CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07328_p0 (6749)

Formula C₂₀H₂₉N₅O₄

MW 403.48

InChIKey USDCNOQKDUFKRD-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 2.0959

PSA 125.79

MR 115.502

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.05879

PM7_Total_Energy_ev -4960.54917

PM7_Electronic_Energy_ev -39719.2616

PM7_Dipole_Debye 2.62645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 437.11

PM7_COSMO_Volue_cubic_ang 488.93

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 8.543

PM7_Global_Hardness_ev 4.2715

PM7_Global_Softness_ev 0.23410979749502517

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -1.067875

PM7_Electrophilicity_ev 2.749451275898396

OPENEYE_Name methyl 4-[[(2~{R},5~{S})-5-[(2~{S})-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate

SMILES c1cc(ccc1C(=O)OC)NC(=O)NCC2CCC(N2)C(=O)N3CCCC3CN

Canonical_SMILES NC[C@@H]1CCCN1C(=O)[C@@H]1CC[C@@H](N1)CNC(=O)Nc1ccc(cc1)C(=O)OC

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)/f/h22,24H

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)/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:58cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.6722,7.3834,0;-7.0748,6.3621,0;-5.0805,6.5708,0;-6.4831,5.5495,0;-6.6663,7.2749,0;-5.4829,5.6497,0;-7.255,8.0833,0;.4993,2.5426,0;-3.8999,4.9469,0;;.2206,3.8499,0;1.0015,0,0;-.3698,4.6589,0;-.3065,.9518,0;-.3675,3.0413,0;-1.3224,4.3497,0;1.3133,.9518,0;-7.4379,9.8057,0;-2.3168,4.2441,0;2.9108,.2372,0;-1.3207,3.3451,0;.5008,1.5426,0;3.8236,-.1711,0;-4.8943,4.8413,0;-3.3112,4.1385,0;-8.2494,7.9777,0;1.3645,3.0439,0;-3.4941,5.8609,0;-6.8492,8.9973,0;-5.47,7.8407,0;-7.572,6.31,0;-4.5835,6.625,0;-6.6873,5.0931,0;.0518,-.4973,0;-.4893,-.1031,0;.5918,4.185,0;.5923,3.5155,0;1.4904,-.1047,0;.9488,-.4972,0;-.5734,5.1156,0;.0629,4.9095,0;-.7634,.7487,0;-.5571,1.3845,0;-.5693,2.5838,0;-1.4265,4.8387,0;1.5638,1.3845,0;-7.0337,10.1,0;-7.8421,9.5113,0;-7.7322,10.2099,0;-2.3696,4.7413,0;-2.264,3.7469,0;2.7066,-.2192,0;3.1149,.6937,0;-1.7241,3.0497,0;3.875,-.6684,0;4.2286,.1221,0;-5.0972,4.3843,0;-3.5141,3.6815,0;

Duplicates DB07328_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07328_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07328_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07328_p0.sdf

Formula	C₂₀H₂₉N₅O₄
MW	403.48
InChIKey	USDCNOQKDUFKRD-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	2.0959
PSA	125.79
MR	115.502
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.05879
PM7_Total_Energy_ev	-4960.54917
PM7_Electronic_Energy_ev	-39719.2616
PM7_Dipole_Debye	2.62645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	437.11
PM7_COSMO_Volue_cubic_ang	488.93
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	8.543
PM7_Global_Hardness_ev	4.2715
PM7_Global_Softness_ev	0.23410979749502517
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-1.067875
PM7_Electrophilicity_ev	2.749451275898396
OPENEYE_Name	methyl 4-[[(2~{R},5~{S})-5-[(2~{S})-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate
SMILES	c1cc(ccc1C(=O)OC)NC(=O)NCC2CCC(N2)C(=O)N3CCCC3CN
Canonical_SMILES	NC[C@@H]1CCCN1C(=O)[C@@H]1CC[C@@H](N1)CNC(=O)Nc1ccc(cc1)C(=O)OC
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)/f/h22,24H
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)/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:58cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-5.6722,7.3834,0;-7.0748,6.3621,0;-5.0805,6.5708,0;-6.4831,5.5495,0;-6.6663,7.2749,0;-5.4829,5.6497,0;-7.255,8.0833,0;.4993,2.5426,0;-3.8999,4.9469,0;;.2206,3.8499,0;1.0015,0,0;-.3698,4.6589,0;-.3065,.9518,0;-.3675,3.0413,0;-1.3224,4.3497,0;1.3133,.9518,0;-7.4379,9.8057,0;-2.3168,4.2441,0;2.9108,.2372,0;-1.3207,3.3451,0;.5008,1.5426,0;3.8236,-.1711,0;-4.8943,4.8413,0;-3.3112,4.1385,0;-8.2494,7.9777,0;1.3645,3.0439,0;-3.4941,5.8609,0;-6.8492,8.9973,0;-5.47,7.8407,0;-7.572,6.31,0;-4.5835,6.625,0;-6.6873,5.0931,0;.0518,-.4973,0;-.4893,-.1031,0;.5918,4.185,0;.5923,3.5155,0;1.4904,-.1047,0;.9488,-.4972,0;-.5734,5.1156,0;.0629,4.9095,0;-.7634,.7487,0;-.5571,1.3845,0;-.5693,2.5838,0;-1.4265,4.8387,0;1.5638,1.3845,0;-7.0337,10.1,0;-7.8421,9.5113,0;-7.7322,10.2099,0;-2.3696,4.7413,0;-2.264,3.7469,0;2.7066,-.2192,0;3.1149,.6937,0;-1.7241,3.0497,0;3.875,-.6684,0;4.2286,.1221,0;-5.0972,4.3843,0;-3.5141,3.6815,0;
Duplicates	DB07328_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07328_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07328_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07328_p0.sdf