CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105584_p0 (5784)

Formula C₂₈H₃₅N₇O₄

MW 533.63

InChIKey DSRYOPYBUYZKDD-AORMYNDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.81

logP 3.4909

PSA 168.94

MR 150.982

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.24589

PM7_Total_Energy_ev -6394.89382

PM7_Electronic_Energy_ev -66087.23929

PM7_Dipole_Debye 7.64871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 513.4

PM7_COSMO_Volue_cubic_ang 652.51

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 3.181245213784301

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-(1,3-benzoxazole-2-carbonyl)-4-guanidino-butyl]-1-[(2~{R})-2-(methylamino)-3-phenyl-propanoyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)c3nc4ccccc4o3)CCCN=C(N)N)NC

Canonical_SMILES CN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2c(o1)cccc2)CCCN=C(N)N)Cc1ccccc1

InChI 1/C28H35N7O4/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,31H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/f/h33H,29-30H2

InChI_3D 1S/C28H35N7O4/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,31H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20-,21+,22-/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,5,24,18,6,7,8,25,19,9,26,20,23,10,11,27,28,21,12,14,15,13,16,17,32,33,35,30,34,29,31,36,37,38,39/E:(3,4)(9,10)(29,30)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;;;;;s18;s18;s15s19;;s10;;s24;s24;s14s25;s16s23;s11d13;d17s26;s16s20s21;s17;s17;s15s27;s22s28;d14;d15;d16;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;s32;s33;s33;s34;s35;/rC:10.1196,3.0575,0;10.1198,4.0575,0;9.2563,2.5527,0;;0,1.0058,0;9.248,4.5578,0;8.3845,3.053,0;.868,-.4978,0;.868,1.5138,0;8.3759,4.0581,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.0358,.5024,0;4.6696,2.8684,0;6.1435,4.1862,0;9.866,-.1313,0;2.8503,4.6806,0;2.8514,3.6791,0;3.8018,4.9882,0;3.8036,3.3684,0;6.6366,6.7855,0;7.5085,4.5558,0;7.2679,.3686,0;6.4018,.8685,0;8.1339,-.1314,0;5.5357,1.3685,0;6.6412,5.0535,0;2.6938,-.3125,0;9,-.6313,0;4.3935,4.1815,0;9.8659,.8687,0;10.732,-.6312,0;4.6697,1.8684,0;7.1389,5.9208,0;5.5358,-.3636,0;5.5356,3.3685,0;6.6458,3.3215,0;2.6938,1.3169,0;10.5533,2.8087,0;10.5525,4.3081,0;9.2584,2.0527,0;-.4327,-.2506,0;-.4337,1.2545,0;9.2481,5.0578,0;7.9529,2.8006,0;.8677,-.9978,0;.868,2.0138,0;2.3531,4.6282,0;2.7467,5.1697,0;2.7472,3.1901,0;2.3542,3.7312,0;3.5982,5.4448,0;4.2341,5.2393,0;3.5999,2.9117,0;6.2042,6.5344,0;7.0689,7.0367,0;6.3854,7.2179,0;7.7574,4.9895,0;7.2597,4.1221,0;7.0179,-.0645,0;7.5178,.8016,0;6.6518,1.3015,0;6.1518,.4355,0;7.8839,-.5644,0;8.3839,.3016,0;5.7857,1.8015,0;6.2075,5.3024,0;9.4329,1.1187,0;10.2989,1.1187,0;11.165,-.3812,0;10.732,-1.1312,0;4.2367,1.6184,0;7.6389,5.9222,0;

Duplicates CHEMBL105584_p0;CHEMBL175735_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105584_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105584_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105584_p0.sdf

Formula	C₂₈H₃₅N₇O₄
MW	533.63
InChIKey	DSRYOPYBUYZKDD-AORMYNDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.81
logP	3.4909
PSA	168.94
MR	150.982
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.24589
PM7_Total_Energy_ev	-6394.89382
PM7_Electronic_Energy_ev	-66087.23929
PM7_Dipole_Debye	7.64871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	513.4
PM7_COSMO_Volue_cubic_ang	652.51
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	3.181245213784301
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-(1,3-benzoxazole-2-carbonyl)-4-guanidino-butyl]-1-[(2~{R})-2-(methylamino)-3-phenyl-propanoyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)c3nc4ccccc4o3)CCCN=C(N)N)NC
Canonical_SMILES	CN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2c(o1)cccc2)CCCN=C(N)N)Cc1ccccc1
InChI	1/C28H35N7O4/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,31H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/f/h33H,29-30H2
InChI_3D	1S/C28H35N7O4/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,31H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20-,21+,22-/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,5,24,18,6,7,8,25,19,9,26,20,23,10,11,27,28,21,12,14,15,13,16,17,32,33,35,30,34,29,31,36,37,38,39/E:(3,4)(9,10)(29,30)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;;;;;s18;s18;s15s19;;s10;;s24;s24;s14s25;s16s23;s11d13;d17s26;s16s20s21;s17;s17;s15s27;s22s28;d14;d15;d16;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s32;s32;s33;s33;s34;s35;/rC:10.1196,3.0575,0;10.1198,4.0575,0;9.2563,2.5527,0;;0,1.0058,0;9.248,4.5578,0;8.3845,3.053,0;.868,-.4978,0;.868,1.5138,0;8.3759,4.0581,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.0358,.5024,0;4.6696,2.8684,0;6.1435,4.1862,0;9.866,-.1313,0;2.8503,4.6806,0;2.8514,3.6791,0;3.8018,4.9882,0;3.8036,3.3684,0;6.6366,6.7855,0;7.5085,4.5558,0;7.2679,.3686,0;6.4018,.8685,0;8.1339,-.1314,0;5.5357,1.3685,0;6.6412,5.0535,0;2.6938,-.3125,0;9,-.6313,0;4.3935,4.1815,0;9.8659,.8687,0;10.732,-.6312,0;4.6697,1.8684,0;7.1389,5.9208,0;5.5358,-.3636,0;5.5356,3.3685,0;6.6458,3.3215,0;2.6938,1.3169,0;10.5533,2.8087,0;10.5525,4.3081,0;9.2584,2.0527,0;-.4327,-.2506,0;-.4337,1.2545,0;9.2481,5.0578,0;7.9529,2.8006,0;.8677,-.9978,0;.868,2.0138,0;2.3531,4.6282,0;2.7467,5.1697,0;2.7472,3.1901,0;2.3542,3.7312,0;3.5982,5.4448,0;4.2341,5.2393,0;3.5999,2.9117,0;6.2042,6.5344,0;7.0689,7.0367,0;6.3854,7.2179,0;7.7574,4.9895,0;7.2597,4.1221,0;7.0179,-.0645,0;7.5178,.8016,0;6.6518,1.3015,0;6.1518,.4355,0;7.8839,-.5644,0;8.3839,.3016,0;5.7857,1.8015,0;6.2075,5.3024,0;9.4329,1.1187,0;10.2989,1.1187,0;11.165,-.3812,0;10.732,-1.1312,0;4.2367,1.6184,0;7.6389,5.9222,0;
Duplicates	CHEMBL105584_p0;CHEMBL175735_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105584_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105584_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105584_p0.sdf