CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193701_s0_p0 (2536226)

Formula C₃₆H₅₇N₁₅O₅

MW 779.94

InChIKey PXLFCOBHUJBVBM-DYXWPPFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 56

Number_Rings 2

Number_Bonds 114

Rotat_Bonds 30

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 20

HB_Donor 11

HB_Acceptor 4

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -2.89

logP 4.7077

PSA 361.2

MR 213.203

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.12637

PM7_Total_Energy_ev -9459.35974

PM7_Electronic_Energy_ev -125639.14187

PM7_Dipole_Debye 6.48712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 672.12

PM7_COSMO_Volue_cubic_ang 984.17

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -4.594

PM7_Electronigativity_ev 4.594

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 2.7872208135235077

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-4-guanidinooxy-butyl]-2-[[(2~{S})-5-guanidino-2-[[2-[4-(guanidinomethyl)phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethyl-butanamide

SMILES c1cc(ccc1C(=N)N)CNC(=O)C(CCCONC(=N)N)NC(=O)C(C(C)(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)Cc2ccc(cc2)CNC(=N)N

Canonical_SMILES NC(=N)NCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCCONC(=N)N)NC(=O)Cc1ccc(cc1)CNC(=N)N

InChI 1/C36H57N15O5/c1-36(2,3)28(32(55)49-25(7-5-17-56-51-35(43)44)30(53)46-19-23-12-14-24(15-13-23)29(37)38)50-31(54)26(6-4-16-45-33(39)40)48-27(52)18-21-8-10-22(11-9-21)20-47-34(41)42/h8-15,25-26,28H,4-7,16-20H2,1-3H3,(H3,37,38)(H,46,53)(H,48,52)(H,49,55)(H,50,54)(H4,39,40,45)(H4,41,42,47)(H4,43,44,51)/f/h37,39,41,43,45-51H,38,40,42,44H2

InChI_3D 1S/C36H57N15O5/c1-36(2,3)28(32(55)49-25(7-5-17-56-51-35(43)44)30(53)46-19-23-12-14-24(15-13-23)29(37)38)50-31(54)26(6-4-16-45-33(39)40)48-27(52)18-21-8-10-22(11-9-21)20-47-34(41)42/h8-15,25-26,28H,4-7,16-20H2,1-3H3,(H3,37,38)(H,46,53)(H,48,52)(H,49,55)(H,50,54)(H4,39,40,45)(H4,41,42,47)(H4,43,44,51)/t25-,26-,28+/m0/s1

