CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110631_p7 (11498)

Formula C₂₃H₄₁N₆O₇

MW 513.61

InChIKey OAJHMSKNDLLWQJ-VGOGLIFINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 77

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 13

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.19

logP 2.7581

PSA 207

MR 132.72

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.10122

PM7_Total_Energy_ev -6558.11848

PM7_Electronic_Energy_ev -68630.33649

PM7_Dipole_Debye 13.97437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.187

PM7_LUMO_Energy_ev -3.343

PM7_COSMO_Area_square_ang 485.25

PM7_COSMO_Volue_cubic_ang 648.17

PM7_Electron_Affinity_ev 3.343

PM7_Ionization_Energy_ev 12.187

PM7_Energy_Gap_ev 8.844

PM7_Global_Hardness_ev 4.422

PM7_Global_Softness_ev 0.2261420171867933

PM7_Chemical_Potential_ev -7.765

PM7_Electronigativity_ev 7.765

PM7_Back_Donation_Energy_ev -1.1055

PM7_Electrophilicity_ev 6.817641904115785

OPENEYE_Name [(4~{S})-4-[[(1~{R},2~{R})-2-[(~{tert}-butoxycarbonylamino)-(2-ethoxy-2-oxo-ethyl)carbamoyl]cyclohexanecarbonyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium

SMILES C(=O)C(CCC[NH+]=C(N)N)NC(=O)C1CCCCC1C(=O)N(CC(=O)OCC)NC(=O)OC(C)(C)C

Canonical_SMILES CCOC(=O)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCC[NH]=C(N)N)C=O)NC(=O)OC(C)(C)C

InChI 1/C23H40N6O7/c1-5-35-18(31)13-29(28-22(34)36-23(2,3)4)20(33)17-11-7-6-10-16(17)19(32)27-15(14-30)9-8-12-26-21(24)25/h14-17H,5-13H2,1-4H3,(H,27,32)(H,28,34)(H4,24,25,26)/p+1/fC23H41N6O7/h26-28H,24-25H2/q+1

InChI_3D 1S/C23H41N6O7/c1-5-35-18(31)13-29(28-22(34)36-23(2,3)4)20(33)17-11-7-6-10-16(17)19(32)27-15(14-30)9-8-12-26-21(24)25/h14-17,26H,5-13,24-25H2,1-4H3,(H,27,32)(H,28,34)/t15-,16+,17+/m0/s1

AuxInfo 1/1/N:13,14,15,16,21,7,8,18,19,9,10,20,17,1,22,11,12,4,2,3,5,6,23,25,26,24,27,28,29,30,33,31,32,34,35,36/E:(2,3,4)(24,25)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s2s9;s3s10s11;;;;;s4;;s18;s18;s13;s1s19;s14s15s16;d5s20;s5;s5;s2s22;s6;s3s17s28;d1;d2;d3;d4;d6;s4s21;s6s23;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s25;s26;s26;s27;s28;s24;/rC:3.1494,5.1912,0;1.4725,3.1448,0;-1.1275,3.3488,0;-2.7923,1.2925,0;6.7268,1.8846,0;-2.4161,4.8783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.4571,-.7639,0;-.7513,6.9346,0;-2.0318,6.3344,0;-.1511,5.6541,0;-2.4521,2.2328,0;4.6804,3.5615,0;3.742,3.9072,0;5.6187,3.2158,0;-4.117,.1765,0;2.8037,4.2529,0;-1.0915,5.9943,0;6.5571,2.8701,0;7.6652,1.5389,0;5.9583,1.2448,0;2.458,3.3146,0;-2.7563,3.938,0;-2.112,3.1732,0;4.1349,5.361,0;.8327,3.9134,0;-.7873,4.2891,0;-2.148,.5277,0;-3.0604,5.6431,0;-3.7768,1.1169,0;-1.4316,5.0539,0;2.8295,5.5755,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-4.9273,-.5938,0;-3.9869,-.9339,0;-4.6272,-1.234,0;-.2811,6.7645,0;-1.2215,7.1047,0;-.5812,7.4048,0;-2.2019,5.8643,0;-1.8617,6.8046,0;-2.502,6.5045,0;-.3212,5.1839,0;.019,6.1243,0;.3191,5.484,0;-2.9223,2.4029,0;-1.982,2.0627,0;4.5075,3.0923,0;4.8532,4.0307,0;3.9149,4.3764,0;3.5692,3.438,0;5.4459,2.7466,0;5.7916,3.6849,0;-3.6468,.0064,0;-4.5871,.3466,0;2.3345,4.4258,0;8.0495,1.8587,0;7.7501,1.0461,0;6.0431,.7521,0;5.4891,1.4177,0;2.7779,2.9303,0;-3.2485,3.8502,0;6.9413,3.1899,0;

Duplicates CHEMBL110631_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110631_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110631_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110631_p7.sdf

