CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100944_p7 (992)

Formula C₄₁H₆₀N₆O₅

MW 716.96

InChIKey NNIGRBMKHHHZSZ-WKDVFNOENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 112

Number_Heavy_Atoms 52

Number_Rings 3

Number_Bonds 114

Rotat_Bonds 27

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 5.03

logP 3.1709

PSA 180.88

MR 207.329

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.14679

PM7_Total_Energy_ev -8427.89188

PM7_Electronic_Energy_ev -108317.63873

PM7_Dipole_Debye 44.82615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.498

PM7_LUMO_Energy_ev -5.295

PM7_COSMO_Area_square_ang 701.19

PM7_COSMO_Volue_cubic_ang 952.39

PM7_Electron_Affinity_ev 5.295

PM7_Ionization_Energy_ev 12.498

PM7_Energy_Gap_ev 7.203

PM7_Global_Hardness_ev 3.6015

PM7_Global_Softness_ev 0.27766208524226016

PM7_Chemical_Potential_ev -8.8965

PM7_Electronigativity_ev 8.8965

PM7_Back_Donation_Energy_ev -0.900375

PM7_Electrophilicity_ev 10.98815941274469

OPENEYE_Name [(1~{R},2~{R},3~{S})-3-[[(2~{S})-2-(6-azaniumylhexanoylamino)-3-methyl-butanoyl]amino]-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-2-hydroxy-4-phenyl-butyl]-benzyl-ammonium

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]Cc3ccccc3)O)NC(=O)C(C(C)C)NC(=O)CCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCC(=O)N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C(C)C

InChI 1/C41H58N6O5/c1-28(2)35(39(50)44-27-32-21-13-7-14-22-32)47-41(52)37(43-26-31-19-11-6-12-20-31)38(49)33(25-30-17-9-5-10-18-30)45-40(51)36(29(3)4)46-34(48)23-15-8-16-24-42/h5-7,9-14,17-22,28-29,33,35-38,43,49H,8,15-16,23-27,42H2,1-4H3,(H,44,50)(H,45,51)(H,46,48)(H,47,52)/p+2/fC41H60N6O5/h42-47H/q+2

InChI_3D 1S/C41H58N6O5/c1-28(2)35(39(50)44-27-32-21-13-7-14-22-32)47-41(52)37(43-26-31-19-11-6-12-20-31)38(49)33(25-30-17-9-5-10-18-30)45-40(51)36(29(3)4)46-34(48)23-15-8-16-24-42/h5-7,9-14,17-22,28-29,33,35-38,43,49H,8,15-16,23-27,42H2,1-4H3,(H,44,50)(H,45,51)(H,46,48)(H,47,52)/p+2/t33-,35-,36-,37+,38+/m0/s1

