CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191544_s0_p7 (2533882)

Formula C₃₅H₅₉N₁₅O₄

MW 753.95

InChIKey XFQDKYLDRCOECM-LXFJKPQPNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 113

Number_Heavy_Atoms 54

Number_Rings 2

Number_Bonds 114

Rotat_Bonds 29

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 19

HB_Donor 11

HB_Acceptor 4

OpenEye_HB_Donors 23

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -3.39

logP 5.2428

PSA 360.65

MR 211.422

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 600.16996

PM7_Total_Energy_ev -9040.45185

PM7_Electronic_Energy_ev -105333.4975

PM7_Dipole_Debye 15.06406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.162

PM7_LUMO_Energy_ev -8.166

PM7_COSMO_Area_square_ang 804.08

PM7_COSMO_Volue_cubic_ang 957.38

PM7_Electron_Affinity_ev 8.166

PM7_Ionization_Energy_ev 16.162

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -12.164

PM7_Electronigativity_ev 12.164

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 18.504614307153577

OPENEYE_Name [amino-[4-[[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[2-[2-[[[amino(azaniumylidene)methyl]amino]methyl]phenyl]acetyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]pentanoyl]amino]methyl]phenyl]methylene]ammonium

SMILES c1ccc(c(c1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)C(=[NH2+])N)CCCNC(=[NH2+])N)C(C)C)CCCNC(=[NH2+])N)CNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=[NH2])N)CCCNC(=[NH2])N)C(C)C)NC(=O)Cc1ccccc1CNC(=[NH2])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)/p+4/fC35H59N15O4/h44-50H,36-43H2/q+4

InChI_3D 1S/C35H59N15O4/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/h3-4,7-8,11-14,20,25-26,28,44-45,47H,5-6,9-10,15-19,36-43H2,1-2H3,(H,46,52)(H,48,51)(H,49,54)(H,50,53)/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:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;s7d8;d5;d6s11;s9;;;;;;;;;;s11s14;s10;s12;;;s26;s27;s26;s27;s15s28;s16s29;s17;s21s22s34;d13;d18;d19;d20;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;s36;s37;s38;s39;/rC:;-.8675,.4975,0;12.4444,2.101,0;12.4495,3.836,0;.8675,.4975,0;-.8675,1.5027,0;11.4392,2.104,0;11.4443,3.839,0;12.9444,2.9671,0;10.9341,2.973,0;.8675,1.5027,0;0,2.0104,0;13.9444,2.9641,0;2.6025,2.4976,0;8.4315,2.1144,0;4.832,1.625,0;7.1969,1.252,0;-.866,4.5104,0;11.9187,-2.2261,0;2.8473,6.827,0;5.9594,-.6104,0;4.5944,-.2404,0;1.735,2.0001,0;9.9341,2.976,0;0,3.0104,0;9.9238,-.4881,0;3.3397,4.2275,0;9.4264,.3794,0;3.8371,3.36,0;10.4213,-1.3556,0;2.8422,5.095,0;8.929,1.2469,0;4.3345,2.4925,0;6.3294,.7545,0;5.4619,.2571,0;14.447,3.8287,0;-1.7321,4.0104,0;12.4213,-1.3615,0;3.8473,6.8241,0;14.4419,2.0966,0;-.866,5.5104,0;12.4162,-3.0936,0;2.3499,7.6945,0;8.9341,2.9789,0;3.467,1.995,0;8.0615,.7494,0;5.832,1.622,0;0,4.0104,0;10.9187,-2.2231,0;2.3448,5.9625,0;2.6054,3.4976,0;7.4315,2.1173,0;4.3294,.7604,0;7.1999,2.252,0;0,-.5,0;-1.3001,.2469,0;12.6937,1.6677,0;12.7014,4.2679,0;1.3001,.2469,0;-1.3012,1.7514,0;11.1892,1.671,0;11.1969,4.2735,0;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;9.9326,2.476,0;9.9355,3.476,0;-.5,3.0104,0;.5,3.0104,0;9.4901,-.7368,0;10.3576,-.2394,0;2.9059,3.9787,0;3.7734,4.4762,0;9.8601,.6281,0;8.9927,.1306,0;4.2708,3.6087,0;3.4033,3.1113,0;9.9875,-1.6043,0;10.855,-1.1069,0;2.4085,4.8462,0;3.276,5.3437,0;9.3627,1.4956,0;4.7683,2.7412,0;6.5781,.3208,0;5.2132,.6908,0;14.947,3.8272,0;-1.7321,3.5104,0;12.1726,-.9278,0;4.0986,7.2563,0;14.1906,1.6644,0;14.9419,2.0952,0;-1.299,5.7604,0;-.433,5.7604,0;12.9162,-3.095,0;12.1649,-3.5258,0;2.6012,8.1268,0;1.8499,7.696,0;8.6853,3.4127,0;3.4656,1.495,0;8.06,.2494,0;6.0833,2.0543,0;.433,4.2604,0;10.6675,-2.6554,0;1.8448,5.9639,0;14.1983,4.2624,0;-2.1651,4.2604,0;12.9213,-1.363,0;4.096,6.3903,0;

Duplicates CHEMBL5191544_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191544_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191544_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191544_s0_p7.sdf

