CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07328_p7 (6750)

Formula C₂₀H₃₁N₅O₄

MW 405.5

InChIKey USDCNOQKDUFKRD-NOUZCWOONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 0.893

PSA 131.99

MR 117.722

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.76615

PM7_Total_Energy_ev -4973.25137

PM7_Electronic_Energy_ev -41744.35709

PM7_Dipole_Debye 39.91832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.055

PM7_LUMO_Energy_ev -6.221

PM7_COSMO_Area_square_ang 436.19

PM7_COSMO_Volue_cubic_ang 488.06

PM7_Electron_Affinity_ev 6.221

PM7_Ionization_Energy_ev 13.055

PM7_Energy_Gap_ev 6.834

PM7_Global_Hardness_ev 3.417

PM7_Global_Softness_ev 0.292654375182909

PM7_Chemical_Potential_ev -9.638

PM7_Electronigativity_ev 9.638

PM7_Back_Donation_Energy_ev -0.85425

PM7_Electrophilicity_ev 13.592485220954053

OPENEYE_Name [(2~{S})-1-[(2~{S},5~{R})-5-[[(4-methoxycarbonylphenyl)carbamoylamino]methyl]pyrrolidin-1-ium-2-carbonyl]pyrrolidin-2-yl]methylammonium

SMILES c1cc(ccc1C(=O)OC)NC(=O)NCC2CCC([NH2+]2)C(=O)N3CCCC3C[NH3+]

Canonical_SMILES COC(=O)c1ccc(cc1)NC(=O)NC[C@H]1CC[C@H]([NH2+]1)C(=O)N1CCC[C@H]1C[NH3+]

InChI 1/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/p+2/fC20H31N5O4/h21-24H/q+2

InChI_3D 1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/p+2/t15-,16+,17+/m1/s1

AuxInfo 1/1/N:18,10,12,1,2,3,4,13,11,14,20,19,5,6,16,17,15,8,7,9,23,25,21,24,22,27,26,28,29/E:(4,5)(6,7)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCN+NN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s10;s11;s10;s8s11;s13;s12;;s16;s17;s15s16;s8s14s17;s20;s6s9;s9s19;d7;d8;d9;s7s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s23;s24;s25;s21;s23;/rC:-7.0693,8.4282,0;-8.4718,7.4069,0;-6.4775,7.6156,0;-7.8801,6.5943,0;-8.0634,8.3197,0;-6.88,6.6945,0;-8.652,9.1281,0;.4981,3.2926,0;-5.2969,5.9917,0;;-.4306,4.974,0;1.0015,0,0;-1.021,5.7829,0;-.3065,.9518,0;-1.0188,4.1653,0;-1.9736,5.4737,0;1.3133,.9518,0;-8.8349,10.8505,0;-3.7139,5.2889,0;1.8142,1.8173,0;-1.9719,4.4691,0;.5008,1.5426,0;2.3151,2.6828,0;-6.2913,5.8861,0;-4.7083,5.1833,0;-9.6464,9.0225,0;1.3634,3.7939,0;-4.8911,6.9057,0;-8.2463,10.0421,0;-6.867,8.8855,0;-8.9691,7.3548,0;-5.9805,7.6699,0;-8.0843,6.1379,0;.0518,-.4973,0;-.4893,-.1031,0;-.0595,5.309,0;-.0589,4.6395,0;1.4904,-.1047,0;.9488,-.4972,0;-1.2246,6.2396,0;-.5883,6.0335,0;-.7634,.7487,0;-.5571,1.3845,0;-1.2205,3.7078,0;-2.0778,5.9627,0;1.7697,.7476,0;-8.4307,11.1448,0;-9.2391,10.5562,0;-9.1292,11.2547,0;-3.7666,5.7861,0;-3.6611,4.7917,0;1.3815,2.0678,0;2.247,1.5668,0;-2.0737,3.9796,0;1.8824,2.9332,0;2.5656,3.1155,0;-6.4942,5.4291,0;-4.9111,4.7263,0;-2.4693,4.5199,0;2.7479,2.4323,0;

Duplicates DB07328_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07328_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07328_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07328_p7.sdf

