CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02628_p0 (2907)

Formula C₂₅H₃₈N₄O₃

MW 442.6

InChIKey JUJIMRZGUBTJRV-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.4206

PSA 90.54

MR 129.421

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.42833

PM7_Total_Energy_ev -5216.18044

PM7_Electronic_Energy_ev -53650.80546

PM7_Dipole_Debye 4.07153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev 0.178

PM7_COSMO_Area_square_ang 429.03

PM7_COSMO_Volue_cubic_ang 574.57

PM7_Electron_Affinity_ev -0.178

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 9.4

PM7_Global_Hardness_ev 4.7

PM7_Global_Softness_ev 0.2127659574468085

PM7_Chemical_Potential_ev -4.522

PM7_Electronigativity_ev 4.522

PM7_Back_Donation_Energy_ev -1.175

PM7_Electrophilicity_ev 2.1753706382978724

OPENEYE_Name (2~{S})-1-[(2~{S})-3,3-dimethyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]butanoyl]-~{N}-[(1~{R})-tetralin-1-yl]pyrrolidine-2-carboxamide

SMILES c1ccc2c(c1)CCCC2NC(=O)C3CCCN3C(=O)C(C(C)(C)C)NC(=O)C(C)NC

Canonical_SMILES CN[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)/f/h27-28H

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)/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.049,3.0279,0;5.0829,2.7487,0;6.7682,2.3323,0;4.836,1.7739,0;6.5313,1.3591,0;5.5648,1.0811,0;2.9108,.2372,0;.4993,2.5426,0;-.3702,4.7733,0;7.2512,.6649,0;7.0116,-.3109,0;;6.0451,-.5889,0;1.0015,0,0;-.3065,.9518,0;5.3183,.109,0;1.3133,.9518,0;-.7383,6.1388,0;-2.1011,4.0386,0;-1.733,2.6732,0;-.7356,4.4067,0;1.6272,6.5084,0;-.3675,3.0413,0;.1285,5.6401,0;-1.2343,3.54,0;.5008,1.5426,0;3.7208,.8236,0;.1312,3.9081,0;.6272,6.5069,0;3.0136,-.7575,0;1.3645,3.0439,0;-1.3702,4.7718,0;6.1697,3.5131,0;4.7235,3.0963,0;7.2485,2.4713,0;4.3556,1.6351,0;7.7085,.4628,0;7.5301,1.0799,0;7.0648,-.8081,0;7.5105,-.3445,0;.0518,-.4973,0;-.4893,-.1031,0;5.6412,-.8837,0;6.265,-1.038,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;5.0389,-.3056,0;1.5638,1.3845,0;-.9876,5.7054,0;-.4889,6.5722,0;-1.1717,6.3881,0;-1.8518,4.472,0;-2.3504,3.6052,0;-2.5345,4.288,0;-1.2996,2.4238,0;-2.1664,2.9225,0;-1.9823,2.2398,0;-.3022,4.1574,0;-1.169,4.6561,0;-.4863,4.8401,0;1.6279,6.0084,0;1.6264,7.0084,0;2.1272,6.5092,0;-.6169,2.6079,0;.5619,5.3908,0;3.6694,1.321,0;.6312,3.9088,0;.3765,6.9395,0;

Duplicates DB02628_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02628_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02628_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02628_p0.sdf

Formula	C₂₅H₃₈N₄O₃
MW	442.6
InChIKey	JUJIMRZGUBTJRV-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.4206
PSA	90.54
MR	129.421
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.42833
PM7_Total_Energy_ev	-5216.18044
PM7_Electronic_Energy_ev	-53650.80546
PM7_Dipole_Debye	4.07153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	0.178
PM7_COSMO_Area_square_ang	429.03
PM7_COSMO_Volue_cubic_ang	574.57
PM7_Electron_Affinity_ev	-0.178
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	9.4
PM7_Global_Hardness_ev	4.7
PM7_Global_Softness_ev	0.2127659574468085
PM7_Chemical_Potential_ev	-4.522
PM7_Electronigativity_ev	4.522
PM7_Back_Donation_Energy_ev	-1.175
PM7_Electrophilicity_ev	2.1753706382978724
OPENEYE_Name	(2~{S})-1-[(2~{S})-3,3-dimethyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]butanoyl]-~{N}-[(1~{R})-tetralin-1-yl]pyrrolidine-2-carboxamide
SMILES	c1ccc2c(c1)CCCC2NC(=O)C3CCCN3C(=O)C(C(C)(C)C)NC(=O)C(C)NC
Canonical_SMILES	CN[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)/f/h27-28H
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)/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.049,3.0279,0;5.0829,2.7487,0;6.7682,2.3323,0;4.836,1.7739,0;6.5313,1.3591,0;5.5648,1.0811,0;2.9108,.2372,0;.4993,2.5426,0;-.3702,4.7733,0;7.2512,.6649,0;7.0116,-.3109,0;;6.0451,-.5889,0;1.0015,0,0;-.3065,.9518,0;5.3183,.109,0;1.3133,.9518,0;-.7383,6.1388,0;-2.1011,4.0386,0;-1.733,2.6732,0;-.7356,4.4067,0;1.6272,6.5084,0;-.3675,3.0413,0;.1285,5.6401,0;-1.2343,3.54,0;.5008,1.5426,0;3.7208,.8236,0;.1312,3.9081,0;.6272,6.5069,0;3.0136,-.7575,0;1.3645,3.0439,0;-1.3702,4.7718,0;6.1697,3.5131,0;4.7235,3.0963,0;7.2485,2.4713,0;4.3556,1.6351,0;7.7085,.4628,0;7.5301,1.0799,0;7.0648,-.8081,0;7.5105,-.3445,0;.0518,-.4973,0;-.4893,-.1031,0;5.6412,-.8837,0;6.265,-1.038,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;5.0389,-.3056,0;1.5638,1.3845,0;-.9876,5.7054,0;-.4889,6.5722,0;-1.1717,6.3881,0;-1.8518,4.472,0;-2.3504,3.6052,0;-2.5345,4.288,0;-1.2996,2.4238,0;-2.1664,2.9225,0;-1.9823,2.2398,0;-.3022,4.1574,0;-1.169,4.6561,0;-.4863,4.8401,0;1.6279,6.0084,0;1.6264,7.0084,0;2.1272,6.5092,0;-.6169,2.6079,0;.5619,5.3908,0;3.6694,1.321,0;.6312,3.9088,0;.3765,6.9395,0;
Duplicates	DB02628_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02628_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02628_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02628_p0.sdf