CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199257_s0_p0 (2542214)

Formula C₃₄H₅₅N₁₅O₄

MW 737.91

InChIKey SAJVHOUNSZYRAG-QFJQVNBYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 53

Number_Rings 2

Number_Bonds 109

Rotat_Bonds 28

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 19

HB_Donor 11

HB_Acceptor 5

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -2.55

logP 4.2504

PSA 341.01

MR 203.054

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.32976

PM7_Total_Energy_ev -8893.53538

PM7_Electronic_Energy_ev -117405.21916

PM7_Dipole_Debye 7.27321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 626.46

PM7_COSMO_Volue_cubic_ang 926.07

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -4.4445

PM7_Electronigativity_ev 4.4445

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 2.4252400552486186

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-[(6-amino-3-pyridyl)methylcarbamoyl]-4-guanidino-butyl]-2-[[(2~{S})-5-guanidino-2-[[2-[4-(guanidinomethyl)phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethyl-butanamide

SMILES c1cc(ccc1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccc(nc2)N)CCCNC(=N)N)C(C)(C)C)CCCNC(=N)N)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(nc1)N)CCCNC(=N)N)NC(=O)Cc1ccc(cc1)CNC(=N)N

InChI 1/C34H55N15O4/c1-34(2,3)27(30(53)48-23(6-4-14-42-31(36)37)28(51)45-19-22-12-13-25(35)44-18-22)49-29(52)24(7-5-15-43-32(38)39)47-26(50)16-20-8-10-21(11-9-20)17-46-33(40)41/h8-13,18,23-24,27H,4-7,14-17,19H2,1-3H3,(H2,35,44)(H,45,51)(H,47,50)(H,48,53)(H,49,52)(H4,36,37,42)(H4,38,39,43)(H4,40,41,46)/f/h36,38,40,42-43,45-49H,35,37,39,41H2

InChI_3D 1S/C34H55N15O4/c1-34(2,3)27(30(53)48-23(6-4-14-42-31(36)37)28(51)45-19-22-12-13-25(35)44-18-22)49-29(52)24(7-5-15-43-32(38)39)47-26(50)16-20-8-10-21(11-9-20)17-46-33(40)41/h8-13,18,23-24,27H,4-7,14-17,19H2,1-3H3,(H2,35,44)(H,45,51)(H,47,50)(H,48,53)(H,49,52)(H4,36,37,42)(H4,38,39,43)(H4,40,41,46)/t23-,24-,27+/m0/s1