Formula	C₂₃H₄₁N₆O₇
MW	513.61
InChIKey	OAJHMSKNDLLWQJ-VGOGLIFINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	77
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	13
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.19
logP	2.7581
PSA	207
MR	132.72
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.10122
PM7_Total_Energy_ev	-6558.11848
PM7_Electronic_Energy_ev	-68630.33649
PM7_Dipole_Debye	13.97437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.187
PM7_LUMO_Energy_ev	-3.343
PM7_COSMO_Area_square_ang	485.25
PM7_COSMO_Volue_cubic_ang	648.17
PM7_Electron_Affinity_ev	3.343
PM7_Ionization_Energy_ev	12.187
PM7_Energy_Gap_ev	8.844
PM7_Global_Hardness_ev	4.422
PM7_Global_Softness_ev	0.2261420171867933
PM7_Chemical_Potential_ev	-7.765
PM7_Electronigativity_ev	7.765
PM7_Back_Donation_Energy_ev	-1.1055
PM7_Electrophilicity_ev	6.817641904115785
OPENEYE_Name	[(4~{S})-4-[[(1~{R},2~{R})-2-[(~{tert}-butoxycarbonylamino)-(2-ethoxy-2-oxo-ethyl)carbamoyl]cyclohexanecarbonyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	C(=O)C(CCC[NH+]=C(N)N)NC(=O)C1CCCCC1C(=O)N(CC(=O)OCC)NC(=O)OC(C)(C)C
Canonical_SMILES	CCOC(=O)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCC[NH]=C(N)N)C=O)NC(=O)OC(C)(C)C
InChI	1/C23H40N6O7/c1-5-35-18(31)13-29(28-22(34)36-23(2,3)4)20(33)17-11-7-6-10-16(17)19(32)27-15(14-30)9-8-12-26-21(24)25/h14-17H,5-13H2,1-4H3,(H,27,32)(H,28,34)(H4,24,25,26)/p+1/fC23H41N6O7/h26-28H,24-25H2/q+1
InChI_3D	1S/C23H41N6O7/c1-5-35-18(31)13-29(28-22(34)36-23(2,3)4)20(33)17-11-7-6-10-16(17)19(32)27-15(14-30)9-8-12-26-21(24)25/h14-17,26H,5-13,24-25H2,1-4H3,(H,27,32)(H,28,34)/t15-,16+,17+/m0/s1
AuxInfo	1/1/N:13,14,15,16,21,7,8,18,19,9,10,20,17,1,22,11,12,4,2,3,5,6,23,25,26,24,27,28,29,30,33,31,32,34,35,36/E:(2,3,4)(24,25)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s2s9;s3s10s11;;;;;s4;;s18;s18;s13;s1s19;s14s15s16;d5s20;s5;s5;s2s22;s6;s3s17s28;d1;d2;d3;d4;d6;s4s21;s6s23;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s25;s26;s26;s27;s28;s24;/rC:3.1494,5.1912,0;1.4725,3.1448,0;-1.1275,3.3488,0;-2.7923,1.2925,0;6.7268,1.8846,0;-2.4161,4.8783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.4571,-.7639,0;-.7513,6.9346,0;-2.0318,6.3344,0;-.1511,5.6541,0;-2.4521,2.2328,0;4.6804,3.5615,0;3.742,3.9072,0;5.6187,3.2158,0;-4.117,.1765,0;2.8037,4.2529,0;-1.0915,5.9943,0;6.5571,2.8701,0;7.6652,1.5389,0;5.9583,1.2448,0;2.458,3.3146,0;-2.7563,3.938,0;-2.112,3.1732,0;4.1349,5.361,0;.8327,3.9134,0;-.7873,4.2891,0;-2.148,.5277,0;-3.0604,5.6431,0;-3.7768,1.1169,0;-1.4316,5.0539,0;2.8295,5.5755,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-4.9273,-.5938,0;-3.9869,-.9339,0;-4.6272,-1.234,0;-.2811,6.7645,0;-1.2215,7.1047,0;-.5812,7.4048,0;-2.2019,5.8643,0;-1.8617,6.8046,0;-2.502,6.5045,0;-.3212,5.1839,0;.019,6.1243,0;.3191,5.484,0;-2.9223,2.4029,0;-1.982,2.0627,0;4.5075,3.0923,0;4.8532,4.0307,0;3.9149,4.3764,0;3.5692,3.438,0;5.4459,2.7466,0;5.7916,3.6849,0;-3.6468,.0064,0;-4.5871,.3466,0;2.3345,4.4258,0;8.0495,1.8587,0;7.7501,1.0461,0;6.0431,.7521,0;5.4891,1.4177,0;2.7779,2.9303,0;-3.2485,3.8502,0;6.9413,3.1899,0;
Duplicates	CHEMBL110631_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110631_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110631_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110631_p7.sdf