CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102589_p7 (2737)

Formula C₂₁H₃₂N₅O₃

MW 402.52

InChIKey VLBYXUBKMAZVDQ-QMINMVEJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 2.8521

PSA 142.37

MR 116.867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.93982

PM7_Total_Energy_ev -4822.87449

PM7_Electronic_Energy_ev -43367.30685

PM7_Dipole_Debye 22.48522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.444

PM7_LUMO_Energy_ev -4.1

PM7_COSMO_Area_square_ang 428.18

PM7_COSMO_Volue_cubic_ang 512.96

PM7_Electron_Affinity_ev 4.1

PM7_Ionization_Energy_ev 11.444

PM7_Energy_Gap_ev 7.344

PM7_Global_Hardness_ev 3.672

PM7_Global_Softness_ev 0.27233115468409586

PM7_Chemical_Potential_ev -7.772

PM7_Electronigativity_ev 7.772

PM7_Back_Donation_Energy_ev -0.918

PM7_Electrophilicity_ev 8.224943355119827

OPENEYE_Name diaminomethylene-[(4~{S})-5-oxo-4-[[(2~{S})-1-[(2~{R})-2-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]pentyl]ammonium

SMILES c1ccc(cc1)C(C(=O)N2CCCC2C(=O)NC(C=O)CCC[NH+]=C(N)N)CC

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)CC)CCC[NH]=C(N)N

InChI 1/C21H31N5O3/c1-2-17(15-8-4-3-5-9-15)20(29)26-13-7-11-18(26)19(28)25-16(14-27)10-6-12-24-21(22)23/h3-5,8-9,14,16-18H,2,6-7,10-13H2,1H3,(H,25,28)(H4,22,23,24)/p+1/fC21H32N5O3/h24-25H,22-23H2/q+1

InChI_3D 1S/C21H32N5O3/c1-2-17(15-8-4-3-5-9-15)20(29)26-13-7-11-18(26)19(28)25-16(14-27)10-6-12-24-21(22)23/h3-5,8-9,14,16-18,24H,2,6-7,10-13,22-23H2,1H3,(H,25,28)/t16-,17+,18-/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,17,11,4,5,18,12,19,13,7,6,21,20,14,8,9,10,24,25,22,26,23,27,28,29/E:(4,5)(8,9)(22,23)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s8s12;;s15;;s17;s17;s6s9s16;s7s18;d10s19;s9s13s14;s10;s10;s8s21;d7;d8;d9;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s24;s25;s25;s26;s22;/rC:-3.6281,5.6665,0;-2.7643,6.1703,0;-3.6295,4.6665,0;-1.893,5.6691,0;-2.7582,4.1652,0;-1.8855,4.664,0;3.8124,.0831,0;1.8142,1.8173,0;.4981,3.2926,0;6.7806,3.946,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.6287,5.5249,0;.13,4.6581,0;5.0464,1.9478,0;4.1799,1.4487,0;5.913,2.4469,0;-.3687,3.7913,0;3.3133,.9497,0;6.7795,2.946,0;.5008,1.5426,0;7.6471,4.4451,0;5.9151,4.4469,0;2.8142,1.8162,0;4.8124,.082,0;1.3151,2.6838,0;1.3634,3.7939,0;-4.0615,5.9158,0;-2.7658,6.6703,0;-4.0625,4.4164,0;-1.4611,5.921,0;-2.7589,3.6652,0;3.5619,-.3496,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.0621,5.2755,0;.1953,5.7742,0;.878,5.9582,0;.5634,4.4087,0;-.3034,4.9074,0;5.296,1.5145,0;4.7969,2.3811,0;4.4294,1.0155,0;3.9303,1.882,0;6.1625,2.0136,0;5.6634,2.8802,0;-.618,3.3579,0;2.88,.7001,0;8.0799,4.1946,0;7.6477,4.9451,0;5.9156,4.9469,0;5.4818,4.1974,0;3.0647,2.249,0;7.2123,2.6955,0;

Duplicates CHEMBL102589_p7;CHEMBL327113_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102589_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102589_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102589_p7.sdf

