CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110564_s0_p0_t1 (11424)

Formula C₁₈H₂₈N₇O₆

MW 438.46

InChIKey YHUDIIDXKHIBEX-QZWVBQIPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.65

logP 1.6467

PSA 243.23

MR 113.242

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.66213

PM7_Total_Energy_ev -5656.91206

PM7_Electronic_Energy_ev -49270.11746

PM7_Dipole_Debye 13.89175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.005

PM7_LUMO_Energy_ev -3.778

PM7_COSMO_Area_square_ang 422.15

PM7_COSMO_Volue_cubic_ang 522.22

PM7_Electron_Affinity_ev 3.778

PM7_Ionization_Energy_ev 12.005

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -7.8915

PM7_Electronigativity_ev 7.8915

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 7.56968180989425

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

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)N)C(C)O)NC(=O)CCC[NH+]=C(N)N)N(=O)=O

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

InChI 1/C18H27N7O6/c1-10(26)15(16(19)28)24-17(29)13(23-14(27)3-2-8-22-18(20)21)9-11-4-6-12(7-5-11)25(30)31/h4-7,10,13,15,26H,2-3,8-9H2,1H3,(H2,19,28)(H,23,27)(H,24,29)(H4,20,21,22)/p+1/fC18H28N7O6/h22-24H,19-21H2/q+1

InChI_3D 1S/C18H28N7O6/c1-10(26)15(16(19)28)24-17(29)13(23-14(27)3-2-8-22-18(20)21)9-11-4-6-12(7-5-11)25(30)31/h4-7,10,13,15,22,26H,2-3,8-9,20-21H2,1H3,(H2,19,28)(H,23,27)(H,24,29)/t10-,13-,15-/m0/s1

AuxInfo 1/1/N:11,14,13,1,2,3,4,15,12,18,5,6,17,7,16,8,9,10,19,20,21,25,22,23,24,31,26,27,28,29,30/E:(4,5)(6,7)(20,21)(30,31)/F:m/E:m/CRV:25.5/rA:59cCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;s7;s13;s14;s8;s9s12;s11s16;s8;s10;s10;s7s17;s9s16;s6;d10s15;d7;d8;d9;d24;d24;s18;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.5,-2.866,0;-2.5,-3.866,0;-1,-2,0;6,-2,0;-4.5,-2.866,0;0,-1,0;2.5,-2.866,0;3.5,-2.866,0;4.5,-2.866,0;-2.5,-2.866,0;0,-2,0;-3.5,-2.866,0;-1.634,-4.366,0;7,-2,0;5.5,-1.134,0;1,-2,0;-1.5,-2.866,0;0,3.0104,0;5.5,-2.866,0;1,-3.7321,0;-3.366,-4.366,0;-1.5,-1.134,0;-.866,3.5104,0;.866,3.5104,0;-3.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,-3.366,0;-4.5,-2.366,0;-5,-2.866,0;.5,-1,0;-.5,-1,0;2.5,-3.366,0;2.5,-2.366,0;3.5,-3.366,0;3.5,-2.366,0;4.5,-3.366,0;4.5,-2.366,0;-2.5,-2.366,0;0,-2.5,0;-3.5,-3.366,0;-1.201,-4.116,0;-1.634,-4.866,0;7.25,-2.433,0;7.25,-1.567,0;5.75,-.701,0;5,-1.134,0;1.25,-1.567,0;-1.25,-3.299,0;5.75,-3.299,0;-3.933,-1.616,0;

Duplicates CHEMBL110564_s0_p0_t1;CHEMBL110564_s0_p7_t0;CHEMBL110564_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110564_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110564_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110564_s0_p0_t1.sdf

Formula	C₁₈H₂₈N₇O₆
MW	438.46
InChIKey	YHUDIIDXKHIBEX-QZWVBQIPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.65
logP	1.6467
PSA	243.23
MR	113.242
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.66213
PM7_Total_Energy_ev	-5656.91206
PM7_Electronic_Energy_ev	-49270.11746
PM7_Dipole_Debye	13.89175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.005
PM7_LUMO_Energy_ev	-3.778
PM7_COSMO_Area_square_ang	422.15
PM7_COSMO_Volue_cubic_ang	522.22
PM7_Electron_Affinity_ev	3.778
PM7_Ionization_Energy_ev	12.005
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-7.8915
PM7_Electronigativity_ev	7.8915
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	7.56968180989425
OPENEYE_Name	[4-[[(1~{S})-2-[[(1~{S},2~{S})-1-carbamoyl-2-hydroxy-propyl]amino]-1-[(4-nitrophenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butyl]-(diaminomethylene)ammonium
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)N)C(C)O)NC(=O)CCC[NH+]=C(N)N)N(=O)=O
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)N)[C@@H](O)C)Cc1ccc(cc1)N(=O)=O)CCC[NH]=C(N)N
InChI	1/C18H27N7O6/c1-10(26)15(16(19)28)24-17(29)13(23-14(27)3-2-8-22-18(20)21)9-11-4-6-12(7-5-11)25(30)31/h4-7,10,13,15,26H,2-3,8-9H2,1H3,(H2,19,28)(H,23,27)(H,24,29)(H4,20,21,22)/p+1/fC18H28N7O6/h22-24H,19-21H2/q+1
InChI_3D	1S/C18H28N7O6/c1-10(26)15(16(19)28)24-17(29)13(23-14(27)3-2-8-22-18(20)21)9-11-4-6-12(7-5-11)25(30)31/h4-7,10,13,15,22,26H,2-3,8-9,20-21H2,1H3,(H2,19,28)(H,23,27)(H,24,29)/t10-,13-,15-/m0/s1
AuxInfo	1/1/N:11,14,13,1,2,3,4,15,12,18,5,6,17,7,16,8,9,10,19,20,21,25,22,23,24,31,26,27,28,29,30/E:(4,5)(6,7)(20,21)(30,31)/F:m/E:m/CRV:25.5/rA:59cCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;s7;s13;s14;s8;s9s12;s11s16;s8;s10;s10;s7s17;s9s16;s6;d10s15;d7;d8;d9;d24;d24;s18;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.5,-2.866,0;-2.5,-3.866,0;-1,-2,0;6,-2,0;-4.5,-2.866,0;0,-1,0;2.5,-2.866,0;3.5,-2.866,0;4.5,-2.866,0;-2.5,-2.866,0;0,-2,0;-3.5,-2.866,0;-1.634,-4.366,0;7,-2,0;5.5,-1.134,0;1,-2,0;-1.5,-2.866,0;0,3.0104,0;5.5,-2.866,0;1,-3.7321,0;-3.366,-4.366,0;-1.5,-1.134,0;-.866,3.5104,0;.866,3.5104,0;-3.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,-3.366,0;-4.5,-2.366,0;-5,-2.866,0;.5,-1,0;-.5,-1,0;2.5,-3.366,0;2.5,-2.366,0;3.5,-3.366,0;3.5,-2.366,0;4.5,-3.366,0;4.5,-2.366,0;-2.5,-2.366,0;0,-2.5,0;-3.5,-3.366,0;-1.201,-4.116,0;-1.634,-4.866,0;7.25,-2.433,0;7.25,-1.567,0;5.75,-.701,0;5,-1.134,0;1.25,-1.567,0;-1.25,-3.299,0;5.75,-3.299,0;-3.933,-1.616,0;
Duplicates	CHEMBL110564_s0_p0_t1;CHEMBL110564_s0_p7_t0;CHEMBL110564_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110564_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110564_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110564_s0_p0_t1.sdf