CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110631_p0 (11497)

Formula C₂₃H₄₀N₆O₇

MW 512.61

InChIKey OAJHMSKNDLLWQJ-PDZWBBTDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 76

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 13

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.19

logP 2.5439

PSA 195.51

MR 131.757

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.44681

PM7_Total_Energy_ev -6550.06506

PM7_Electronic_Energy_ev -66046.45408

PM7_Dipole_Debye 6.37194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 497.66

PM7_COSMO_Volue_cubic_ang 653.51

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 2.6216050835490705

OPENEYE_Name ethyl 2-[(~{tert}-butoxycarbonylamino)-[(1~{R},2~{R})-2-[[(1~{S})-1-formyl-4-guanidino-butyl]carbamoyl]cyclohexanecarbonyl]amino]acetate

SMILES C(=O)C(CCCN=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](CCCN=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)/f/h27-28H,24-25H2

InChI_3D 1S/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)/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:76cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.8901,4.4875,0;1.2132,2.441,0;-1.1275,3.3488,0;-2.7923,1.2925,0;6.4675,1.1808,0;-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;4.4211,2.8577,0;3.4828,3.2034,0;5.3594,2.512,0;-4.117,.1765,0;2.5444,3.5492,0;-1.0915,5.9943,0;6.2978,2.1663,0;5.699,.541,0;7.4059,.8351,0;2.1987,2.6108,0;-2.7563,3.938,0;-2.112,3.1732,0;3.8756,4.6573,0;.5734,3.2096,0;-.7873,4.2891,0;-2.148,.5277,0;-3.0604,5.6431,0;-3.7768,1.1169,0;-1.4316,5.0539,0;2.5702,4.8718,0;.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;4.2482,2.3886,0;4.5939,3.3269,0;3.6556,3.6726,0;3.3099,2.7343,0;5.5323,2.9812,0;5.1866,2.0428,0;-3.6468,.0064,0;-4.5871,.3466,0;2.0752,3.722,0;5.2298,.7139,0;5.7839,.0483,0;7.4908,.3424,0;7.7902,1.155,0;2.5186,2.2265,0;-3.2485,3.8502,0;

Duplicates CHEMBL110631_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110631_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110631_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110631_p0.sdf

Formula	C₂₃H₄₀N₆O₇
MW	512.61
InChIKey	OAJHMSKNDLLWQJ-PDZWBBTDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	76
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	13
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.19
logP	2.5439
PSA	195.51
MR	131.757
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.44681
PM7_Total_Energy_ev	-6550.06506
PM7_Electronic_Energy_ev	-66046.45408
PM7_Dipole_Debye	6.37194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	497.66
PM7_COSMO_Volue_cubic_ang	653.51
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	2.6216050835490705
OPENEYE_Name	ethyl 2-[(~{tert}-butoxycarbonylamino)-[(1~{R},2~{R})-2-[[(1~{S})-1-formyl-4-guanidino-butyl]carbamoyl]cyclohexanecarbonyl]amino]acetate
SMILES	C(=O)C(CCCN=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](CCCN=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)/f/h27-28H,24-25H2
InChI_3D	1S/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)/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:76cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.8901,4.4875,0;1.2132,2.441,0;-1.1275,3.3488,0;-2.7923,1.2925,0;6.4675,1.1808,0;-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;4.4211,2.8577,0;3.4828,3.2034,0;5.3594,2.512,0;-4.117,.1765,0;2.5444,3.5492,0;-1.0915,5.9943,0;6.2978,2.1663,0;5.699,.541,0;7.4059,.8351,0;2.1987,2.6108,0;-2.7563,3.938,0;-2.112,3.1732,0;3.8756,4.6573,0;.5734,3.2096,0;-.7873,4.2891,0;-2.148,.5277,0;-3.0604,5.6431,0;-3.7768,1.1169,0;-1.4316,5.0539,0;2.5702,4.8718,0;.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;4.2482,2.3886,0;4.5939,3.3269,0;3.6556,3.6726,0;3.3099,2.7343,0;5.5323,2.9812,0;5.1866,2.0428,0;-3.6468,.0064,0;-4.5871,.3466,0;2.0752,3.722,0;5.2298,.7139,0;5.7839,.0483,0;7.4908,.3424,0;7.7902,1.155,0;2.5186,2.2265,0;-3.2485,3.8502,0;
Duplicates	CHEMBL110631_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110631_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110631_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110631_p0.sdf