CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189185_s0_p0 (103433)

Formula C₂₅H₄₀N₆O₄

MW 488.63

InChIKey NKNBNGMFQVMRAX-CYSPOYASNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 2.5458

PSA 173.64

MR 141.072

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.97063

PM7_Total_Energy_ev -5910.61135

PM7_Electronic_Energy_ev -60119.09886

PM7_Dipole_Debye 4.66241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 513.95

PM7_COSMO_Volue_cubic_ang 624.65

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 9.255

PM7_Global_Hardness_ev 4.6275

PM7_Global_Softness_ev 0.21609940572663425

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -1.156875

PM7_Electrophilicity_ev 2.5316521069692057

OPENEYE_Name (2~{S})-2,6-diamino-~{N}-[(1~{S})-2-[(2~{R},5~{S})-2-(3-aminopropyl)-5-isopropyl-3,6-dioxo-piperazin-1-yl]-1-benzyl-2-oxo-ethyl]hexanamide

SMILES c1ccc(cc1)CC(C(=O)N2C(=O)C(NC(=O)C2CCCN)C(C)C)NC(=O)C(CCCCN)N

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N1C(=O)[C@@H](NC(=O)[C@H]1CCCN)C(C)C)Cc1ccccc1)N

InChI 1/C25H40N6O4/c1-16(2)21-25(35)31(20(12-8-14-27)23(33)30-21)24(34)19(15-17-9-4-3-5-10-17)29-22(32)18(28)11-6-7-13-26/h3-5,9-10,16,18-21H,6-8,11-15,26-28H2,1-2H3,(H,29,32)(H,30,33)/f/h29-30H

InChI_3D 1S/C25H40N6O4/c1-16(2)21-25(35)31(20(12-8-14-27)23(33)30-21)24(34)19(15-17-9-4-3-5-10-17)29-22(32)18(28)11-6-7-13-26/h3-5,9-10,16,18-21H,6-8,11-15,26-28H2,1-2H3,(H,29,32)(H,30,33)/t18-,19-,20+,21-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,18,19,17,4,5,20,16,22,21,15,25,6,24,23,11,12,10,7,9,8,29,28,30,31,26,27,35,32,34,33/E:(1,2)(4,5)(9,10)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s8;;;s6;s11;s16;;s18;s18;s17;s19;s9s15;s10s20;s12s13s14;s7s12;s8s9s11;s21;s22;s24;s10s23;d7;d8;d9;d10;s1;s2;s3;s4;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s28;s28;s29;s29;s30;s30;s31;/rC:-3.4717,-4.0028,0;-3.4746,-3.0028,0;-2.6071,-4.5053,0;-2.6041,-2.5002,0;-1.7366,-4.0027,0;-1.7307,-2.9976,0;0,1.0051,0;1.7348,0,0;.8674,-1.4976,0;1.5014,-2.8636,0;;1.7348,1.0051,0;3.278,2.3016,0;2.6853,3.5856,0;-.8647,-2.4976,0;-1.7237,.3023,0;-2.7087,.475,0;3.0014,-5.4617,0;3.5014,-6.3277,0;2.5014,-4.5957,0;-3.6936,.6478,0;4.0014,-7.1938,0;.0014,-1.9976,0;2.0014,-3.7297,0;2.3397,2.6472,0;.8674,1.5126,0;.8674,-.4976,0;-4.6786,.8205,0;4.5014,-8.0598,0;2.8674,-3.2297,0;.5014,-2.8636,0;-.8675,1.5026,0;2.6001,-.5012,0;1.7334,-1.9976,0;2.0014,-1.9976,0;-3.9047,-4.2528,0;-3.908,-2.7534,0;-2.6079,-5.0053,0;-2.6056,-2.0002,0;-1.3043,-4.254,0;-.1701,-.4702,0;2.227,.9173,0;3.1052,1.8324,0;3.4509,2.7708,0;3.7472,2.1288,0;3.1545,3.4128,0;2.2161,3.7584,0;2.8581,4.0548,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;-1.8101,-.1902,0;-1.6373,.7948,0;-2.795,-.0174,0;-2.6223,.9675,0;2.5684,-5.7117,0;3.4344,-5.2117,0;3.0684,-6.5777,0;3.9344,-6.0777,0;2.0684,-4.8457,0;2.9344,-4.3457,0;-3.78,.1553,0;-3.6073,1.1403,0;3.5684,-7.4438,0;4.4344,-6.9438,0;-.2486,-1.5646,0;1.5684,-3.9797,0;1.8705,2.8201,0;.8674,2.0126,0;-4.9996,.4372,0;-4.85,1.2902,0;4.2514,-8.4928,0;5.0014,-8.0598,0;2.8674,-2.7297,0;3.3004,-3.4797,0;.2514,-3.2966,0;

Duplicates ChEBI189185_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189185_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189185_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189185_s0_p0.sdf