AuxInfo 1/1/N:23,24,25,26,1,3,2,32,4,5,8,9,6,7,31,33,10,11,14,15,12,13,30,34,27,29,28,38,39,16,18,17,40,19,35,37,36,41,20,22,21,42,47,43,46,44,45,48,52,49,51,50/E:(1,2)(3,4)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;;;;s16;s17;s18;s19;s30;s31;s32;s33;s20;s21;s22;s23s24s35;s25s26s37;s27;s36s40;s34;s20s28;s19s37;s21s35;s22s40;s29s36;d19;d20;d21;d22;s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s42;s43;s44;s45;s46;s47;s52;s42;s47;/rC:;7.4887,5.9962,0;0,11.7708,0;-.8675,.4975,0;.8675,.4975,0;6.6241,5.4937,0;7.4916,6.9963,0;.8675,11.2733,0;-.8675,11.2733,0;-.8675,1.5027,0;.8675,1.5027,0;5.7535,5.9963,0;6.621,7.4989,0;.8675,10.2681,0;-.8675,10.2681,0;0,2.0104,0;5.7476,7.0014,0;0,9.7604,0;-3.366,6.3764,0;2.5,7.8764,0;1,6.0104,0;-1.5,4.8764,0;3.5,5.8764,0;2.5,4.8764,0;-3.5,3.8764,0;-4.5,4.8764,0;0,3.0104,0;4.2321,7.8764,0;0,8.0104,0;-3.366,7.3764,0;-3.366,8.3764,0;-3.366,9.3764,0;-3.366,10.3764,0;-3.366,11.3764,0;2.5,6.8764,0;0,6.0104,0;-2.5,4.8764,0;2.5,5.8764,0;-3.5,4.8764,0;0,4.0104,0;0,5.0104,0;-3.366,12.3764,0;3.366,8.3764,0;-2.5,5.8764,0;1.5,6.8764,0;-1,4.0104,0;0,7.0104,0;-4.2321,5.8764,0;1.634,8.3764,0;1.5,5.1444,0;-1,5.7425,0;1,5.0104,0;0,-.5,0;7.9217,5.7462,0;0,12.2708,0;-1.3001,.2469,0;1.3001,.2469,0;6.6248,4.9937,0;7.9249,7.2456,0;1.3001,11.5239,0;-1.3002,11.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3213,5.745,0;6.6225,7.9988,0;1.3012,10.0194,0;-1.3013,10.0194,0;3.5,6.3764,0;3.5,5.3764,0;4,5.8764,0;3,4.8764,0;2,4.8764,0;2.5,4.3764,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-5,4.8764,0;-.5,3.0104,0;.5,3.0104,0;3.9821,7.4434,0;4.4821,8.3094,0;.5,8.0104,0;-.5,8.0104,0;-3.866,7.3764,0;-2.866,7.3764,0;-3.866,8.3764,0;-2.866,8.3764,0;-3.866,9.3764,0;-2.866,9.3764,0;-2.866,10.3764,0;-3.866,10.3764,0;-2.866,11.3764,0;-3.866,11.3764,0;3,6.8764,0;-.5,6.0104,0;-2.5,4.3764,0;2,5.8764,0;-3.5,5.3764,0;.5,4.0104,0;-.5,5.0104,0;-2.866,12.3764,0;-3.866,12.3764,0;3.366,8.8764,0;-2.067,6.1264,0;1.25,7.3094,0;-1.25,3.5774,0;.5,7.0104,0;1.25,4.5774,0;-3.366,12.8764,0;-.5,7.0104,0;

Duplicates CHEMBL100944_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100944_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100944_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100944_p7.sdf

