CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105819_s0_p0_t1 (6061)

Formula C₂₇H₃₈N₇O₆

MW 556.64

InChIKey MZFNXDNNMBIFKH-APVXNNICNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.33

logP 3.6807

PSA 220.45

MR 152.339

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.24122

PM7_Total_Energy_ev -6896.86768

PM7_Electronic_Energy_ev -75275.04934

PM7_Dipole_Debye 19.30255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.569

PM7_LUMO_Energy_ev -3.396

PM7_COSMO_Area_square_ang 470.6

PM7_COSMO_Volue_cubic_ang 687.25

PM7_Electron_Affinity_ev 3.396

PM7_Ionization_Energy_ev 11.569

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -7.4825

PM7_Electronigativity_ev 7.4825

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 6.850337238468127

OPENEYE_Name diaminomethylene-[4-[[(1~{S})-2-[[(1~{S},2~{S})-2-hydroxy-1-[[(1~{R})-1-phenylethyl]carbamoyl]propyl]-methyl-amino]-1-[(4-nitrophenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butyl]ammonium

SMILES c1ccc(cc1)C(C)NC(=O)C(C(C)O)N(C(=O)C(Cc2ccc(cc2)N(=O)=O)NC(=O)CCC[NH+]=C(N)N)C

Canonical_SMILES O=C(N[C@H](C(=O)N([C@H](C(=O)N[C@@H](c1ccccc1)C)[C@@H](O)C)C)Cc1ccc(cc1)N(=O)=O)CCC[NH]=C(N)N

InChI 1/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H,31,37)(H,32,36)(H4,28,29,30)/p+1/fC27H38N7O6/h30-32H,28-29H2/q+1

InChI_3D 1S/C27H38N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,30,35H,7,10,15-16,28-29H2,1-3H3,(H,31,37)(H,32,36)/t17-,18+,22+,24+/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,3,22,4,5,21,6,7,8,9,23,20,24,27,10,11,12,26,13,25,14,15,16,28,29,34,30,31,33,32,40,35,36,37,38,39/E:(5,6)(8,9)(11,12)(13,14)(28,29)(39,40)/F:m/E:m/CRV:34.5/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;;;s10;s13;s21;s22;s11s17;s14;s15s20;s18s25;s16;s16;s14s24;s13s26;s12;s15s19s25;d16s23;d13;d14;d15;d32;d32;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s31;s34;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,9.6239,0;4.2335,9.6239,0;2.4985,10.6291,0;4.2335,10.6291,0;3.366,9.1264,0;0,2.0104,0;3.366,11.1368,0;4.866,6.2604,0;1.5,4.6264,0;3.366,6.1264,0;9.366,5.3944,0;-1,3.7604,0;2.5,2.6264,0;1.634,6.1264,0;3.366,8.1264,0;5.866,6.2604,0;6.866,6.2604,0;7.866,6.2604,0;0,3.7604,0;2.5,4.6264,0;3.366,7.1264,0;2.5,3.6264,0;10.366,5.3944,0;8.866,4.5284,0;1,3.7604,0;4.366,7.1264,0;3.366,12.1368,0;2.5,5.6264,0;8.866,6.2604,0;4.366,5.3944,0;1,5.4925,0;4.232,5.6264,0;2.5,12.6368,0;4.232,12.6368,0;3.5,3.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0659,9.3733,0;4.6662,9.3733,0;2.0648,10.8778,0;4.6673,10.8778,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;2,2.6264,0;3,2.6264,0;2.5,2.1264,0;1.884,6.5594,0;1.384,5.6934,0;1.201,6.3764,0;3.866,8.1264,0;2.866,8.1264,0;5.866,6.7604,0;5.866,5.7604,0;6.866,6.7604,0;6.866,5.7604,0;7.866,6.7604,0;7.866,5.7604,0;0,4.2604,0;3,4.6264,0;2.866,7.1264,0;2,3.6264,0;10.616,5.8274,0;10.616,4.9614,0;9.116,4.0953,0;8.366,4.5284,0;1.25,3.3274,0;4.616,7.5594,0;9.116,6.6934,0;3.75,3.1934,0;

Duplicates CHEMBL105819_s0_p0_t1;CHEMBL105819_s0_p7_t0;CHEMBL105819_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105819_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105819_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105819_s0_p0_t1.sdf

