CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102849_s0_p7 (2958)

Formula C₂₁H₃₈N₅O₃

MW 408.56

InChIKey LJJOQFAFSFYFPR-NCQXHJQHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 2

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 1.41

logP 3.4089

PSA 130.55

MR 119.108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.68588

PM7_Total_Energy_ev -4904.97213

PM7_Electronic_Energy_ev -45938.72715

PM7_Dipole_Debye 14.43449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.693

PM7_LUMO_Energy_ev -3.963

PM7_COSMO_Area_square_ang 435.59

PM7_COSMO_Volue_cubic_ang 542.89

PM7_Electron_Affinity_ev 3.963

PM7_Ionization_Energy_ev 11.693

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -7.828

PM7_Electronigativity_ev 7.828

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 7.927242432082794

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

SMILES C(=O)C(CCCNC(=[NH2+])N)NC(=O)C1CCCN1C(=O)CCCC2CCCCC2

Canonical_SMILES O=C[C@H](NC(=O)[C@H]1CCCN1C(=O)CCCC1CCCCC1)CCCNC(=[NH2])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)/p+1/fC21H38N5O3/h24-25H,22-23H2/q+1

InChI_3D 1S/C21H38N5O3/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/h15-18,24H,1-14,22-23H2,(H,25,29)/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:m/rA:67cCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s8;s6;s7;s8;s2s9;s10s11;s3;s14;s15s16;;s18;s18;s1s19;d4;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;s22;/rC:4.8618,.3132,0;2.2261,.5435,0;.4993,2.5426,0;4.9959,5.1829,0;-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;4.7657,2.5472,0;4.3573,1.6344,0;5.174,3.46,0;3.949,.7215,0;4.0012,5.0801,0;.5008,1.5426,0;5.4043,6.0957,0;3.0362,1.1299,0;5.5823,4.3729,0;5.6719,.8996,0;2.3289,-.4512,0;1.3645,3.0439,0;4.9132,-.1841,0;-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;4.3092,2.7514,0;5.2221,2.343,0;4.8138,1.4302,0;3.9009,1.8385,0;4.7176,3.6642,0;5.6304,3.2559,0;3.7448,.2651,0;3.708,5.4851,0;5.1111,6.5008,0;5.9016,6.1471,0;2.9848,1.6272,0;6.0797,4.4243,0;3.7971,4.6237,0;

Duplicates CHEMBL102849_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102849_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102849_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102849_s0_p7.sdf

Formula	C₂₁H₃₈N₅O₃
MW	408.56
InChIKey	LJJOQFAFSFYFPR-NCQXHJQHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	2
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	1.41
logP	3.4089
PSA	130.55
MR	119.108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.68588
PM7_Total_Energy_ev	-4904.97213
PM7_Electronic_Energy_ev	-45938.72715
PM7_Dipole_Debye	14.43449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.693
PM7_LUMO_Energy_ev	-3.963
PM7_COSMO_Area_square_ang	435.59
PM7_COSMO_Volue_cubic_ang	542.89
PM7_Electron_Affinity_ev	3.963
PM7_Ionization_Energy_ev	11.693
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-7.828
PM7_Electronigativity_ev	7.828
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	7.927242432082794
OPENEYE_Name	[amino-[[(4~{R})-4-[[(2~{R})-1-(4-cyclohexylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	C(=O)C(CCCNC(=[NH2+])N)NC(=O)C1CCCN1C(=O)CCCC2CCCCC2
Canonical_SMILES	O=C[C@H](NC(=O)[C@H]1CCCN1C(=O)CCCC1CCCCC1)CCCNC(=[NH2])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)/p+1/fC21H38N5O3/h24-25H,22-23H2/q+1
InChI_3D	1S/C21H38N5O3/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/h15-18,24H,1-14,22-23H2,(H,25,29)/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:m/rA:67cCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s8;s6;s7;s8;s2s9;s10s11;s3;s14;s15s16;;s18;s18;s1s19;d4;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;s22;/rC:4.8618,.3132,0;2.2261,.5435,0;.4993,2.5426,0;4.9959,5.1829,0;-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;4.7657,2.5472,0;4.3573,1.6344,0;5.174,3.46,0;3.949,.7215,0;4.0012,5.0801,0;.5008,1.5426,0;5.4043,6.0957,0;3.0362,1.1299,0;5.5823,4.3729,0;5.6719,.8996,0;2.3289,-.4512,0;1.3645,3.0439,0;4.9132,-.1841,0;-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;4.3092,2.7514,0;5.2221,2.343,0;4.8138,1.4302,0;3.9009,1.8385,0;4.7176,3.6642,0;5.6304,3.2559,0;3.7448,.2651,0;3.708,5.4851,0;5.1111,6.5008,0;5.9016,6.1471,0;2.9848,1.6272,0;6.0797,4.4243,0;3.7971,4.6237,0;
Duplicates	CHEMBL102849_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102849_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102849_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102849_s0_p7.sdf