CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192685 (106256)

Formula C₁₇H₂₆N₃O₂

MW 304.41

InChIKey OQYFURUBPANIIX-ZHUSSLNXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 0.7962

PSA 81.73

MR 89.9436

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.6609

PM7_Total_Energy_ev -3582.33845

PM7_Electronic_Energy_ev -29871.4088

PM7_Dipole_Debye 7.91162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.066

PM7_LUMO_Energy_ev -3.486

PM7_COSMO_Area_square_ang 317.64

PM7_COSMO_Volue_cubic_ang 402.11

PM7_Electron_Affinity_ev 3.486

PM7_Ionization_Energy_ev 11.066

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -7.276

PM7_Electronigativity_ev 7.276

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 6.984192084432718

OPENEYE_Name [(1~{S})-1-[[(1~{S})-1-(hydroxymethyl)-2-(1~{H}-indol-3-yl)ethyl]carbamoyl]-2-methyl-propyl]-methyl-ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(CO)NC(=O)C(C(C)C)[NH2+]C

Canonical_SMILES OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](C(C)C)[NH2+]C

InChI 1/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/p+1/fC17H26N3O2/h18,20H/q+1

InChI_3D 1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/p+1/t13-,16-/m0/s1

AuxInfo 1/1/N:10,11,12,1,2,3,4,13,5,14,16,7,17,6,8,15,9,20,18,19,22,21/E:(1,2)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s7;;s9;s10s11s15;s13s14;s5s8;s9s17;s12s15;d9;s14;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;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;4.5988,-3.3737,0;6.1679,-4.9668,0;6.81,-3.7068,0;3.0057,-4.9427,0;3.0028,-1.2636,0;4.2628,-1.9057,0;4.9078,-4.3247,0;5.8589,-4.0158,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;3.9567,-4.6337,0;5.268,-2.6306,0;5.2139,-1.5967,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.6923,-5.1213,0;6.6434,-4.8124,0;6.3223,-5.4424,0;6.9644,-4.1823,0;6.6555,-3.2313,0;7.2855,-3.5523,0;3.1602,-5.4182,0;2.8512,-4.4672,0;2.5301,-5.0972,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.1083,-1.4301,0;4.4173,-2.3812,0;5.0623,-4.8003,0;5.7044,-3.5402,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;3.8023,-4.1582,0;4.1112,-5.1093,0;5.3179,-1.1076,0;

Duplicates ChEBI192685

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192685.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192685.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192685.sdf

Formula	C₁₇H₂₆N₃O₂
MW	304.41
InChIKey	OQYFURUBPANIIX-ZHUSSLNXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	0.7962
PSA	81.73
MR	89.9436
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.6609
PM7_Total_Energy_ev	-3582.33845
PM7_Electronic_Energy_ev	-29871.4088
PM7_Dipole_Debye	7.91162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.066
PM7_LUMO_Energy_ev	-3.486
PM7_COSMO_Area_square_ang	317.64
PM7_COSMO_Volue_cubic_ang	402.11
PM7_Electron_Affinity_ev	3.486
PM7_Ionization_Energy_ev	11.066
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-7.276
PM7_Electronigativity_ev	7.276
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	6.984192084432718
OPENEYE_Name	[(1~{S})-1-[[(1~{S})-1-(hydroxymethyl)-2-(1~{H}-indol-3-yl)ethyl]carbamoyl]-2-methyl-propyl]-methyl-ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(CO)NC(=O)C(C(C)C)[NH2+]C
Canonical_SMILES	OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](C(C)C)[NH2+]C
InChI	1/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/p+1/fC17H26N3O2/h18,20H/q+1
InChI_3D	1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/p+1/t13-,16-/m0/s1
AuxInfo	1/1/N:10,11,12,1,2,3,4,13,5,14,16,7,17,6,8,15,9,20,18,19,22,21/E:(1,2)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s7;;s9;s10s11s15;s13s14;s5s8;s9s17;s12s15;d9;s14;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;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;4.5988,-3.3737,0;6.1679,-4.9668,0;6.81,-3.7068,0;3.0057,-4.9427,0;3.0028,-1.2636,0;4.2628,-1.9057,0;4.9078,-4.3247,0;5.8589,-4.0158,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;3.9567,-4.6337,0;5.268,-2.6306,0;5.2139,-1.5967,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.6923,-5.1213,0;6.6434,-4.8124,0;6.3223,-5.4424,0;6.9644,-4.1823,0;6.6555,-3.2313,0;7.2855,-3.5523,0;3.1602,-5.4182,0;2.8512,-4.4672,0;2.5301,-5.0972,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.1083,-1.4301,0;4.4173,-2.3812,0;5.0623,-4.8003,0;5.7044,-3.5402,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;3.8023,-4.1582,0;4.1112,-5.1093,0;5.3179,-1.1076,0;
Duplicates	ChEBI192685
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192685.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192685.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192685.sdf