Formula	C₂₅H₄₀N₆O₄
MW	488.63
InChIKey	NKNBNGMFQVMRAX-CYSPOYASNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	2.5458
PSA	173.64
MR	141.072
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.97063
PM7_Total_Energy_ev	-5910.61135
PM7_Electronic_Energy_ev	-60119.09886
PM7_Dipole_Debye	4.66241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	513.95
PM7_COSMO_Volue_cubic_ang	624.65
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	9.255
PM7_Global_Hardness_ev	4.6275
PM7_Global_Softness_ev	0.21609940572663425
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-1.156875
PM7_Electrophilicity_ev	2.5316521069692057
OPENEYE_Name	(2~{S})-2,6-diamino-~{N}-[(1~{S})-2-[(2~{R},5~{S})-2-(3-aminopropyl)-5-isopropyl-3,6-dioxo-piperazin-1-yl]-1-benzyl-2-oxo-ethyl]hexanamide
SMILES	c1ccc(cc1)CC(C(=O)N2C(=O)C(NC(=O)C2CCCN)C(C)C)NC(=O)C(CCCCN)N
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N1C(=O)[C@@H](NC(=O)[C@H]1CCCN)C(C)C)Cc1ccccc1)N
InChI	1/C25H40N6O4/c1-16(2)21-25(35)31(20(12-8-14-27)23(33)30-21)24(34)19(15-17-9-4-3-5-10-17)29-22(32)18(28)11-6-7-13-26/h3-5,9-10,16,18-21H,6-8,11-15,26-28H2,1-2H3,(H,29,32)(H,30,33)/f/h29-30H
InChI_3D	1S/C25H40N6O4/c1-16(2)21-25(35)31(20(12-8-14-27)23(33)30-21)24(34)19(15-17-9-4-3-5-10-17)29-22(32)18(28)11-6-7-13-26/h3-5,9-10,16,18-21H,6-8,11-15,26-28H2,1-2H3,(H,29,32)(H,30,33)/t18-,19-,20+,21-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,18,19,17,4,5,20,16,22,21,15,25,6,24,23,11,12,10,7,9,8,29,28,30,31,26,27,35,32,34,33/E:(1,2)(4,5)(9,10)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s8;;;s6;s11;s16;;s18;s18;s17;s19;s9s15;s10s20;s12s13s14;s7s12;s8s9s11;s21;s22;s24;s10s23;d7;d8;d9;d10;s1;s2;s3;s4;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s28;s28;s29;s29;s30;s30;s31;/rC:-3.4717,-4.0028,0;-3.4746,-3.0028,0;-2.6071,-4.5053,0;-2.6041,-2.5002,0;-1.7366,-4.0027,0;-1.7307,-2.9976,0;0,1.0051,0;1.7348,0,0;.8674,-1.4976,0;1.5014,-2.8636,0;;1.7348,1.0051,0;3.278,2.3016,0;2.6853,3.5856,0;-.8647,-2.4976,0;-1.7237,.3023,0;-2.7087,.475,0;3.0014,-5.4617,0;3.5014,-6.3277,0;2.5014,-4.5957,0;-3.6936,.6478,0;4.0014,-7.1938,0;.0014,-1.9976,0;2.0014,-3.7297,0;2.3397,2.6472,0;.8674,1.5126,0;.8674,-.4976,0;-4.6786,.8205,0;4.5014,-8.0598,0;2.8674,-3.2297,0;.5014,-2.8636,0;-.8675,1.5026,0;2.6001,-.5012,0;1.7334,-1.9976,0;2.0014,-1.9976,0;-3.9047,-4.2528,0;-3.908,-2.7534,0;-2.6079,-5.0053,0;-2.6056,-2.0002,0;-1.3043,-4.254,0;-.1701,-.4702,0;2.227,.9173,0;3.1052,1.8324,0;3.4509,2.7708,0;3.7472,2.1288,0;3.1545,3.4128,0;2.2161,3.7584,0;2.8581,4.0548,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;-1.8101,-.1902,0;-1.6373,.7948,0;-2.795,-.0174,0;-2.6223,.9675,0;2.5684,-5.7117,0;3.4344,-5.2117,0;3.0684,-6.5777,0;3.9344,-6.0777,0;2.0684,-4.8457,0;2.9344,-4.3457,0;-3.78,.1553,0;-3.6073,1.1403,0;3.5684,-7.4438,0;4.4344,-6.9438,0;-.2486,-1.5646,0;1.5684,-3.9797,0;1.8705,2.8201,0;.8674,2.0126,0;-4.9996,.4372,0;-4.85,1.2902,0;4.2514,-8.4928,0;5.0014,-8.0598,0;2.8674,-2.7297,0;3.3004,-3.4797,0;.2514,-3.2966,0;
Duplicates	ChEBI189185_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189185_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189185_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189185_s0_p0.sdf