CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199257_s0_p7 (2542215)

Formula C₃₄H₅₈N₁₅O₄

MW 740.93

InChIKey SAJVHOUNSZYRAG-XVRALBJVNA-Q

Entry_Date 2023-10-01

Net_Charge 3

Number_Atoms 111

Number_Heavy_Atoms 53

Number_Rings 2

Number_Bonds 112

Rotat_Bonds 28

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 19

HB_Donor 11

HB_Acceptor 5

OpenEye_HB_Donors 21

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -2.55

logP 4.893

PSA 347.52

MR 205.942

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 372.92189

PM7_Total_Energy_ev -8913.928

PM7_Electronic_Energy_ev -102286.22617

PM7_Dipole_Debye 32.26298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.013

PM7_LUMO_Energy_ev -6.298

PM7_COSMO_Area_square_ang 786.96

PM7_COSMO_Volue_cubic_ang 941.61

PM7_Electron_Affinity_ev 6.298

PM7_Ionization_Energy_ev 13.013

PM7_Energy_Gap_ev 6.715

PM7_Global_Hardness_ev 3.3575

PM7_Global_Softness_ev 0.29784065524944153

PM7_Chemical_Potential_ev -9.6555

PM7_Electronigativity_ev 9.6555

PM7_Back_Donation_Energy_ev -0.839375

PM7_Electrophilicity_ev 13.883645606850335

OPENEYE_Name [amino-[[4-[2-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{S})-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[(6-amino-3-pyridyl)methylcarbamoyl]butyl]carbamoyl]-2,2-dimethyl-propyl]carbamoyl]butyl]amino]-2-oxo-ethyl]phenyl]methylamino]methylene]ammonium

SMILES c1cc(ccc1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccc(nc2)N)CCCNC(=[NH2+])N)C(C)(C)C)CCCNC(=[NH2+])N)CNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)NCc1ccc(nc1)N)CCCNC(=[NH2])N)NC(=O)Cc1ccc(cc1)CNC(=[NH2])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)/p+3/fC34H58N15O4/h42-43,45-49H,35-41H2/q+3

InChI_3D 1S/C34H58N15O4/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/h8-13,18,23-24,27,42-43,46H,4-7,14-17,19,36-41H2,1-3H3,(H2,35,44)(H,45,51)(H,47,50)(H,48,53)(H,49,52)/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:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+N+NNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;;;;;;;;s8s12;s9;s10;;;s25;s26;s25;s26;s13s27;s14s28;s15;s19s20s21s33;s7d11;d16;d17;d18;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;s36;s37;s38;/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;-2.9175,-4.0951,0;2.6068,5.495,0;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;-2.4188,-4.9618,0;1.7401,4.9962,0;8.0914,-5.1111,0;-1.735,2.0001,0;-3.9175,-4.0936,0;2.6083,6.495,0;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;-1.417,-3.7312,0;-1.4155,-2.7312,0;1.4822,-.4364,0;1.9834,.4289,0;2.9692,2.9945,0;3.9692,2.993,0;6.0947,-2.8761,0;6.0932,-3.8761,0;2.9677,1.9945,0;3.9677,1.993,0;4.5939,-3.3739,0;5.0932,-3.8747,0;2.9707,3.9945,0;3.9706,3.993,0;7.0932,-3.8776,0;7.0947,-2.8776,0;2.9663,.9945,0;5.5954,-2.3754,0;5.9658,.6241,0;-2.6694,-5.3945,0;1.7393,4.4962,0;7.5914,-5.1103,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-4.1681,-4.5263,0;-4.1669,-3.6603,0;2.1756,6.7456,0;3.0416,6.7444,0;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;-2.6656,-2.7964,0;3.9055,5.2431,0;8.3446,-2.9464,0;-1.9188,-4.9626,0;1.3074,5.2469,0;8.3408,-5.5444,0;

Duplicates CHEMBL5199257_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199257_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199257_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199257_s0_p7.sdf