AuxInfo 1/1/N:19,20,21,25,26,27,28,1,2,3,4,5,6,29,30,22,23,7,24,8,9,10,31,32,11,12,33,13,14,15,17,18,16,34,39,37,41,38,42,36,40,48,49,35,43,47,44,45,46,50,51,52,53/E:(1,2,3)(8,9)(10,11)(36,37)(38,39)(40,41)/F:m/E:(1,2,3)(8,9)(10,11)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;;;;;;;;s8s12;s9;s10;;;s25;s26;s25;s26;s13s27;s14s28;s15;s19s20s21s33;s7d11;w16;w17;w18;s11;s16;s17;s18;s13s24;s12s32;s15s31;s14s33;s16s23;s17s29;s18s30;d12;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s36;s37;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;/rC:1.0979,-2.3674,0;1.0954,-4.1024,0;.0927,-2.3659,0;.0902,-4.1009,0;;-.8675,.4975,0;.8675,1.5027,0;1.5941,-3.2356,0;-.4163,-3.2327,0;.8675,.4975,0;-.8675,1.5027,0;3.5941,-3.2385,0;3.4648,-.0063,0;5.0968,-1.3747,0;4.965,.1255,0;-2.915,-2.363,0;4.3388,5.4925,0;8.5927,-4.2458,0;7.965,.1212,0;6.9665,1.1226,0;6.9636,-.8774,0;2.5941,-3.2371,0;-1.4163,-3.2312,0;1.7328,-.0038,0;3.4692,2.9937,0;6.0939,-3.3761,0;3.4677,1.9937,0;5.0939,-3.3747,0;3.4706,3.9937,0;7.0939,-3.3776,0;3.4663,.9937,0;5.0954,-2.3747,0;5.965,.1241,0;6.965,.1226,0;0,2.0104,0;-2.4137,-1.4977,0;5.2041,4.9912,0;8.0914,-5.1111,0;-1.735,2.0001,0;-3.915,-2.3616,0;4.3403,6.4925,0;9.5927,-4.2472,0;2.5981,-.505,0;4.0954,-2.3732,0;4.4663,.9923,0;5.9636,-.8759,0;-2.4163,-3.2298,0;3.4721,4.9937,0;8.0939,-3.379,0;4.0929,-4.1053,0;4.3301,-.5075,0;4.2315,-.8734,0;4.4638,-.7398,0;1.3492,-1.9351,0;1.3454,-4.5354,0;-.1554,-1.9318,0;-.1592,-4.5343,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.9643,-.3788,0;7.9658,.6212,0;8.465,.1205,0;7.4665,1.1219,0;6.4665,1.1234,0;6.9672,1.6226,0;6.4636,-.8766,0;7.4636,-.8781,0;6.9629,-1.3774,0;2.5949,-2.7371,0;2.5934,-3.7371,0;-1.4155,-2.7312,0;-1.417,-3.7312,0;1.4822,-.4364,0;1.9834,.4289,0;3.9692,2.993,0;2.9692,2.9945,0;6.0932,-3.8761,0;6.0947,-2.8761,0;2.9677,1.9945,0;3.9677,1.993,0;4.5939,-3.3739,0;5.0932,-3.8747,0;3.9706,3.993,0;2.9707,3.9945,0;7.0932,-3.8776,0;7.0947,-2.8776,0;2.9663,.9945,0;5.5954,-2.3754,0;5.9658,.6241,0;-1.9137,-1.4985,0;5.2034,4.4912,0;7.5914,-5.1103,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-4.1644,-1.9282,0;-4.1656,-2.7942,0;4.7737,6.7418,0;3.9077,6.7431,0;9.842,-4.6806,0;9.8433,-3.8146,0;2.5974,-1.005,0;3.846,-1.9398,0;4.7169,1.4249,0;6.3962,-1.1265,0;-2.6669,-3.6624,0;3.0395,5.2444,0;8.3446,-2.9464,0;

Duplicates CHEMBL5199257_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199257_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199257_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199257_s0_p0.sdf

