CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189437_s0_p7 (2531509)

Formula C₃₄H₅₆N₉O₄

MW 654.87

InChIKey YFELYJMWFMLABC-PYSAWVBENA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 103

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 104

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 1.2

logP 2.0076

PSA 226.96

MR 186.936

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 362.71646

PM7_Total_Energy_ev -7768.24719

PM7_Electronic_Energy_ev -88260.025

PM7_Dipole_Debye 20.8177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.166

PM7_LUMO_Energy_ev -6.57

PM7_COSMO_Area_square_ang 697.01

PM7_COSMO_Volue_cubic_ang 854.47

PM7_Electron_Affinity_ev 6.57

PM7_Ionization_Energy_ev 14.166

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -10.368

PM7_Electronigativity_ev 10.368

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 14.151582938388625

OPENEYE_Name [amino-[[(4~{S})-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanoyl]amino]-5-[benzyl(methyl)amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C)Cc2ccccc2)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N(Cc1ccccc1)C)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]

InChI 1/C34H53N9O4/c1-43(24-26-15-6-3-7-16-26)33(47)29(19-12-22-39-34(37)38)42-32(46)28(18-9-11-21-36)41-31(45)27(17-8-10-20-35)40-30(44)23-25-13-4-2-5-14-25/h2-7,13-16,27-29H,8-12,17-24,35-36H2,1H3,(H,40,44)(H,41,45)(H,42,46)(H4,37,38,39)/p+3/fC34H56N9O4/h35-36,39-42H,37-38H2/q+3

InChI_3D 1S/C34H54N9O4/c1-43(24-26-15-6-3-7-16-26)33(47)29(19-12-22-39-34(37)38)42-32(46)28(18-9-11-21-36)41-31(45)27(17-8-10-20-35)40-30(44)23-25-13-4-2-5-14-25/h2-7,13-16,27-29,39H,8-12,17-24,35-38H2,1H3,(H,40,44)(H,41,45)(H,42,46)/p+2/t27-,28-,29-/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,21,22,23,24,25,7,8,9,10,26,27,28,29,30,31,19,20,11,12,32,33,34,13,14,15,16,17,37,38,35,36,42,39,40,41,43,44,45,46,47/E:(4,5)(6,7)(13,14)(15,16)(37,38)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+N+NNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11s13;s12;;;s21;s22;;s21;s22;s25;s23;s24;s25;s14s26;s15s27;s16s28;d17;s17;s29;s30;s13s32;s14s33;s15s34;s17s31;s16s18s20;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;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;s36;s37;s37;s38;s38;s39;s40;s41;s42;s35;s37;s38;/rC:;-.3608,14.8495,0;-.8675,.4975,0;.8675,.4975,0;.1417,13.9849,0;-1.3609,14.8524,0;-.8675,1.5027,0;.8675,1.5027,0;-.3609,13.1144,0;-1.8635,13.9819,0;0,2.0104,0;-1.366,13.1085,0;0,4.0104,0;-.866,6.5104,0;0,9.0104,0;-1.866,10.5104,0;3.634,11.3764,0;-3.366,11.3764,0;0,3.0104,0;-1.866,12.2424,0;-2.866,5.5104,0;2,8.0104,0;-3.866,5.5104,0;3,8.0104,0;1.134,10.5104,0;-1.866,5.5104,0;1,8.0104,0;.134,10.5104,0;-4.866,5.5104,0;4,8.0104,0;2.134,10.5104,0;-.866,5.5104,0;0,8.0104,0;-.866,10.5104,0;3.134,12.2424,0;4.634,11.3764,0;-5.866,5.5104,0;5,8.0104,0;-.866,4.5104,0;0,7.0104,0;-.866,9.5104,0;3.134,10.5104,0;-2.366,11.3764,0;.866,4.5104,0;-1.7321,7.0104,0;.866,9.5104,0;-2.366,9.6444,0;0,-.5,0;-.1108,15.2825,0;-1.3001,.2469,0;1.3001,.2469,0;.6417,13.9857,0;-1.6102,15.2858,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1096,12.6821,0;-2.3635,13.9834,0;-3.366,10.8764,0;-3.366,11.8764,0;-3.866,11.3764,0;.5,3.0104,0;-.5,3.0104,0;-1.433,11.9924,0;-2.299,12.4924,0;-2.866,5.0104,0;-2.866,6.0104,0;2,8.5104,0;2,7.5104,0;-3.866,6.0104,0;-3.866,5.0104,0;3,8.5104,0;3,7.5104,0;1.134,11.0104,0;1.134,10.0104,0;-1.866,5.0104,0;-1.866,6.0104,0;1,8.5104,0;1,7.5104,0;.134,11.0104,0;.134,10.0104,0;-4.866,6.0104,0;-4.866,5.0104,0;4,7.5104,0;4,8.5104,0;2.134,11.0104,0;2.134,10.0104,0;-.366,5.5104,0;-.5,8.0104,0;-.866,11.0104,0;2.634,12.2424,0;4.884,11.8094,0;4.884,10.9434,0;-5.866,6.0104,0;-5.866,5.0104,0;5,7.5104,0;5,8.5104,0;-1.299,4.2604,0;.433,6.7604,0;-1.299,9.2604,0;3.384,10.0774,0;3.384,12.6755,0;-6.366,5.5104,0;5.5,8.0104,0;

Duplicates CHEMBL5189437_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189437_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189437_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189437_s0_p7.sdf

