CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191544_s0_p0 (2533881)

Formula C₃₅H₅₅N₁₅O₄

MW 749.92

InChIKey XFQDKYLDRCOECM-CIKFBUPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 54

Number_Rings 2

Number_Bonds 110

Rotat_Bonds 29

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 19

HB_Donor 11

HB_Acceptor 4

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -3.39

logP 4.386

PSA 351.97

MR 207.571

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.9499

PM7_Total_Energy_ev -9015.46051

PM7_Electronic_Energy_ev -109435.23863

PM7_Dipole_Debye 9.73725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 709.88

PM7_COSMO_Volue_cubic_ang 951.77

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 2.528977128596594

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-[[(1~{S})-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]-5-guanidino-2-[[2-[2-(guanidinomethyl)phenyl]acetyl]amino]pentanamide

SMILES c1ccc(c(c1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)C(=N)N)CCCNC(=N)N)C(C)C)CCCNC(=N)N)CNC(=N)N

Canonical_SMILES NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCCNC(=N)N)C(C)C)NC(=O)Cc1ccccc1CNC(=N)N

InChI 1/C35H55N15O4/c1-20(2)28(32(54)49-25(9-5-15-44-33(38)39)30(52)46-18-21-11-13-22(14-12-21)29(36)37)50-31(53)26(10-6-16-45-34(40)41)48-27(51)17-23-7-3-4-8-24(23)19-47-35(42)43/h3-4,7-8,11-14,20,25-26,28H,5-6,9-10,15-19H2,1-2H3,(H3,36,37)(H,46,52)(H,48,51)(H,49,54)(H,50,53)(H4,38,39,44)(H4,40,41,45)(H4,42,43,47)/f/h36,38,40,42,44-50H,37,39,41,43H2

InChI_3D 1S/C35H55N15O4/c1-20(2)28(32(54)49-25(9-5-15-44-33(38)39)30(52)46-18-21-11-13-22(14-12-21)29(36)37)50-31(53)26(10-6-16-45-34(40)41)48-27(51)17-23-7-3-4-8-24(23)19-47-35(42)43/h3-4,7-8,11-14,20,25-26,28H,5-6,9-10,15-19H2,1-2H3,(H3,36,37)(H,46,52)(H,48,51)(H,49,54)(H,50,53)(H4,38,39,44)(H4,40,41,45)(H4,42,43,47)/t25-,26-,28-/m0/s1