Formula	C₂₀H₃₁N₅O₄
MW	405.5
InChIKey	USDCNOQKDUFKRD-NOUZCWOONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	0.893
PSA	131.99
MR	117.722
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.76615
PM7_Total_Energy_ev	-4973.25137
PM7_Electronic_Energy_ev	-41744.35709
PM7_Dipole_Debye	39.91832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.055
PM7_LUMO_Energy_ev	-6.221
PM7_COSMO_Area_square_ang	436.19
PM7_COSMO_Volue_cubic_ang	488.06
PM7_Electron_Affinity_ev	6.221
PM7_Ionization_Energy_ev	13.055
PM7_Energy_Gap_ev	6.834
PM7_Global_Hardness_ev	3.417
PM7_Global_Softness_ev	0.292654375182909
PM7_Chemical_Potential_ev	-9.638
PM7_Electronigativity_ev	9.638
PM7_Back_Donation_Energy_ev	-0.85425
PM7_Electrophilicity_ev	13.592485220954053
OPENEYE_Name	[(2~{S})-1-[(2~{S},5~{R})-5-[[(4-methoxycarbonylphenyl)carbamoylamino]methyl]pyrrolidin-1-ium-2-carbonyl]pyrrolidin-2-yl]methylammonium
SMILES	c1cc(ccc1C(=O)OC)NC(=O)NCC2CCC([NH2+]2)C(=O)N3CCCC3C[NH3+]
Canonical_SMILES	COC(=O)c1ccc(cc1)NC(=O)NC[C@H]1CC[C@H]([NH2+]1)C(=O)N1CCC[C@H]1C[NH3+]
InChI	1/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/p+2/fC20H31N5O4/h21-24H/q+2
InChI_3D	1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/p+2/t15-,16+,17+/m1/s1
AuxInfo	1/1/N:18,10,12,1,2,3,4,13,11,14,20,19,5,6,16,17,15,8,7,9,23,25,21,24,22,27,26,28,29/E:(4,5)(6,7)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCN+NN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s10;s11;s10;s8s11;s13;s12;;s16;s17;s15s16;s8s14s17;s20;s6s9;s9s19;d7;d8;d9;s7s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s23;s24;s25;s21;s23;/rC:-7.0693,8.4282,0;-8.4718,7.4069,0;-6.4775,7.6156,0;-7.8801,6.5943,0;-8.0634,8.3197,0;-6.88,6.6945,0;-8.652,9.1281,0;.4981,3.2926,0;-5.2969,5.9917,0;;-.4306,4.974,0;1.0015,0,0;-1.021,5.7829,0;-.3065,.9518,0;-1.0188,4.1653,0;-1.9736,5.4737,0;1.3133,.9518,0;-8.8349,10.8505,0;-3.7139,5.2889,0;1.8142,1.8173,0;-1.9719,4.4691,0;.5008,1.5426,0;2.3151,2.6828,0;-6.2913,5.8861,0;-4.7083,5.1833,0;-9.6464,9.0225,0;1.3634,3.7939,0;-4.8911,6.9057,0;-8.2463,10.0421,0;-6.867,8.8855,0;-8.9691,7.3548,0;-5.9805,7.6699,0;-8.0843,6.1379,0;.0518,-.4973,0;-.4893,-.1031,0;-.0595,5.309,0;-.0589,4.6395,0;1.4904,-.1047,0;.9488,-.4972,0;-1.2246,6.2396,0;-.5883,6.0335,0;-.7634,.7487,0;-.5571,1.3845,0;-1.2205,3.7078,0;-2.0778,5.9627,0;1.7697,.7476,0;-8.4307,11.1448,0;-9.2391,10.5562,0;-9.1292,11.2547,0;-3.7666,5.7861,0;-3.6611,4.7917,0;1.3815,2.0678,0;2.247,1.5668,0;-2.0737,3.9796,0;1.8824,2.9332,0;2.5656,3.1155,0;-6.4942,5.4291,0;-4.9111,4.7263,0;-2.4693,4.5199,0;2.7479,2.4323,0;
Duplicates	DB07328_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07328_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07328_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07328_p7.sdf