Formula	C₂₇H₃₈N₇O₆
MW	556.64
InChIKey	MZFNXDNNMBIFKH-APVXNNICNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.33
logP	3.6807
PSA	220.45
MR	152.339
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.24122
PM7_Total_Energy_ev	-6896.86768
PM7_Electronic_Energy_ev	-75275.04934
PM7_Dipole_Debye	19.30255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.569
PM7_LUMO_Energy_ev	-3.396
PM7_COSMO_Area_square_ang	470.6
PM7_COSMO_Volue_cubic_ang	687.25
PM7_Electron_Affinity_ev	3.396
PM7_Ionization_Energy_ev	11.569
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-7.4825
PM7_Electronigativity_ev	7.4825
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	6.850337238468127
OPENEYE_Name	diaminomethylene-[4-[[(1~{S})-2-[[(1~{S},2~{S})-2-hydroxy-1-[[(1~{R})-1-phenylethyl]carbamoyl]propyl]-methyl-amino]-1-[(4-nitrophenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butyl]ammonium
SMILES	c1ccc(cc1)C(C)NC(=O)C(C(C)O)N(C(=O)C(Cc2ccc(cc2)N(=O)=O)NC(=O)CCC[NH+]=C(N)N)C
Canonical_SMILES	O=C(N[C@H](C(=O)N([C@H](C(=O)N[C@@H](c1ccccc1)C)[C@@H](O)C)C)Cc1ccc(cc1)N(=O)=O)CCC[NH]=C(N)N
InChI	1/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H,31,37)(H,32,36)(H4,28,29,30)/p+1/fC27H38N7O6/h30-32H,28-29H2/q+1
InChI_3D	1S/C27H38N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,30,35H,7,10,15-16,28-29H2,1-3H3,(H,31,37)(H,32,36)/t17-,18+,22+,24+/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,3,22,4,5,21,6,7,8,9,23,20,24,27,10,11,12,26,13,25,14,15,16,28,29,34,30,31,33,32,40,35,36,37,38,39/E:(5,6)(8,9)(11,12)(13,14)(28,29)(39,40)/F:m/E:m/CRV:34.5/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;;;s10;s13;s21;s22;s11s17;s14;s15s20;s18s25;s16;s16;s14s24;s13s26;s12;s15s19s25;d16s23;d13;d14;d15;d32;d32;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s31;s34;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,9.6239,0;4.2335,9.6239,0;2.4985,10.6291,0;4.2335,10.6291,0;3.366,9.1264,0;0,2.0104,0;3.366,11.1368,0;4.866,6.2604,0;1.5,4.6264,0;3.366,6.1264,0;9.366,5.3944,0;-1,3.7604,0;2.5,2.6264,0;1.634,6.1264,0;3.366,8.1264,0;5.866,6.2604,0;6.866,6.2604,0;7.866,6.2604,0;0,3.7604,0;2.5,4.6264,0;3.366,7.1264,0;2.5,3.6264,0;10.366,5.3944,0;8.866,4.5284,0;1,3.7604,0;4.366,7.1264,0;3.366,12.1368,0;2.5,5.6264,0;8.866,6.2604,0;4.366,5.3944,0;1,5.4925,0;4.232,5.6264,0;2.5,12.6368,0;4.232,12.6368,0;3.5,3.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0659,9.3733,0;4.6662,9.3733,0;2.0648,10.8778,0;4.6673,10.8778,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;2,2.6264,0;3,2.6264,0;2.5,2.1264,0;1.884,6.5594,0;1.384,5.6934,0;1.201,6.3764,0;3.866,8.1264,0;2.866,8.1264,0;5.866,6.7604,0;5.866,5.7604,0;6.866,6.7604,0;6.866,5.7604,0;7.866,6.7604,0;7.866,5.7604,0;0,4.2604,0;3,4.6264,0;2.866,7.1264,0;2,3.6264,0;10.616,5.8274,0;10.616,4.9614,0;9.116,4.0953,0;8.366,4.5284,0;1.25,3.3274,0;4.616,7.5594,0;9.116,6.6934,0;3.75,3.1934,0;
Duplicates	CHEMBL105819_s0_p0_t1;CHEMBL105819_s0_p7_t0;CHEMBL105819_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105819_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105819_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105819_s0_p0_t1.sdf