AuxInfo 1/1/N:21,22,23,27,28,29,30,5,6,7,8,3,4,1,2,31,32,24,25,26,10,12,11,9,33,34,14,35,13,15,16,17,19,18,20,36,37,41,39,43,38,42,40,44,50,45,49,46,47,48,51,52,53,54,55,56/E:(1,2,3)(8,9)(10,11)(12,13)(14,15)(37,38)(39,40)(41,42)(43,44)/F:m/E:(1,2,3)(8,9)(10,11)(12,13)(14,15)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;;;;;;;;;;s10s14;s11;s12;;;s27;s28;s27;s28;s15s30;s16s29;s17;s21s22s23s35;w13;w18;w19;w20;s13;s18;s19;s20;s15s25;s14s34;s17s33;s16s35;s18s26;s19s31;s20;d14;d15;d16;d17;s32s51;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s37;s38;s39;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s51;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.4975,10.61,0;6.4975,8.875,0;7.5027,10.61,0;7.5027,8.875,0;;6,9.7425,0;0,2.0104,0;8.0104,9.7425,0;0,-1,0;4,9.7425,0;.866,4.5104,0;2.5,7.8764,0;2.366,6.3764,0;10.5104,10.6085,0;-2,9.7424,0;-4.634,6.3764,0;4.366,5.3764,0;5.366,6.3764,0;4.366,7.3764,0;5,9.7425,0;0,3.0104,0;9.0104,9.7425,0;.5,8.8764,0;-1.134,5.5104,0;1.5,8.8764,0;-.134,5.5104,0;-.5,8.8764,0;-2.134,5.5104,0;.866,5.5104,0;2.5,8.8764,0;3.366,6.3764,0;4.366,6.3764,0;-.866,-1.5,0;10.0104,11.4745,0;-1.5,10.6085,0;-5.134,7.2425,0;.866,-1.5,0;11.5104,10.6085,0;-3,9.7424,0;-5.134,5.5104,0;0,4.0104,0;3.5,8.8764,0;1.866,5.5104,0;3.366,7.3764,0;10.0104,9.7425,0;-1.5,8.8764,0;-3.634,6.3764,0;3.5,10.6085,0;1.7321,4.0104,0;1.634,7.3764,0;1.866,7.2425,0;-3.134,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.2469,11.0426,0;6.2469,8.4423,0;7.7514,11.0437,0;7.7514,8.4412,0;4.866,5.3764,0;3.866,5.3764,0;4.366,4.8764,0;5.366,5.8764,0;5.366,6.8764,0;5.866,6.3764,0;3.866,7.3764,0;4.866,7.3764,0;4.366,7.8764,0;5,10.2425,0;5,9.2425,0;.5,3.0104,0;-.5,3.0104,0;9.0104,10.2425,0;9.0104,9.2425,0;.5,9.3764,0;.5,8.3764,0;-1.134,5.0104,0;-1.134,6.0104,0;1.5,8.3764,0;1.5,9.3764,0;-.134,6.0104,0;-.134,5.0104,0;-.5,9.3764,0;-.5,8.3764,0;-2.134,5.0104,0;-2.134,6.0104,0;.866,6.0104,0;2.5,9.3764,0;3.366,5.8764,0;-1.299,-1.25,0;9.5104,11.4745,0;-1,10.6085,0;-4.884,7.6755,0;1.299,-1.25,0;.866,-2,0;11.7604,11.0415,0;11.7604,10.1755,0;-3.25,10.1755,0;-3.25,9.3094,0;-5.634,5.5104,0;-4.884,5.0774,0;-.433,4.2604,0;3.75,8.4434,0;2.116,5.0774,0;3.799,7.6264,0;10.2604,9.3094,0;-1.75,8.4434,0;-3.384,6.8094,0;

Duplicates CHEMBL5193701_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193701_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193701_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193701_s0_p0.sdf