AuxInfo 1/1/N:21,22,1,2,26,27,5,6,28,29,7,8,3,4,30,31,23,24,25,35,10,9,11,12,32,33,14,34,13,15,16,17,19,20,18,36,40,38,42,39,43,37,41,49,50,44,48,45,46,47,51,52,53,54/E:(1,2)(11,12)(13,14)(36,37)(38,39)(40,41)(42,43)/F:m/E:(1,2)(11,12)(13,14)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;s7d8;d5;d6s11;s9;;;;;;;;;;s11s14;s10;s12;;;s26;s27;s26;s27;s15s28;s16s29;s17;s21s22s34;w13;w18;w19;w20;s13;s18;s19;s20;s15s24;s14s33;s17s32;s16s34;s18s25;s19s30;s20s31;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;/rC:;-.8675,.4975,0;11.4418,3.8494,0;12.9418,2.9775,0;.8675,.4975,0;-.8675,1.5027,0;10.9367,2.9804,0;12.4366,2.1085,0;12.4418,3.8436,0;11.4315,2.1055,0;.8675,1.5027,0;0,2.0104,0;12.9444,4.7081,0;2.6025,2.4976,0;9.4264,.3794,0;4.832,1.625,0;7.1969,1.252,0;-.866,4.5104,0;5.9392,4.7198,0;2.8473,6.827,0;5.9594,-.6104,0;4.5944,-.2404,0;1.735,2.0001,0;10.9289,1.241,0;0,3.0104,0;7.9341,2.9819,0;3.3397,4.2275,0;8.4315,2.1144,0;3.8371,3.36,0;7.4366,3.8494,0;2.8422,5.095,0;8.929,1.2469,0;4.3345,2.4925,0;6.3294,.7545,0;5.4619,.2571,0;13.9444,4.7052,0;-1.7321,4.0104,0;5.4366,3.8553,0;3.8473,6.8241,0;12.4469,5.5756,0;-.866,5.5104,0;5.4417,5.5873,0;2.3499,7.6945,0;10.4264,.3764,0;3.467,1.995,0;8.0615,.7494,0;5.832,1.622,0;0,4.0104,0;6.9392,4.7169,0;2.3448,5.9625,0;2.6054,3.4976,0;8.9238,-.4852,0;4.3294,.7604,0;7.1999,2.252,0;0,-.5,0;-1.3001,.2469,0;11.1937,4.2836,0;13.4418,2.9768,0;1.3001,.2469,0;-1.3012,1.7514,0;10.4367,2.9834,0;12.6866,1.6755,0;6.3931,-.3617,0;5.5256,-.8591,0;6.2081,-1.0442,0;4.8431,-.6741,0;4.3457,.1934,0;4.1607,-.4891,0;1.9837,1.5664,0;1.4863,2.4339,0;10.4967,1.4922,0;11.3612,.9897,0;-.5,3.0104,0;.5,3.0104,0;7.5003,2.7331,0;8.3678,3.2306,0;3.7734,4.4762,0;2.9059,3.9787,0;8.8653,2.3631,0;7.9978,1.8656,0;4.2708,3.6087,0;3.4033,3.1113,0;7.0029,3.6006,0;7.8704,4.0981,0;3.276,5.3437,0;2.4085,4.8462,0;9.3627,1.4956,0;4.7683,2.7412,0;6.5781,.3208,0;5.2132,.6908,0;14.1931,4.2714,0;-1.7321,3.5104,0;5.6854,3.4215,0;4.096,6.3903,0;11.9469,5.5771,0;12.6982,6.0079,0;-1.299,5.7604,0;-.433,5.7604,0;4.9418,5.5888,0;5.693,6.0196,0;1.8499,7.696,0;2.6012,8.1268,0;10.6751,-.0573,0;3.4656,1.495,0;8.06,.2494,0;6.0833,2.0543,0;.433,4.2604,0;7.1905,5.1491,0;1.8448,5.9639,0;

Duplicates CHEMBL5191544_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191544_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191544_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191544_s0_p0.sdf