Formula	C₃₅H₅₉N₁₅O₄
MW	753.95
InChIKey	XFQDKYLDRCOECM-LXFJKPQPNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	113
Number_Heavy_Atoms	54
Number_Rings	2
Number_Bonds	114
Rotat_Bonds	29
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	19
HB_Donor	11
HB_Acceptor	4
OpenEye_HB_Donors	23
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-3.39
logP	5.2428
PSA	360.65
MR	211.422
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	600.16996
PM7_Total_Energy_ev	-9040.45185
PM7_Electronic_Energy_ev	-105333.4975
PM7_Dipole_Debye	15.06406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.162
PM7_LUMO_Energy_ev	-8.166
PM7_COSMO_Area_square_ang	804.08
PM7_COSMO_Volue_cubic_ang	957.38
PM7_Electron_Affinity_ev	8.166
PM7_Ionization_Energy_ev	16.162
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-12.164
PM7_Electronigativity_ev	12.164
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	18.504614307153577
OPENEYE_Name	[amino-[4-[[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[2-[2-[[[amino(azaniumylidene)methyl]amino]methyl]phenyl]acetyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]pentanoyl]amino]methyl]phenyl]methylene]ammonium
SMILES	c1ccc(c(c1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)C(=[NH2+])N)CCCNC(=[NH2+])N)C(C)C)CCCNC(=[NH2+])N)CNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=[NH2])N)CCCNC(=[NH2])N)C(C)C)NC(=O)Cc1ccccc1CNC(=[NH2])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)/p+4/fC35H59N15O4/h44-50H,36-43H2/q+4
InChI_3D	1S/C35H59N15O4/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/h3-4,7-8,11-14,20,25-26,28,44-45,47H,5-6,9-10,15-19,36-43H2,1-2H3,(H,46,52)(H,48,51)(H,49,54)(H,50,53)/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:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;s7d8;d5;d6s11;s9;;;;;;;;;;s11s14;s10;s12;;;s26;s27;s26;s27;s15s28;s16s29;s17;s21s22s34;d13;d18;d19;d20;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;s36;s37;s38;s39;/rC:;-.8675,.4975,0;12.4444,2.101,0;12.4495,3.836,0;.8675,.4975,0;-.8675,1.5027,0;11.4392,2.104,0;11.4443,3.839,0;12.9444,2.9671,0;10.9341,2.973,0;.8675,1.5027,0;0,2.0104,0;13.9444,2.9641,0;2.6025,2.4976,0;8.4315,2.1144,0;4.832,1.625,0;7.1969,1.252,0;-.866,4.5104,0;11.9187,-2.2261,0;2.8473,6.827,0;5.9594,-.6104,0;4.5944,-.2404,0;1.735,2.0001,0;9.9341,2.976,0;0,3.0104,0;9.9238,-.4881,0;3.3397,4.2275,0;9.4264,.3794,0;3.8371,3.36,0;10.4213,-1.3556,0;2.8422,5.095,0;8.929,1.2469,0;4.3345,2.4925,0;6.3294,.7545,0;5.4619,.2571,0;14.447,3.8287,0;-1.7321,4.0104,0;12.4213,-1.3615,0;3.8473,6.8241,0;14.4419,2.0966,0;-.866,5.5104,0;12.4162,-3.0936,0;2.3499,7.6945,0;8.9341,2.9789,0;3.467,1.995,0;8.0615,.7494,0;5.832,1.622,0;0,4.0104,0;10.9187,-2.2231,0;2.3448,5.9625,0;2.6054,3.4976,0;7.4315,2.1173,0;4.3294,.7604,0;7.1999,2.252,0;0,-.5,0;-1.3001,.2469,0;12.6937,1.6677,0;12.7014,4.2679,0;1.3001,.2469,0;-1.3012,1.7514,0;11.1892,1.671,0;11.1969,4.2735,0;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;9.9326,2.476,0;9.9355,3.476,0;-.5,3.0104,0;.5,3.0104,0;9.4901,-.7368,0;10.3576,-.2394,0;2.9059,3.9787,0;3.7734,4.4762,0;9.8601,.6281,0;8.9927,.1306,0;4.2708,3.6087,0;3.4033,3.1113,0;9.9875,-1.6043,0;10.855,-1.1069,0;2.4085,4.8462,0;3.276,5.3437,0;9.3627,1.4956,0;4.7683,2.7412,0;6.5781,.3208,0;5.2132,.6908,0;14.947,3.8272,0;-1.7321,3.5104,0;12.1726,-.9278,0;4.0986,7.2563,0;14.1906,1.6644,0;14.9419,2.0952,0;-1.299,5.7604,0;-.433,5.7604,0;12.9162,-3.095,0;12.1649,-3.5258,0;2.6012,8.1268,0;1.8499,7.696,0;8.6853,3.4127,0;3.4656,1.495,0;8.06,.2494,0;6.0833,2.0543,0;.433,4.2604,0;10.6675,-2.6554,0;1.8448,5.9639,0;14.1983,4.2624,0;-2.1651,4.2604,0;12.9213,-1.363,0;4.096,6.3903,0;
Duplicates	CHEMBL5191544_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191544_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191544_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191544_s0_p7.sdf