.9707,3.9945,0;2.9663,.9945,0;6.4676,1.8554,0;6.3372,4.3556,0;5.2034,4.4912,0;4.7737,6.7418,0;3.9077,6.7431,0;5.5269,-3.3932,0;6.393,-3.3945,0;6.4118,9.6055,0;7.2778,9.6042,0;2.5974,-1.005,0;8.0866,3.92,0;4.7157,.5589,0;5.5364,3.1068,0;3.0395,5.2444,0;

Duplicates CHEMBL5197429_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197429_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197429_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197429_s0_p0.sdf

Formula	C₃₂H₅₀N₁₀O₄
MW	638.81
InChIKey	UHGNMAKFDUQNMC-CYKWADQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	97
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.14
logP	4.0713
PSA	243.23
MR	176.351
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.83638
PM7_Total_Energy_ev	-7649.8741
PM7_Electronic_Energy_ev	-85308.48981
PM7_Dipole_Debye	5.70923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	658.57
PM7_COSMO_Volue_cubic_ang	840.48
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-4.677
PM7_Electronigativity_ev	4.677
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	2.741831160691903
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-4-guanidino-1-(3-pyridylmethylcarbamoyl)butyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2cccnc2)CCCNC(=N)N)CCCCN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)NCc1cccnc1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN
InChI	1/C32H50N10O4/c33-16-6-4-13-26(40-28(43)20-23-10-2-1-3-11-23)30(45)42-27(14-5-7-17-34)31(46)41-25(15-9-19-38-32(35)36)29(44)39-22-24-12-8-18-37-21-24/h1-3,8,10-12,18,21,25-27H,4-7,9,13-17,19-20,22,33-34H2,(H,39,44)(H,40,43)(H,41,46)(H,42,45)(H4,35,36,38)/f/h35,38-42H,36H2
InChI_3D	1S/C32H50N10O4/c33-16-6-4-13-26(40-28(43)20-23-10-2-1-3-11-23)30(45)42-27(14-5-7-17-34)31(46)41-25(15-9-19-38-32(35)36)29(44)39-22-24-12-8-18-37-21-24/h1-3,8,10-12,18,21,25-27H,4-7,9,13-17,19-20,22,33-34H2,(H,39,44)(H,40,43)(H,41,46)(H,42,45)(H4,35,36,38)/t25-,26-,27-/m0/s1
AuxInfo	1/1/N:1,2,3,20,19,22,21,4,23,5,6,7,25,24,26,28,27,8,29,17,9,18,10,11,30,32,31,12,13,15,14,16,37,36,34,35,33,42,38,39,40,41,43,44,46,45/E:(2,3)(10,11)(35,36)/F:m/E:(2,3)(10,11)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;;;;;s10s12;s11;;;s19;s20;;s19;s20;s23;s21;s22;s23;s13s26;s14s24;s15s25;d8s9;w16;s16;s27;s28;s13s18;s12s32;s14s30;s15s31;s16s29;d12;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;/rC:12.3489,5.2129,0;11.8501,4.3461,0;11.8526,6.0811,0;-.8675,.4975,0;10.8449,4.3476,0;10.8474,6.0826,0;;-.8675,1.5027,0;.8675,1.5027,0;10.3385,5.2158,0;.8675,.4975,0;8.3385,5.2187,0;3.4648,-.0063,0;4.9676,1.8576,0;6.8358,3.3549,0;4.3389,5.4925,0;9.3385,5.2173,0;1.7328,-.0038,0;5.9647,-.1439,0;6.8401,6.3549,0;5.9632,-1.1439,0;6.8416,7.3549,0;3.4692,2.9937,0;5.9661,.8561,0;6.8387,5.3549,0;3.4677,1.9937,0;5.9618,-2.1439,0;6.843,8.3549,0;3.4707,3.9937,0;3.4663,.9937,0;5.9676,1.8561,0;6.8372,4.3549,0;0,2.0104,0;5.2041,4.9912,0;4.3403,6.4925,0;5.9603,-3.1439,0;6.8445,9.3549,0;2.5981,-.505,0;7.8372,4.3534,0;4.4663,.9923,0;5.969,2.8561,0;3.4721,4.9937,0;7.8397,6.0855,0;4.3301,-.5075,0;4.4688,2.7243,0;7.7011,2.8536,0;12.8489,5.2122,0;12.1001,3.9131,0;12.1039,6.5134,0;-1.3001,.2469,0;10.5955,3.9142,0;10.5993,6.5167,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.3377,4.7173,0;9.3392,5.7173,0;1.9834,.4289,0;1.4822,-.4364,0;5.4647,-.1431,0;6.4647,-.1446,0;6.3401,6.3556,0;7.3401,6.3541,0;5.4632,-1.1431,0;6.4632,-1.1446,0;6.3416,7.3556,0;7.3416,7.3541,0;3.9692,2.993,0;2.9692,2.9945,0;5.4661,.8569,0;6.4661,.8554,0;6.3387,5.3556,0;7.3387,5.3541,0;2.9677,1.9945,0;3.9677,1.993,0;5.4618,-2.1431,0;6.4618,-2.1446,0;6.343,8.3556,0;7.343,8.3541,0;3.9706,3.993,0;2.9707,3.9945,0;2.9663,.9945,0;6.4676,1.8554,0;6.3372,4.3556,0;5.2034,4.4912,0;4.7737,6.7418,0;3.9077,6.7431,0;5.5269,-3.3932,0;6.393,-3.3945,0;6.4118,9.6055,0;7.2778,9.6042,0;2.5974,-1.005,0;8.0866,3.92,0;4.7157,.5589,0;5.5364,3.1068,0;3.0395,5.2444,0;
Duplicates	CHEMBL5197429_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197429_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197429_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197429_s0_p0.sdf