Formula	C₃₄H₅₈N₁₅O₄
MW	740.93
InChIKey	SAJVHOUNSZYRAG-XVRALBJVNA-Q
Entry_Date	2023-10-01
Net_Charge	3
Number_Atoms	111
Number_Heavy_Atoms	53
Number_Rings	2
Number_Bonds	112
Rotat_Bonds	28
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	19
HB_Donor	11
HB_Acceptor	5
OpenEye_HB_Donors	21
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-2.55
logP	4.893
PSA	347.52
MR	205.942
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	372.92189
PM7_Total_Energy_ev	-8913.928
PM7_Electronic_Energy_ev	-102286.22617
PM7_Dipole_Debye	32.26298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.013
PM7_LUMO_Energy_ev	-6.298
PM7_COSMO_Area_square_ang	786.96
PM7_COSMO_Volue_cubic_ang	941.61
PM7_Electron_Affinity_ev	6.298
PM7_Ionization_Energy_ev	13.013
PM7_Energy_Gap_ev	6.715
PM7_Global_Hardness_ev	3.3575
PM7_Global_Softness_ev	0.29784065524944153
PM7_Chemical_Potential_ev	-9.6555
PM7_Electronigativity_ev	9.6555
PM7_Back_Donation_Energy_ev	-0.839375
PM7_Electrophilicity_ev	13.883645606850335
OPENEYE_Name	[amino-[[4-[2-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[(1~{S})-1-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[(6-amino-3-pyridyl)methylcarbamoyl]butyl]carbamoyl]-2,2-dimethyl-propyl]carbamoyl]butyl]amino]-2-oxo-ethyl]phenyl]methylamino]methylene]ammonium
SMILES	c1cc(ccc1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccc(nc2)N)CCCNC(=[NH2+])N)C(C)(C)C)CCCNC(=[NH2+])N)CNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)NCc1ccc(nc1)N)CCCNC(=[NH2])N)NC(=O)Cc1ccc(cc1)CNC(=[NH2])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)/p+3/fC34H58N15O4/h42-43,45-49H,35-41H2/q+3
InChI_3D	1S/C34H58N15O4/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/h8-13,18,23-24,27,42-43,46H,4-7,14-17,19,36-41H2,1-3H3,(H2,35,44)(H,45,51)(H,47,50)(H,48,53)(H,49,52)/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:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+N+NNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;;;;;;;;s8s12;s9;s10;;;s25;s26;s25;s26;s13s27;s14s28;s15;s19s20s21s33;s7d11;d16;d17;d18;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;s36;s37;s38;/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;-2.9175,-4.0951,0;2.6068,5.495,0;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;-2.4188,-4.9618,0;1.7401,4.9962,0;8.0914,-5.1111,0;-1.735,2.0001,0;-3.9175,-4.0936,0;2.6083,6.495,0;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;-1.417,-3.7312,0;-1.4155,-2.7312,0;1.4822,-.4364,0;1.9834,.4289,0;2.9692,2.9945,0;3.9692,2.993,0;6.0947,-2.8761,0;6.0932,-3.8761,0;2.9677,1.9945,0;3.9677,1.993,0;4.5939,-3.3739,0;5.0932,-3.8747,0;2.9707,3.9945,0;3.9706,3.993,0;7.0932,-3.8776,0;7.0947,-2.8776,0;2.9663,.9945,0;5.5954,-2.3754,0;5.9658,.6241,0;-2.6694,-5.3945,0;1.7393,4.4962,0;7.5914,-5.1103,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-4.1681,-4.5263,0;-4.1669,-3.6603,0;2.1756,6.7456,0;3.0416,6.7444,0;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;-2.6656,-2.7964,0;3.9055,5.2431,0;8.3446,-2.9464,0;-1.9188,-4.9626,0;1.3074,5.2469,0;8.3408,-5.5444,0;
Duplicates	CHEMBL5199257_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199257_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199257_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199257_s0_p7.sdf