Formula	C₄₁H₆₀N₆O₅
MW	716.96
InChIKey	NNIGRBMKHHHZSZ-WKDVFNOENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	112
Number_Heavy_Atoms	52
Number_Rings	3
Number_Bonds	114
Rotat_Bonds	27
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	5.03
logP	3.1709
PSA	180.88
MR	207.329
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.14679
PM7_Total_Energy_ev	-8427.89188
PM7_Electronic_Energy_ev	-108317.63873
PM7_Dipole_Debye	44.82615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.498
PM7_LUMO_Energy_ev	-5.295
PM7_COSMO_Area_square_ang	701.19
PM7_COSMO_Volue_cubic_ang	952.39
PM7_Electron_Affinity_ev	5.295
PM7_Ionization_Energy_ev	12.498
PM7_Energy_Gap_ev	7.203
PM7_Global_Hardness_ev	3.6015
PM7_Global_Softness_ev	0.27766208524226016
PM7_Chemical_Potential_ev	-8.8965
PM7_Electronigativity_ev	8.8965
PM7_Back_Donation_Energy_ev	-0.900375
PM7_Electrophilicity_ev	10.98815941274469
OPENEYE_Name	[(1~{R},2~{R},3~{S})-3-[[(2~{S})-2-(6-azaniumylhexanoylamino)-3-methyl-butanoyl]amino]-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-2-hydroxy-4-phenyl-butyl]-benzyl-ammonium
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]Cc3ccccc3)O)NC(=O)C(C(C)C)NC(=O)CCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCC(=O)N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)[NH2+]Cc1ccccc1)O)Cc1ccccc1)C(C)C
InChI	1/C41H58N6O5/c1-28(2)35(39(50)44-27-32-21-13-7-14-22-32)47-41(52)37(43-26-31-19-11-6-12-20-31)38(49)33(25-30-17-9-5-10-18-30)45-40(51)36(29(3)4)46-34(48)23-15-8-16-24-42/h5-7,9-14,17-22,28-29,33,35-38,43,49H,8,15-16,23-27,42H2,1-4H3,(H,44,50)(H,45,51)(H,46,48)(H,47,52)/p+2/fC41H60N6O5/h42-47H/q+2
InChI_3D	1S/C41H58N6O5/c1-28(2)35(39(50)44-27-32-21-13-7-14-22-32)47-41(52)37(43-26-31-19-11-6-12-20-31)38(49)33(25-30-17-9-5-10-18-30)45-40(51)36(29(3)4)46-34(48)23-15-8-16-24-42/h5-7,9-14,17-22,28-29,33,35-38,43,49H,8,15-16,23-27,42H2,1-4H3,(H,44,50)(H,45,51)(H,46,48)(H,47,52)/p+2/t33-,35-,36-,37+,38+/m0/s1
AuxInfo	1/1/N:23,24,25,26,1,3,2,32,4,5,8,9,6,7,31,33,10,11,14,15,12,13,30,34,27,29,28,38,39,16,18,17,40,19,35,37,36,41,20,22,21,42,47,43,46,44,45,48,52,49,51,50/E:(1,2)(3,4)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;;;;s16;s17;s18;s19;s30;s31;s32;s33;s20;s21;s22;s23s24s35;s25s26s37;s27;s36s40;s34;s20s28;s19s37;s21s35;s22s40;s29s36;d19;d20;d21;d22;s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s42;s43;s44;s45;s46;s47;s52;s42;s47;/rC:;7.4887,5.9962,0;0,11.7708,0;-.8675,.4975,0;.8675,.4975,0;6.6241,5.4937,0;7.4916,6.9963,0;.8675,11.2733,0;-.8675,11.2733,0;-.8675,1.5027,0;.8675,1.5027,0;5.7535,5.9963,0;6.621,7.4989,0;.8675,10.2681,0;-.8675,10.2681,0;0,2.0104,0;5.7476,7.0014,0;0,9.7604,0;-3.366,6.3764,0;2.5,7.8764,0;1,6.0104,0;-1.5,4.8764,0;3.5,5.8764,0;2.5,4.8764,0;-3.5,3.8764,0;-4.5,4.8764,0;0,3.0104,0;4.2321,7.8764,0;0,8.0104,0;-3.366,7.3764,0;-3.366,8.3764,0;-3.366,9.3764,0;-3.366,10.3764,0;-3.366,11.3764,0;2.5,6.8764,0;0,6.0104,0;-2.5,4.8764,0;2.5,5.8764,0;-3.5,4.8764,0;0,4.0104,0;0,5.0104,0;-3.366,12.3764,0;3.366,8.3764,0;-2.5,5.8764,0;1.5,6.8764,0;-1,4.0104,0;0,7.0104,0;-4.2321,5.8764,0;1.634,8.3764,0;1.5,5.1444,0;-1,5.7425,0;1,5.0104,0;0,-.5,0;7.9217,5.7462,0;0,12.2708,0;-1.3001,.2469,0;1.3001,.2469,0;6.6248,4.9937,0;7.9249,7.2456,0;1.3001,11.5239,0;-1.3002,11.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3213,5.745,0;6.6225,7.9988,0;1.3012,10.0194,0;-1.3013,10.0194,0;3.5,6.3764,0;3.5,5.3764,0;4,5.8764,0;3,4.8764,0;2,4.8764,0;2.5,4.3764,0;-3,3.8764,0;-4,3.8764,0;-3.5,3.3764,0;-4.5,4.3764,0;-4.5,5.3764,0;-5,4.8764,0;-.5,3.0104,0;.5,3.0104,0;3.9821,7.4434,0;4.4821,8.3094,0;.5,8.0104,0;-.5,8.0104,0;-3.866,7.3764,0;-2.866,7.3764,0;-3.866,8.3764,0;-2.866,8.3764,0;-3.866,9.3764,0;-2.866,9.3764,0;-2.866,10.3764,0;-3.866,10.3764,0;-2.866,11.3764,0;-3.866,11.3764,0;3,6.8764,0;-.5,6.0104,0;-2.5,4.3764,0;2,5.8764,0;-3.5,5.3764,0;.5,4.0104,0;-.5,5.0104,0;-2.866,12.3764,0;-3.866,12.3764,0;3.366,8.8764,0;-2.067,6.1264,0;1.25,7.3094,0;-1.25,3.5774,0;.5,7.0104,0;1.25,4.5774,0;-3.366,12.8764,0;-.5,7.0104,0;
Duplicates	CHEMBL100944_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100944_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100944_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100944_p7.sdf