Formula	C₃₄H₅₆N₉O₄
MW	654.87
InChIKey	YFELYJMWFMLABC-PYSAWVBENA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	103
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	104
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	1.2
logP	2.0076
PSA	226.96
MR	186.936
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	362.71646
PM7_Total_Energy_ev	-7768.24719
PM7_Electronic_Energy_ev	-88260.025
PM7_Dipole_Debye	20.8177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.166
PM7_LUMO_Energy_ev	-6.57
PM7_COSMO_Area_square_ang	697.01
PM7_COSMO_Volue_cubic_ang	854.47
PM7_Electron_Affinity_ev	6.57
PM7_Ionization_Energy_ev	14.166
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-10.368
PM7_Electronigativity_ev	10.368
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	14.151582938388625
OPENEYE_Name	[amino-[[(4~{S})-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanoyl]amino]-5-[benzyl(methyl)amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C)Cc2ccccc2)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N(Cc1ccccc1)C)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]
InChI	1/C34H53N9O4/c1-43(24-26-15-6-3-7-16-26)33(47)29(19-12-22-39-34(37)38)42-32(46)28(18-9-11-21-36)41-31(45)27(17-8-10-20-35)40-30(44)23-25-13-4-2-5-14-25/h2-7,13-16,27-29H,8-12,17-24,35-36H2,1H3,(H,40,44)(H,41,45)(H,42,46)(H4,37,38,39)/p+3/fC34H56N9O4/h35-36,39-42H,37-38H2/q+3
InChI_3D	1S/C34H54N9O4/c1-43(24-26-15-6-3-7-16-26)33(47)29(19-12-22-39-34(37)38)42-32(46)28(18-9-11-21-36)41-31(45)27(17-8-10-20-35)40-30(44)23-25-13-4-2-5-14-25/h2-7,13-16,27-29,39H,8-12,17-24,35-38H2,1H3,(H,40,44)(H,41,45)(H,42,46)/p+2/t27-,28-,29-/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,21,22,23,24,25,7,8,9,10,26,27,28,29,30,31,19,20,11,12,32,33,34,13,14,15,16,17,37,38,35,36,42,39,40,41,43,44,45,46,47/E:(4,5)(6,7)(13,14)(15,16)(37,38)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+N+NNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11s13;s12;;;s21;s22;;s21;s22;s25;s23;s24;s25;s14s26;s15s27;s16s28;d17;s17;s29;s30;s13s32;s14s33;s15s34;s17s31;s16s18s20;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;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;s36;s37;s37;s38;s38;s39;s40;s41;s42;s35;s37;s38;/rC:;-.3608,14.8495,0;-.8675,.4975,0;.8675,.4975,0;.1417,13.9849,0;-1.3609,14.8524,0;-.8675,1.5027,0;.8675,1.5027,0;-.3609,13.1144,0;-1.8635,13.9819,0;0,2.0104,0;-1.366,13.1085,0;0,4.0104,0;-.866,6.5104,0;0,9.0104,0;-1.866,10.5104,0;3.634,11.3764,0;-3.366,11.3764,0;0,3.0104,0;-1.866,12.2424,0;-2.866,5.5104,0;2,8.0104,0;-3.866,5.5104,0;3,8.0104,0;1.134,10.5104,0;-1.866,5.5104,0;1,8.0104,0;.134,10.5104,0;-4.866,5.5104,0;4,8.0104,0;2.134,10.5104,0;-.866,5.5104,0;0,8.0104,0;-.866,10.5104,0;3.134,12.2424,0;4.634,11.3764,0;-5.866,5.5104,0;5,8.0104,0;-.866,4.5104,0;0,7.0104,0;-.866,9.5104,0;3.134,10.5104,0;-2.366,11.3764,0;.866,4.5104,0;-1.7321,7.0104,0;.866,9.5104,0;-2.366,9.6444,0;0,-.5,0;-.1108,15.2825,0;-1.3001,.2469,0;1.3001,.2469,0;.6417,13.9857,0;-1.6102,15.2858,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1096,12.6821,0;-2.3635,13.9834,0;-3.366,10.8764,0;-3.366,11.8764,0;-3.866,11.3764,0;.5,3.0104,0;-.5,3.0104,0;-1.433,11.9924,0;-2.299,12.4924,0;-2.866,5.0104,0;-2.866,6.0104,0;2,8.5104,0;2,7.5104,0;-3.866,6.0104,0;-3.866,5.0104,0;3,8.5104,0;3,7.5104,0;1.134,11.0104,0;1.134,10.0104,0;-1.866,5.0104,0;-1.866,6.0104,0;1,8.5104,0;1,7.5104,0;.134,11.0104,0;.134,10.0104,0;-4.866,6.0104,0;-4.866,5.0104,0;4,7.5104,0;4,8.5104,0;2.134,11.0104,0;2.134,10.0104,0;-.366,5.5104,0;-.5,8.0104,0;-.866,11.0104,0;2.634,12.2424,0;4.884,11.8094,0;4.884,10.9434,0;-5.866,6.0104,0;-5.866,5.0104,0;5,7.5104,0;5,8.5104,0;-1.299,4.2604,0;.433,6.7604,0;-1.299,9.2604,0;3.384,10.0774,0;3.384,12.6755,0;-6.366,5.5104,0;5.5,8.0104,0;
Duplicates	CHEMBL5189437_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189437_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189437_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189437_s0_p7.sdf