CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102849_s0_p0 (2957)

Formula C₂₁H₃₇N₅O₃

MW 407.56

InChIKey LJJOQFAFSFYFPR-OWNIJVAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 3.1947

PSA 128.38

MR 118.145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.07352

PM7_Total_Energy_ev -4896.84856

PM7_Electronic_Energy_ev -45448.50848

PM7_Dipole_Debye 7.70652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev 0.497

PM7_COSMO_Area_square_ang 430.94

PM7_COSMO_Volue_cubic_ang 540.51

PM7_Electron_Affinity_ev -0.497

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 9.356

PM7_Global_Hardness_ev 4.678

PM7_Global_Softness_ev 0.21376656690893545

PM7_Chemical_Potential_ev -4.181

PM7_Electronigativity_ev 4.181

PM7_Back_Donation_Energy_ev -1.1695

PM7_Electrophilicity_ev 1.8684011329628045

OPENEYE_Name (2~{R})-1-(4-cyclohexylbutanoyl)-~{N}-[(1~{R})-1-formyl-4-guanidino-butyl]pyrrolidine-2-carboxamide

SMILES C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)CCCC2CCCCC2

Canonical_SMILES O=C[C@H](NC(=O)[C@H]1CCCN1C(=O)CCCC1CCCCC1)CCCNC(=N)N

InChI 1/C21H37N5O3/c22-21(23)24-13-5-10-17(15-27)25-20(29)18-11-6-14-26(18)19(28)12-4-9-16-7-2-1-3-8-16/h15-18H,1-14H2,(H,25,29)(H4,22,23,24)/f/h22,24-25H,23H2

InChI_3D 1S/C21H37N5O3/c22-21(23)24-13-5-10-17(15-27)25-20(29)18-11-6-14-26(18)19(28)12-4-9-16-7-2-1-3-8-16/h15-18H,1-14H2,(H,25,29)(H4,22,23,24)/t17-,18-/m1/s1

AuxInfo 1/1/N:5,6,7,17,18,8,10,11,16,19,9,15,20,12,1,14,21,13,3,2,4,22,24,26,25,23,27,29,28/E:(2,3)(7,8)(22,23)/F:m/E:(2,3)(7,8)/rA:66cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s8;s6;s7;s8;s2s9;s10s11;s3;s14;s15s16;;s18;s18;s1s19;w4;s3s12s13;s4;s2s21;s4s20;d1;d2;d3;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s25;s26;/rC:5.5465,.007,0;2.9108,.2372,0;.4993,2.5426,0;5.6806,4.8767,0;-4.3047,6.8008,0;-3.3195,6.6295,0;-4.9501,6.0369,0;;1.0015,0,0;-2.9761,5.6848,0;-4.6067,5.0921,0;-.3065,.9518,0;1.3133,.9518,0;-3.618,4.9113,0;-.3675,3.0413,0;-2.1011,4.0386,0;-1.2343,3.54,0;5.4503,2.241,0;5.042,1.3281,0;5.8586,3.1538,0;4.6336,.4153,0;4.6859,4.7739,0;.5008,1.5426,0;6.0889,5.7895,0;3.7208,.8236,0;6.2669,4.0666,0;6.3565,.5933,0;3.0136,-.7575,0;1.3645,3.0439,0;5.5979,-.4904,0;-4.7374,7.0514,0;-4.134,7.2707,0;-3.3202,7.1295,0;-2.8271,6.7166,0;-5.3835,5.7875,0;-5.2706,6.4206,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.5435,5.9355,0;-2.6534,5.3029,0;-4.6089,4.5921,0;-5.0993,5.0065,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-3.7901,4.4419,0;-.6169,2.6079,0;-.1182,3.4747,0;-1.8518,4.472,0;-2.3504,3.6052,0;-1.4836,3.1066,0;-.985,3.9733,0;4.9939,2.4451,0;5.9067,2.0368,0;5.4984,1.124,0;4.5855,1.5323,0;5.4022,3.358,0;6.315,2.9496,0;4.4295,-.0411,0;4.4817,4.3175,0;5.7957,6.1945,0;6.5862,5.8409,0;3.6694,1.321,0;6.7643,4.118,0;

Duplicates CHEMBL102849_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102849_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102849_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102849_s0_p0.sdf