Formula	C₂₁H₃₂N₅O₃
MW	402.52
InChIKey	VLBYXUBKMAZVDQ-QMINMVEJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	2.8521
PSA	142.37
MR	116.867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.93982
PM7_Total_Energy_ev	-4822.87449
PM7_Electronic_Energy_ev	-43367.30685
PM7_Dipole_Debye	22.48522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.444
PM7_LUMO_Energy_ev	-4.1
PM7_COSMO_Area_square_ang	428.18
PM7_COSMO_Volue_cubic_ang	512.96
PM7_Electron_Affinity_ev	4.1
PM7_Ionization_Energy_ev	11.444
PM7_Energy_Gap_ev	7.344
PM7_Global_Hardness_ev	3.672
PM7_Global_Softness_ev	0.27233115468409586
PM7_Chemical_Potential_ev	-7.772
PM7_Electronigativity_ev	7.772
PM7_Back_Donation_Energy_ev	-0.918
PM7_Electrophilicity_ev	8.224943355119827
OPENEYE_Name	diaminomethylene-[(4~{S})-5-oxo-4-[[(2~{S})-1-[(2~{R})-2-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]pentyl]ammonium
SMILES	c1ccc(cc1)C(C(=O)N2CCCC2C(=O)NC(C=O)CCC[NH+]=C(N)N)CC
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)CC)CCC[NH]=C(N)N
InChI	1/C21H31N5O3/c1-2-17(15-8-4-3-5-9-15)20(29)26-13-7-11-18(26)19(28)25-16(14-27)10-6-12-24-21(22)23/h3-5,8-9,14,16-18H,2,6-7,10-13H2,1H3,(H,25,28)(H4,22,23,24)/p+1/fC21H32N5O3/h24-25H,22-23H2/q+1
InChI_3D	1S/C21H32N5O3/c1-2-17(15-8-4-3-5-9-15)20(29)26-13-7-11-18(26)19(28)25-16(14-27)10-6-12-24-21(22)23/h3-5,8-9,14,16-18,24H,2,6-7,10-13,22-23H2,1H3,(H,25,28)/t16-,17+,18-/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,17,11,4,5,18,12,19,13,7,6,21,20,14,8,9,10,24,25,22,26,23,27,28,29/E:(4,5)(8,9)(22,23)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s8s12;;s15;;s17;s17;s6s9s16;s7s18;d10s19;s9s13s14;s10;s10;s8s21;d7;d8;d9;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s24;s25;s25;s26;s22;/rC:-3.6281,5.6665,0;-2.7643,6.1703,0;-3.6295,4.6665,0;-1.893,5.6691,0;-2.7582,4.1652,0;-1.8855,4.664,0;3.8124,.0831,0;1.8142,1.8173,0;.4981,3.2926,0;6.7806,3.946,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.6287,5.5249,0;.13,4.6581,0;5.0464,1.9478,0;4.1799,1.4487,0;5.913,2.4469,0;-.3687,3.7913,0;3.3133,.9497,0;6.7795,2.946,0;.5008,1.5426,0;7.6471,4.4451,0;5.9151,4.4469,0;2.8142,1.8162,0;4.8124,.082,0;1.3151,2.6838,0;1.3634,3.7939,0;-4.0615,5.9158,0;-2.7658,6.6703,0;-4.0625,4.4164,0;-1.4611,5.921,0;-2.7589,3.6652,0;3.5619,-.3496,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.0621,5.2755,0;.1953,5.7742,0;.878,5.9582,0;.5634,4.4087,0;-.3034,4.9074,0;5.296,1.5145,0;4.7969,2.3811,0;4.4294,1.0155,0;3.9303,1.882,0;6.1625,2.0136,0;5.6634,2.8802,0;-.618,3.3579,0;2.88,.7001,0;8.0799,4.1946,0;7.6477,4.9451,0;5.9156,4.9469,0;5.4818,4.1974,0;3.0647,2.249,0;7.2123,2.6955,0;
Duplicates	CHEMBL102589_p7;CHEMBL327113_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102589_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102589_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102589_p7.sdf