Formula	C₃₆H₅₇N₁₅O₅
MW	779.94
InChIKey	PXLFCOBHUJBVBM-DYXWPPFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	56
Number_Rings	2
Number_Bonds	114
Rotat_Bonds	30
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	20
HB_Donor	11
HB_Acceptor	4
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-2.89
logP	4.7077
PSA	361.2
MR	213.203
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.12637
PM7_Total_Energy_ev	-9459.35974
PM7_Electronic_Energy_ev	-125639.14187
PM7_Dipole_Debye	6.48712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	672.12
PM7_COSMO_Volue_cubic_ang	984.17
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-4.594
PM7_Electronigativity_ev	4.594
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	2.7872208135235077
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-4-guanidinooxy-butyl]-2-[[(2~{S})-5-guanidino-2-[[2-[4-(guanidinomethyl)phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethyl-butanamide
SMILES	c1cc(ccc1C(=N)N)CNC(=O)C(CCCONC(=N)N)NC(=O)C(C(C)(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)Cc2ccc(cc2)CNC(=N)N
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCCONC(=N)N)NC(=O)Cc1ccc(cc1)CNC(=N)N
InChI	1/C36H57N15O5/c1-36(2,3)28(32(55)49-25(7-5-17-56-51-35(43)44)30(53)46-19-23-12-14-24(15-13-23)29(37)38)50-31(54)26(6-4-16-45-33(39)40)48-27(52)18-21-8-10-22(11-9-21)20-47-34(41)42/h8-15,25-26,28H,4-7,16-20H2,1-3H3,(H3,37,38)(H,46,53)(H,48,52)(H,49,55)(H,50,54)(H4,39,40,45)(H4,41,42,47)(H4,43,44,51)/f/h37,39,41,43,45-51H,38,40,42,44H2
InChI_3D	1S/C36H57N15O5/c1-36(2,3)28(32(55)49-25(7-5-17-56-51-35(43)44)30(53)46-19-23-12-14-24(15-13-23)29(37)38)50-31(54)26(6-4-16-45-33(39)40)48-27(52)18-21-8-10-22(11-9-21)20-47-34(41)42/h8-15,25-26,28H,4-7,16-20H2,1-3H3,(H3,37,38)(H,46,53)(H,48,52)(H,49,55)(H,50,54)(H4,39,40,45)(H4,41,42,47)(H4,43,44,51)/t25-,26-,28+/m0/s1
AuxInfo	1/1/N:21,22,23,27,28,29,30,5,6,7,8,3,4,1,2,31,32,24,25,26,10,12,11,9,33,34,14,35,13,15,16,17,19,18,20,36,37,41,39,43,38,42,40,44,50,45,49,46,47,48,51,52,53,54,55,56/E:(1,2,3)(8,9)(10,11)(12,13)(14,15)(37,38)(39,40)(41,42)(43,44)/F:m/E:(1,2,3)(8,9)(10,11)(12,13)(14,15)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;;;;;;;;;;s10s14;s11;s12;;;s27;s28;s27;s28;s15s30;s16s29;s17;s21s22s23s35;w13;w18;w19;w20;s13;s18;s19;s20;s15s25;s14s34;s17s33;s16s35;s18s26;s19s31;s20;d14;d15;d16;d17;s32s51;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s37;s38;s39;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s51;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.4975,10.61,0;6.4975,8.875,0;7.5027,10.61,0;7.5027,8.875,0;;6,9.7425,0;0,2.0104,0;8.0104,9.7425,0;0,-1,0;4,9.7425,0;.866,4.5104,0;2.5,7.8764,0;2.366,6.3764,0;10.5104,10.6085,0;-2,9.7424,0;-4.634,6.3764,0;4.366,5.3764,0;5.366,6.3764,0;4.366,7.3764,0;5,9.7425,0;0,3.0104,0;9.0104,9.7425,0;.5,8.8764,0;-1.134,5.5104,0;1.5,8.8764,0;-.134,5.5104,0;-.5,8.8764,0;-2.134,5.5104,0;.866,5.5104,0;2.5,8.8764,0;3.366,6.3764,0;4.366,6.3764,0;-.866,-1.5,0;10.0104,11.4745,0;-1.5,10.6085,0;-5.134,7.2425,0;.866,-1.5,0;11.5104,10.6085,0;-3,9.7424,0;-5.134,5.5104,0;0,4.0104,0;3.5,8.8764,0;1.866,5.5104,0;3.366,7.3764,0;10.0104,9.7425,0;-1.5,8.8764,0;-3.634,6.3764,0;3.5,10.6085,0;1.7321,4.0104,0;1.634,7.3764,0;1.866,7.2425,0;-3.134,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.2469,11.0426,0;6.2469,8.4423,0;7.7514,11.0437,0;7.7514,8.4412,0;4.866,5.3764,0;3.866,5.3764,0;4.366,4.8764,0;5.366,5.8764,0;5.366,6.8764,0;5.866,6.3764,0;3.866,7.3764,0;4.866,7.3764,0;4.366,7.8764,0;5,10.2425,0;5,9.2425,0;.5,3.0104,0;-.5,3.0104,0;9.0104,10.2425,0;9.0104,9.2425,0;.5,9.3764,0;.5,8.3764,0;-1.134,5.0104,0;-1.134,6.0104,0;1.5,8.3764,0;1.5,9.3764,0;-.134,6.0104,0;-.134,5.0104,0;-.5,9.3764,0;-.5,8.3764,0;-2.134,5.0104,0;-2.134,6.0104,0;.866,6.0104,0;2.5,9.3764,0;3.366,5.8764,0;-1.299,-1.25,0;9.5104,11.4745,0;-1,10.6085,0;-4.884,7.6755,0;1.299,-1.25,0;.866,-2,0;11.7604,11.0415,0;11.7604,10.1755,0;-3.25,10.1755,0;-3.25,9.3094,0;-5.634,5.5104,0;-4.884,5.0774,0;-.433,4.2604,0;3.75,8.4434,0;2.116,5.0774,0;3.799,7.6264,0;10.2604,9.3094,0;-1.75,8.4434,0;-3.384,6.8094,0;
Duplicates	CHEMBL5193701_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193701_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193701_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193701_s0_p0.sdf