Formula	C₃₅H₅₅N₁₅O₄
MW	749.92
InChIKey	XFQDKYLDRCOECM-CIKFBUPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	54
Number_Rings	2
Number_Bonds	110
Rotat_Bonds	29
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	19
HB_Donor	11
HB_Acceptor	4
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-3.39
logP	4.386
PSA	351.97
MR	207.571
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.9499
PM7_Total_Energy_ev	-9015.46051
PM7_Electronic_Energy_ev	-109435.23863
PM7_Dipole_Debye	9.73725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	709.88
PM7_COSMO_Volue_cubic_ang	951.77
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	2.528977128596594
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-[[(1~{S})-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]-5-guanidino-2-[[2-[2-(guanidinomethyl)phenyl]acetyl]amino]pentanamide
SMILES	c1ccc(c(c1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)C(=N)N)CCCNC(=N)N)C(C)C)CCCNC(=N)N)CNC(=N)N
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCCNC(=N)N)C(C)C)NC(=O)Cc1ccccc1CNC(=N)N
InChI	1/C35H55N15O4/c1-20(2)28(32(54)49-25(9-5-15-44-33(38)39)30(52)46-18-21-11-13-22(14-12-21)29(36)37)50-31(53)26(10-6-16-45-34(40)41)48-27(51)17-23-7-3-4-8-24(23)19-47-35(42)43/h3-4,7-8,11-14,20,25-26,28H,5-6,9-10,15-19H2,1-2H3,(H3,36,37)(H,46,52)(H,48,51)(H,49,54)(H,50,53)(H4,38,39,44)(H4,40,41,45)(H4,42,43,47)/f/h36,38,40,42,44-50H,37,39,41,43H2
InChI_3D	1S/C35H55N15O4/c1-20(2)28(32(54)49-25(9-5-15-44-33(38)39)30(52)46-18-21-11-13-22(14-12-21)29(36)37)50-31(53)26(10-6-16-45-34(40)41)48-27(51)17-23-7-3-4-8-24(23)19-47-35(42)43/h3-4,7-8,11-14,20,25-26,28H,5-6,9-10,15-19H2,1-2H3,(H3,36,37)(H,46,52)(H,48,51)(H,49,54)(H,50,53)(H4,38,39,44)(H4,40,41,45)(H4,42,43,47)/t25-,26-,28-/m0/s1
AuxInfo	1/1/N:21,22,1,2,26,27,5,6,28,29,7,8,3,4,30,31,23,24,25,35,10,9,11,12,32,33,14,34,13,15,16,17,19,20,18,36,40,38,42,39,43,37,41,49,50,44,48,45,46,47,51,52,53,54/E:(1,2)(11,12)(13,14)(36,37)(38,39)(40,41)(42,43)/F:m/E:(1,2)(11,12)(13,14)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;s7d8;d5;d6s11;s9;;;;;;;;;;s11s14;s10;s12;;;s26;s27;s26;s27;s15s28;s16s29;s17;s21s22s34;w13;w18;w19;w20;s13;s18;s19;s20;s15s24;s14s33;s17s32;s16s34;s18s25;s19s30;s20s31;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;/rC:;-.8675,.4975,0;11.4418,3.8494,0;12.9418,2.9775,0;.8675,.4975,0;-.8675,1.5027,0;10.9367,2.9804,0;12.4366,2.1085,0;12.4418,3.8436,0;11.4315,2.1055,0;.8675,1.5027,0;0,2.0104,0;12.9444,4.7081,0;2.6025,2.4976,0;9.4264,.3794,0;4.832,1.625,0;7.1969,1.252,0;-.866,4.5104,0;5.9392,4.7198,0;2.8473,6.827,0;5.9594,-.6104,0;4.5944,-.2404,0;1.735,2.0001,0;10.9289,1.241,0;0,3.0104,0;7.9341,2.9819,0;3.3397,4.2275,0;8.4315,2.1144,0;3.8371,3.36,0;7.4366,3.8494,0;2.8422,5.095,0;8.929,1.2469,0;4.3345,2.4925,0;6.3294,.7545,0;5.4619,.2571,0;13.9444,4.7052,0;-1.7321,4.0104,0;5.4366,3.8553,0;3.8473,6.8241,0;12.4469,5.5756,0;-.866,5.5104,0;5.4417,5.5873,0;2.3499,7.6945,0;10.4264,.3764,0;3.467,1.995,0;8.0615,.7494,0;5.832,1.622,0;0,4.0104,0;6.9392,4.7169,0;2.3448,5.9625,0;2.6054,3.4976,0;8.9238,-.4852,0;4.3294,.7604,0;7.1999,2.252,0;0,-.5,0;-1.3001,.2469,0;11.1937,4.2836,0;13.4418,2.9768,0;1.3001,.2469,0;-1.3012,1.7514,0;10.4367,2.9834,0;12.6866,1.6755,0;6.3931,-.3617,0;5.5256,-.8591,0;6.2081,-1.0442,0;4.8431,-.6741,0;4.3457,.1934,0;4.1607,-.4891,0;1.9837,1.5664,0;1.4863,2.4339,0;10.4967,1.4922,0;11.3612,.9897,0;-.5,3.0104,0;.5,3.0104,0;7.5003,2.7331,0;8.3678,3.2306,0;3.7734,4.4762,0;2.9059,3.9787,0;8.8653,2.3631,0;7.9978,1.8656,0;4.2708,3.6087,0;3.4033,3.1113,0;7.0029,3.6006,0;7.8704,4.0981,0;3.276,5.3437,0;2.4085,4.8462,0;9.3627,1.4956,0;4.7683,2.7412,0;6.5781,.3208,0;5.2132,.6908,0;14.1931,4.2714,0;-1.7321,3.5104,0;5.6854,3.4215,0;4.096,6.3903,0;11.9469,5.5771,0;12.6982,6.0079,0;-1.299,5.7604,0;-.433,5.7604,0;4.9418,5.5888,0;5.693,6.0196,0;1.8499,7.696,0;2.6012,8.1268,0;10.6751,-.0573,0;3.4656,1.495,0;8.06,.2494,0;6.0833,2.0543,0;.433,4.2604,0;7.1905,5.1491,0;1.8448,5.9639,0;
Duplicates	CHEMBL5191544_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191544_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191544_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191544_s0_p0.sdf