CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02628_p7 (2908)

Formula C₂₅H₃₉N₄O₃

MW 443.61

InChIKey JUJIMRZGUBTJRV-WUDQQUCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 2.0035

PSA 95.12

MR 130.679

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.53524

PM7_Total_Energy_ev -5223.46611

PM7_Electronic_Energy_ev -51374.22779

PM7_Dipole_Debye 26.5039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.841

PM7_LUMO_Energy_ev -3.772

PM7_COSMO_Area_square_ang 462.09

PM7_COSMO_Volue_cubic_ang 582.98

PM7_Electron_Affinity_ev 3.772

PM7_Ionization_Energy_ev 10.841

PM7_Energy_Gap_ev 7.069

PM7_Global_Hardness_ev 3.5345

PM7_Global_Softness_ev 0.2829254491441505

PM7_Chemical_Potential_ev -7.3065

PM7_Electronigativity_ev 7.3065

PM7_Back_Donation_Energy_ev -0.883625

PM7_Electrophilicity_ev 7.551979381807894

OPENEYE_Name [(1~{S})-2-[[(1~{S})-2,2-dimethyl-1-[(2~{S})-2-[[(1~{R})-tetralin-1-yl]carbamoyl]pyrrolidine-1-carbonyl]propyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium

SMILES c1ccc2c(c1)CCCC2NC(=O)C3CCCN3C(=O)C(C(C)(C)C)NC(=O)C(C)[NH2+]C

Canonical_SMILES C[NH2+][C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2c1cccc2)C

InChI 1/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/p+1/fC25H39N4O3/h26-28H/q+1

InChI_3D 1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/p+1/t16-,19+,20-,21+/m0/s1

AuxInfo 1/1/N:18,19,20,21,22,1,2,11,12,3,10,4,13,14,15,24,5,6,16,17,23,9,7,8,25,29,27,28,26,32,30,31/E:(2,3,4)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s10;;s11;s12;s12;s6s13;s7s14;;;;;;s8;s9s18;s19s20s21s23;s8s15s17;s7s16;s9s23;s22s24;d7;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s27;s28;s29;s29;/rC:6.3688,2.8823,0;5.4229,3.2236,0;6.5425,1.8969,0;4.6506,2.5796,0;5.7792,1.2483,0;4.8337,1.5909,0;2.1899,2.4664,0;.4993,2.5426,0;-.3702,4.7733,0;5.9543,.2637,0;5.1873,-.3855,0;;4.2418,-.0429,0;1.0015,0,0;-.3065,.9518,0;4.0633,.9489,0;1.3133,.9518,0;-.7383,6.1388,0;-2.1011,4.0386,0;-.7356,4.4067,0;-1.733,2.6732,0;1.8621,4.6428,0;-.3675,3.0413,0;.1285,5.6401,0;-1.2343,3.54,0;.5008,1.5426,0;3.1899,2.4653,0;.1312,3.9081,0;.9953,5.1414,0;1.6908,3.333,0;1.3645,3.0439,0;-1.3702,4.7718,0;6.7514,3.2042,0;5.3361,3.7161,0;7.0129,1.7274,0;4.1803,2.7494,0;6.2057,-.1685,0;6.4237,.4359,0;4.9383,-.8191,0;5.5714,-.7056,0;.0518,-.4973,0;-.4893,-.1031,0;3.7418,-.0443,0;4.156,-.5355,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;3.5937,.7773,0;1.7697,.7476,0;-.9876,5.7054,0;-.4889,6.5722,0;-1.1717,6.3881,0;-2.3504,3.6052,0;-1.8518,4.472,0;-2.5345,4.288,0;-1.169,4.6561,0;-.3022,4.1574,0;-.4863,4.8401,0;-2.1664,2.9225,0;-1.2996,2.4238,0;-1.9823,2.2398,0;2.1114,5.0762,0;1.6128,4.2094,0;2.2955,4.3934,0;-.6169,2.6079,0;.3778,6.0735,0;3.4404,2.8981,0;.6312,3.9088,0;.746,4.708,0;1.2446,5.5748,0;

Duplicates DB02628_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02628_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02628_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02628_p7.sdf