Formula	C₃₄H₅₅N₁₅O₄
MW	737.91
InChIKey	SAJVHOUNSZYRAG-QFJQVNBYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	53
Number_Rings	2
Number_Bonds	109
Rotat_Bonds	28
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	19
HB_Donor	11
HB_Acceptor	5
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-2.55
logP	4.2504
PSA	341.01
MR	203.054
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.32976
PM7_Total_Energy_ev	-8893.53538
PM7_Electronic_Energy_ev	-117405.21916
PM7_Dipole_Debye	7.27321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	626.46
PM7_COSMO_Volue_cubic_ang	926.07
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-4.4445
PM7_Electronigativity_ev	4.4445
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	2.4252400552486186
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-[(6-amino-3-pyridyl)methylcarbamoyl]-4-guanidino-butyl]-2-[[(2~{S})-5-guanidino-2-[[2-[4-(guanidinomethyl)phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethyl-butanamide
SMILES	c1cc(ccc1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccc(nc2)N)CCCNC(=N)N)C(C)(C)C)CCCNC(=N)N)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(nc1)N)CCCNC(=N)N)NC(=O)Cc1ccc(cc1)CNC(=N)N
InChI	1/C34H55N15O4/c1-34(2,3)27(30(53)48-23(6-4-14-42-31(36)37)28(51)45-19-22-12-13-25(35)44-18-22)49-29(52)24(7-5-15-43-32(38)39)47-26(50)16-20-8-10-21(11-9-20)17-46-33(40)41/h8-13,18,23-24,27H,4-7,14-17,19H2,1-3H3,(H2,35,44)(H,45,51)(H,47,50)(H,48,53)(H,49,52)(H4,36,37,42)(H4,38,39,43)(H4,40,41,46)/f/h36,38,40,42-43,45-49H,35,37,39,41H2
InChI_3D	1S/C34H55N15O4/c1-34(2,3)27(30(53)48-23(6-4-14-42-31(36)37)28(51)45-19-22-12-13-25(35)44-18-22)49-29(52)24(7-5-15-43-32(38)39)47-26(50)16-20-8-10-21(11-9-20)17-46-33(40)41/h8-13,18,23-24,27H,4-7,14-17,19H2,1-3H3,(H2,35,44)(H,45,51)(H,47,50)(H,48,53)(H,49,52)(H4,36,37,42)(H4,38,39,43)(H4,40,41,46)/t23-,24-,27+/m0/s1
AuxInfo	1/1/N:19,20,21,25,26,27,28,1,2,3,4,5,6,29,30,22,23,7,24,8,9,10,31,32,11,12,33,13,14,15,17,18,16,34,39,37,41,38,42,36,40,48,49,35,43,47,44,45,46,50,51,52,53/E:(1,2,3)(8,9)(10,11)(36,37)(38,39)(40,41)/F:m/E:(1,2,3)(8,9)(10,11)/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;;;;;;;;s8s12;s9;s10;;;s25;s26;s25;s26;s13s27;s14s28;s15;s19s20s21s33;s7d11;w16;w17;w18;s11;s16;s17;s18;s13s24;s12s32;s15s31;s14s33;s16s23;s17s29;s18s30;d12;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s36;s37;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;/rC:1.0979,-2.3674,0;1.0954,-4.1024,0;.0927,-2.3659,0;.0902,-4.1009,0;;-.8675,.4975,0;.8675,1.5027,0;1.5941,-3.2356,0;-.4163,-3.2327,0;.8675,.4975,0;-.8675,1.5027,0;3.5941,-3.2385,0;3.4648,-.0063,0;5.0968,-1.3747,0;4.965,.1255,0;-2.915,-2.363,0;4.3388,5.4925,0;8.5927,-4.2458,0;7.965,.1212,0;6.9665,1.1226,0;6.9636,-.8774,0;2.5941,-3.2371,0;-1.4163,-3.2312,0;1.7328,-.0038,0;3.4692,2.9937,0;6.0939,-3.3761,0;3.4677,1.9937,0;5.0939,-3.3747,0;3.4706,3.9937,0;7.0939,-3.3776,0;3.4663,.9937,0;5.0954,-2.3747,0;5.965,.1241,0;6.965,.1226,0;0,2.0104,0;-2.4137,-1.4977,0;5.2041,4.9912,0;8.0914,-5.1111,0;-1.735,2.0001,0;-3.915,-2.3616,0;4.3403,6.4925,0;9.5927,-4.2472,0;2.5981,-.505,0;4.0954,-2.3732,0;4.4663,.9923,0;5.9636,-.8759,0;-2.4163,-3.2298,0;3.4721,4.9937,0;8.0939,-3.379,0;4.0929,-4.1053,0;4.3301,-.5075,0;4.2315,-.8734,0;4.4638,-.7398,0;1.3492,-1.9351,0;1.3454,-4.5354,0;-.1554,-1.9318,0;-.1592,-4.5343,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.9643,-.3788,0;7.9658,.6212,0;8.465,.1205,0;7.4665,1.1219,0;6.4665,1.1234,0;6.9672,1.6226,0;6.4636,-.8766,0;7.4636,-.8781,0;6.9629,-1.3774,0;2.5949,-2.7371,0;2.5934,-3.7371,0;-1.4155,-2.7312,0;-1.417,-3.7312,0;1.4822,-.4364,0;1.9834,.4289,0;3.9692,2.993,0;2.9692,2.9945,0;6.0932,-3.8761,0;6.0947,-2.8761,0;2.9677,1.9945,0;3.9677,1.993,0;4.5939,-3.3739,0;5.0932,-3.8747,0;3.9706,3.993,0;2.9707,3.9945,0;7.0932,-3.8776,0;7.0947,-2.8776,0;2.9663,.9945,0;5.5954,-2.3754,0;5.9658,.6241,0;-1.9137,-1.4985,0;5.2034,4.4912,0;7.5914,-5.1103,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-4.1644,-1.9282,0;-4.1656,-2.7942,0;4.7737,6.7418,0;3.9077,6.7431,0;9.842,-4.6806,0;9.8433,-3.8146,0;2.5974,-1.005,0;3.846,-1.9398,0;4.7169,1.4249,0;6.3962,-1.1265,0;-2.6669,-3.6624,0;3.0395,5.2444,0;8.3446,-2.9464,0;
Duplicates	CHEMBL5199257_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199257_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199257_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199257_s0_p0.sdf