CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08422_p7 (8022)

Formula C₂₁H₂₉N₅O₂

MW 383.49

InChIKey GEIDRYBJURDUSW-HGQXZSOJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 0.2748

PSA 103.22

MR 114.051

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 288.82091

PM7_Total_Energy_ev -4478.46362

PM7_Electronic_Energy_ev -38632.79124

PM7_Dipole_Debye 17.97944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.97

PM7_LUMO_Energy_ev -6.389

PM7_COSMO_Area_square_ang 411.55

PM7_COSMO_Volue_cubic_ang 488.07

PM7_Electron_Affinity_ev 6.389

PM7_Ionization_Energy_ev 13.97

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -10.1795

PM7_Electronigativity_ev 10.1795

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 13.668674350349558

OPENEYE_Name [(1~{R})-1-benzyl-2-oxo-2-[(2~{S})-2-[2-(pyridin-1-ium-4-ylamino)ethylcarbamoyl]pyrrolidin-1-yl]ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCCNc3cc[nH+]cc3)[NH3+]

Canonical_SMILES [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCCNc1cc[nH+]cc1)Cc1ccccc1

InChI 1/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/p+2/fC21H29N5O2/h22-25H/q+2

InChI_3D 1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/p+2/t18-,19+/m1/s1

AuxInfo 1/1/N:1,2,3,14,4,5,15,6,7,8,9,19,20,16,18,10,11,21,17,12,13,24,22,25,26,23,27,28/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCN+NN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;;;;s14;s14;s12s15;s10;;s19;s13s18;s8d9;s13s16s17;s21;s11s19;s12s20;d12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s24;s24;s25;s26;s22;s24;/rC:-8.048,-3.6888,0;-8.0483,-4.6888,0;-7.1847,-3.184,0;-7.1765,-5.1892,0;-6.3129,-3.6844,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.3044,-4.6895,0;;-2.5981,-3.5,0;-4.072,-4.8177,0;-.7789,-5.3123,0;-.7799,-4.3108,0;-1.7303,-5.6198,0;-1.7321,-4,0;-5.4371,-5.1872,0;-.866,-1.5,0;-1.7321,-2,0;-4.5697,-5.685,0;0,2.0104,0;-2.322,-4.8131,0;-5.0675,-6.5523,0;0,-1,0;-2.5981,-2.5,0;-3.4641,-4,0;-4.5742,-3.9529,0;-8.4817,-3.4399,0;-8.4811,-4.9393,0;-7.1868,-2.684,0;-7.1767,-5.6892,0;-5.8813,-3.432,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.2816,-5.2599,0;-.6752,-5.8014,0;-.6757,-3.8218,0;-.2826,-4.3629,0;-1.5267,-6.0765,0;-2.1627,-5.8709,0;-1.5284,-3.5434,0;-5.6859,-5.6209,0;-5.1882,-4.7536,0;-.616,-1.933,0;-1.116,-1.067,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-4.1361,-5.9339,0;-5.5011,-6.3034,0;-4.6338,-6.8012,0;.433,-1.25,0;-3.0311,-2.25,0;0,2.5104,0;-5.3164,-6.986,0;

Duplicates DB08422_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08422_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08422_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08422_p7.sdf

Formula	C₂₁H₂₉N₅O₂
MW	383.49
InChIKey	GEIDRYBJURDUSW-HGQXZSOJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	0.2748
PSA	103.22
MR	114.051
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	288.82091
PM7_Total_Energy_ev	-4478.46362
PM7_Electronic_Energy_ev	-38632.79124
PM7_Dipole_Debye	17.97944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.97
PM7_LUMO_Energy_ev	-6.389
PM7_COSMO_Area_square_ang	411.55
PM7_COSMO_Volue_cubic_ang	488.07
PM7_Electron_Affinity_ev	6.389
PM7_Ionization_Energy_ev	13.97
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-10.1795
PM7_Electronigativity_ev	10.1795
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	13.668674350349558
OPENEYE_Name	[(1~{R})-1-benzyl-2-oxo-2-[(2~{S})-2-[2-(pyridin-1-ium-4-ylamino)ethylcarbamoyl]pyrrolidin-1-yl]ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCCNc3cc[nH+]cc3)[NH3+]
Canonical_SMILES	[NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCCNc1cc[nH+]cc1)Cc1ccccc1
InChI	1/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/p+2/fC21H29N5O2/h22-25H/q+2
InChI_3D	1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/p+2/t18-,19+/m1/s1
AuxInfo	1/1/N:1,2,3,14,4,5,15,6,7,8,9,19,20,16,18,10,11,21,17,12,13,24,22,25,26,23,27,28/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCN+NN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;;;;s14;s14;s12s15;s10;;s19;s13s18;s8d9;s13s16s17;s21;s11s19;s12s20;d12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s24;s24;s25;s26;s22;s24;/rC:-8.048,-3.6888,0;-8.0483,-4.6888,0;-7.1847,-3.184,0;-7.1765,-5.1892,0;-6.3129,-3.6844,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.3044,-4.6895,0;;-2.5981,-3.5,0;-4.072,-4.8177,0;-.7789,-5.3123,0;-.7799,-4.3108,0;-1.7303,-5.6198,0;-1.7321,-4,0;-5.4371,-5.1872,0;-.866,-1.5,0;-1.7321,-2,0;-4.5697,-5.685,0;0,2.0104,0;-2.322,-4.8131,0;-5.0675,-6.5523,0;0,-1,0;-2.5981,-2.5,0;-3.4641,-4,0;-4.5742,-3.9529,0;-8.4817,-3.4399,0;-8.4811,-4.9393,0;-7.1868,-2.684,0;-7.1767,-5.6892,0;-5.8813,-3.432,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.2816,-5.2599,0;-.6752,-5.8014,0;-.6757,-3.8218,0;-.2826,-4.3629,0;-1.5267,-6.0765,0;-2.1627,-5.8709,0;-1.5284,-3.5434,0;-5.6859,-5.6209,0;-5.1882,-4.7536,0;-.616,-1.933,0;-1.116,-1.067,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-4.1361,-5.9339,0;-5.5011,-6.3034,0;-4.6338,-6.8012,0;.433,-1.25,0;-3.0311,-2.25,0;0,2.5104,0;-5.3164,-6.986,0;
Duplicates	DB08422_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08422_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08422_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08422_p7.sdf