Formula	C₂₅H₃₉N₄O₃
MW	443.61
InChIKey	JUJIMRZGUBTJRV-WUDQQUCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	2.0035
PSA	95.12
MR	130.679
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.53524
PM7_Total_Energy_ev	-5223.46611
PM7_Electronic_Energy_ev	-51374.22779
PM7_Dipole_Debye	26.5039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.841
PM7_LUMO_Energy_ev	-3.772
PM7_COSMO_Area_square_ang	462.09
PM7_COSMO_Volue_cubic_ang	582.98
PM7_Electron_Affinity_ev	3.772
PM7_Ionization_Energy_ev	10.841
PM7_Energy_Gap_ev	7.069
PM7_Global_Hardness_ev	3.5345
PM7_Global_Softness_ev	0.2829254491441505
PM7_Chemical_Potential_ev	-7.3065
PM7_Electronigativity_ev	7.3065
PM7_Back_Donation_Energy_ev	-0.883625
PM7_Electrophilicity_ev	7.551979381807894
OPENEYE_Name	[(1~{S})-2-[[(1~{S})-2,2-dimethyl-1-[(2~{S})-2-[[(1~{R})-tetralin-1-yl]carbamoyl]pyrrolidine-1-carbonyl]propyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium
SMILES	c1ccc2c(c1)CCCC2NC(=O)C3CCCN3C(=O)C(C(C)(C)C)NC(=O)C(C)[NH2+]C
Canonical_SMILES	C[NH2+][C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2c1cccc2)C
InChI	1/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/p+1/fC25H39N4O3/h26-28H/q+1
InChI_3D	1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/p+1/t16-,19+,20-,21+/m0/s1
AuxInfo	1/1/N:18,19,20,21,22,1,2,11,12,3,10,4,13,14,15,24,5,6,16,17,23,9,7,8,25,29,27,28,26,32,30,31/E:(2,3,4)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s10;;s11;s12;s12;s6s13;s7s14;;;;;;s8;s9s18;s19s20s21s23;s8s15s17;s7s16;s9s23;s22s24;d7;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s27;s28;s29;s29;/rC:6.3688,2.8823,0;5.4229,3.2236,0;6.5425,1.8969,0;4.6506,2.5796,0;5.7792,1.2483,0;4.8337,1.5909,0;2.1899,2.4664,0;.4993,2.5426,0;-.3702,4.7733,0;5.9543,.2637,0;5.1873,-.3855,0;;4.2418,-.0429,0;1.0015,0,0;-.3065,.9518,0;4.0633,.9489,0;1.3133,.9518,0;-.7383,6.1388,0;-2.1011,4.0386,0;-.7356,4.4067,0;-1.733,2.6732,0;1.8621,4.6428,0;-.3675,3.0413,0;.1285,5.6401,0;-1.2343,3.54,0;.5008,1.5426,0;3.1899,2.4653,0;.1312,3.9081,0;.9953,5.1414,0;1.6908,3.333,0;1.3645,3.0439,0;-1.3702,4.7718,0;6.7514,3.2042,0;5.3361,3.7161,0;7.0129,1.7274,0;4.1803,2.7494,0;6.2057,-.1685,0;6.4237,.4359,0;4.9383,-.8191,0;5.5714,-.7056,0;.0518,-.4973,0;-.4893,-.1031,0;3.7418,-.0443,0;4.156,-.5355,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;3.5937,.7773,0;1.7697,.7476,0;-.9876,5.7054,0;-.4889,6.5722,0;-1.1717,6.3881,0;-2.3504,3.6052,0;-1.8518,4.472,0;-2.5345,4.288,0;-1.169,4.6561,0;-.3022,4.1574,0;-.4863,4.8401,0;-2.1664,2.9225,0;-1.2996,2.4238,0;-1.9823,2.2398,0;2.1114,5.0762,0;1.6128,4.2094,0;2.2955,4.3934,0;-.6169,2.6079,0;.3778,6.0735,0;3.4404,2.8981,0;.6312,3.9088,0;.746,4.708,0;1.2446,5.5748,0;
Duplicates	DB02628_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02628_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02628_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02628_p7.sdf