Formula	C₂₁H₃₇N₅O₃
MW	407.56
InChIKey	LJJOQFAFSFYFPR-OWNIJVAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	3.1947
PSA	128.38
MR	118.145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.07352
PM7_Total_Energy_ev	-4896.84856
PM7_Electronic_Energy_ev	-45448.50848
PM7_Dipole_Debye	7.70652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	0.497
PM7_COSMO_Area_square_ang	430.94
PM7_COSMO_Volue_cubic_ang	540.51
PM7_Electron_Affinity_ev	-0.497
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	9.356
PM7_Global_Hardness_ev	4.678
PM7_Global_Softness_ev	0.21376656690893545
PM7_Chemical_Potential_ev	-4.181
PM7_Electronigativity_ev	4.181
PM7_Back_Donation_Energy_ev	-1.1695
PM7_Electrophilicity_ev	1.8684011329628045
OPENEYE_Name	(2~{R})-1-(4-cyclohexylbutanoyl)-~{N}-[(1~{R})-1-formyl-4-guanidino-butyl]pyrrolidine-2-carboxamide
SMILES	C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)CCCC2CCCCC2
Canonical_SMILES	O=C[C@H](NC(=O)[C@H]1CCCN1C(=O)CCCC1CCCCC1)CCCNC(=N)N
InChI	1/C21H37N5O3/c22-21(23)24-13-5-10-17(15-27)25-20(29)18-11-6-14-26(18)19(28)12-4-9-16-7-2-1-3-8-16/h15-18H,1-14H2,(H,25,29)(H4,22,23,24)/f/h22,24-25H,23H2
InChI_3D	1S/C21H37N5O3/c22-21(23)24-13-5-10-17(15-27)25-20(29)18-11-6-14-26(18)19(28)12-4-9-16-7-2-1-3-8-16/h15-18H,1-14H2,(H,25,29)(H4,22,23,24)/t17-,18-/m1/s1
AuxInfo	1/1/N:5,6,7,17,18,8,10,11,16,19,9,15,20,12,1,14,21,13,3,2,4,22,24,26,25,23,27,29,28/E:(2,3)(7,8)(22,23)/F:m/E:(2,3)(7,8)/rA:66cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s8;s6;s7;s8;s2s9;s10s11;s3;s14;s15s16;;s18;s18;s1s19;w4;s3s12s13;s4;s2s21;s4s20;d1;d2;d3;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s25;s26;/rC:5.5465,.007,0;2.9108,.2372,0;.4993,2.5426,0;5.6806,4.8767,0;-4.3047,6.8008,0;-3.3195,6.6295,0;-4.9501,6.0369,0;;1.0015,0,0;-2.9761,5.6848,0;-4.6067,5.0921,0;-.3065,.9518,0;1.3133,.9518,0;-3.618,4.9113,0;-.3675,3.0413,0;-2.1011,4.0386,0;-1.2343,3.54,0;5.4503,2.241,0;5.042,1.3281,0;5.8586,3.1538,0;4.6336,.4153,0;4.6859,4.7739,0;.5008,1.5426,0;6.0889,5.7895,0;3.7208,.8236,0;6.2669,4.0666,0;6.3565,.5933,0;3.0136,-.7575,0;1.3645,3.0439,0;5.5979,-.4904,0;-4.7374,7.0514,0;-4.134,7.2707,0;-3.3202,7.1295,0;-2.8271,6.7166,0;-5.3835,5.7875,0;-5.2706,6.4206,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.5435,5.9355,0;-2.6534,5.3029,0;-4.6089,4.5921,0;-5.0993,5.0065,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-3.7901,4.4419,0;-.6169,2.6079,0;-.1182,3.4747,0;-1.8518,4.472,0;-2.3504,3.6052,0;-1.4836,3.1066,0;-.985,3.9733,0;4.9939,2.4451,0;5.9067,2.0368,0;5.4984,1.124,0;4.5855,1.5323,0;5.4022,3.358,0;6.315,2.9496,0;4.4295,-.0411,0;4.4817,4.3175,0;5.7957,6.1945,0;6.5862,5.8409,0;3.6694,1.321,0;6.7643,4.118,0;
Duplicates	CHEMBL102849_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102849_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102849_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102849_s0_p0.sdf