CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179506_p7 (95485)

Formula C₁₉H₂₈N₅O₃

MW 374.46

InChIKey OGOAWQZTZZGJEU-KLLFNLFMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.0811

PSA 144.72

MR 104.211

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.3189

PM7_Total_Energy_ev -4524.44256

PM7_Electronic_Energy_ev -40292.05063

PM7_Dipole_Debye 4.01536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.315

PM7_LUMO_Energy_ev -2.961

PM7_COSMO_Area_square_ang 364.88

PM7_COSMO_Volue_cubic_ang 462.46

PM7_Electron_Affinity_ev 2.961

PM7_Ionization_Energy_ev 11.315

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -7.138

PM7_Electronigativity_ev 7.138

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 6.098999760593728

OPENEYE_Name 5-[[(2~{S})-4-amino-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]-4-oxo-butanoyl]amino]pentylammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(=O)NC(C(=O)NCCCCC[NH3+])CC(=O)N

Canonical_SMILES [NH3+]CCCCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2c1cccc2)CC(=O)N

InChI 1/C19H27N5O3/c20-8-4-1-5-9-22-19(27)16(11-17(21)25)24-18(26)10-13-12-23-15-7-3-2-6-14(13)15/h2-3,6-7,12,16,23H,1,4-5,8-11,20H2,(H2,21,25)(H,22,27)(H,24,26)/p+1/fC19H28N5O3/h20,22,24H,21H2/q+1

InChI_3D 1S/C19H27N5O3/c20-8-4-1-5-9-22-19(27)16(11-17(21)25)24-18(26)10-13-12-23-15-7-3-2-6-14(13)15/h2-3,6-7,12,16,23H,1,4-5,8-11,20H2,(H2,21,25)(H,22,27)(H,24,26)/p+1/t16-/m0/s1

AuxInfo 1/1/N:14,1,2,15,16,3,4,17,18,12,13,5,7,6,8,19,10,9,11,22,21,23,20,24,26,25,27/F:m/rA:55cCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;s7s9;s10;;s14;s14;s15;s16;s11s13;s5s8;s10;s17;s11s18;s9s19;d9;d10;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s24;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;1.0494,-4.5268,0;3.2605,-4.8599,0;3.0028,-1.2636,0;2.0005,-4.2178,0;6.2462,-2.8385,0;6.9153,-2.0954,0;5.577,-3.5816,0;7.5845,-1.3523,0;4.9078,-4.3247,0;2.9515,-3.9088,0;2.6938,1.3169,0;.3063,-3.8576,0;8.2537,-.6092,0;4.2387,-5.0679,0;2.6426,-2.9578,0;4.2899,-2.4226,0;.8414,-5.5049,0;2.5913,-5.603,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.846,-3.7423,0;2.155,-4.6933,0;5.8746,-2.5039,0;6.6177,-3.1731,0;7.2869,-2.43,0;6.5438,-1.7608,0;5.2054,-3.2471,0;5.9485,-3.9162,0;7.956,-1.6869,0;7.2129,-1.0177,0;4.5363,-3.9902,0;5.2794,-4.6593,0;3.4271,-3.7543,0;2.8483,1.7924,0;.4103,-3.3685,0;-.1692,-4.0121,0;8.6252,-.9438,0;7.8821,-.2746,0;4.3931,-5.5434,0;2.1535,-2.8538,0;8.5882,-.2376,0;

Duplicates ChEBI179506_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179506_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179506_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179506_p7.sdf

Formula	C₁₉H₂₈N₅O₃
MW	374.46
InChIKey	OGOAWQZTZZGJEU-KLLFNLFMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.0811
PSA	144.72
MR	104.211
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.3189
PM7_Total_Energy_ev	-4524.44256
PM7_Electronic_Energy_ev	-40292.05063
PM7_Dipole_Debye	4.01536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.315
PM7_LUMO_Energy_ev	-2.961
PM7_COSMO_Area_square_ang	364.88
PM7_COSMO_Volue_cubic_ang	462.46
PM7_Electron_Affinity_ev	2.961
PM7_Ionization_Energy_ev	11.315
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-7.138
PM7_Electronigativity_ev	7.138
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	6.098999760593728
OPENEYE_Name	5-[[(2~{S})-4-amino-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]-4-oxo-butanoyl]amino]pentylammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)NC(C(=O)NCCCCC[NH3+])CC(=O)N
Canonical_SMILES	[NH3+]CCCCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2c1cccc2)CC(=O)N
InChI	1/C19H27N5O3/c20-8-4-1-5-9-22-19(27)16(11-17(21)25)24-18(26)10-13-12-23-15-7-3-2-6-14(13)15/h2-3,6-7,12,16,23H,1,4-5,8-11,20H2,(H2,21,25)(H,22,27)(H,24,26)/p+1/fC19H28N5O3/h20,22,24H,21H2/q+1
InChI_3D	1S/C19H27N5O3/c20-8-4-1-5-9-22-19(27)16(11-17(21)25)24-18(26)10-13-12-23-15-7-3-2-6-14(13)15/h2-3,6-7,12,16,23H,1,4-5,8-11,20H2,(H2,21,25)(H,22,27)(H,24,26)/p+1/t16-/m0/s1
AuxInfo	1/1/N:14,1,2,15,16,3,4,17,18,12,13,5,7,6,8,19,10,9,11,22,21,23,20,24,26,25,27/F:m/rA:55cCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;s7s9;s10;;s14;s14;s15;s16;s11s13;s5s8;s10;s17;s11s18;s9s19;d9;d10;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s24;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;1.0494,-4.5268,0;3.2605,-4.8599,0;3.0028,-1.2636,0;2.0005,-4.2178,0;6.2462,-2.8385,0;6.9153,-2.0954,0;5.577,-3.5816,0;7.5845,-1.3523,0;4.9078,-4.3247,0;2.9515,-3.9088,0;2.6938,1.3169,0;.3063,-3.8576,0;8.2537,-.6092,0;4.2387,-5.0679,0;2.6426,-2.9578,0;4.2899,-2.4226,0;.8414,-5.5049,0;2.5913,-5.603,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.846,-3.7423,0;2.155,-4.6933,0;5.8746,-2.5039,0;6.6177,-3.1731,0;7.2869,-2.43,0;6.5438,-1.7608,0;5.2054,-3.2471,0;5.9485,-3.9162,0;7.956,-1.6869,0;7.2129,-1.0177,0;4.5363,-3.9902,0;5.2794,-4.6593,0;3.4271,-3.7543,0;2.8483,1.7924,0;.4103,-3.3685,0;-.1692,-4.0121,0;8.6252,-.9438,0;7.8821,-.2746,0;4.3931,-5.5434,0;2.1535,-2.8538,0;8.5882,-.2376,0;
Duplicates	ChEBI179506_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179506_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179506_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179506_p7.sdf