CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188901_p7 (103183)

Formula C₂₁H₂₂N₃O

MW 332.42

InChIKey GAAGMSPHTNSDSL-XBFAIBCNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 3.2512

PSA 46.26

MR 101.823

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.12507

PM7_Total_Energy_ev -3721.93543

PM7_Electronic_Energy_ev -31084.63303

PM7_Dipole_Debye 11.7918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.849

PM7_LUMO_Energy_ev -3.808

PM7_COSMO_Area_square_ang 348.5

PM7_COSMO_Volue_cubic_ang 424.91

PM7_Electron_Affinity_ev 3.808

PM7_Ionization_Energy_ev 10.849

PM7_Energy_Gap_ev 7.041

PM7_Global_Hardness_ev 3.5205

PM7_Global_Softness_ev 0.284050560999858

PM7_Chemical_Potential_ev -7.3285

PM7_Electronigativity_ev 7.3285

PM7_Back_Donation_Energy_ev -0.880125

PM7_Electrophilicity_ev 7.627739277091322

OPENEYE_Name [(1~{S})-1-[5-(1~{H}-indol-3-yl)oxazol-2-yl]-2-phenyl-ethyl]-dimethyl-ammonium

SMILES c1ccc(cc1)CC(c2ncc(o2)c3c[nH]c4c3cccc4)[NH+](C)C

Canonical_SMILES C[NH+]([C@H](c1ncc(o1)c1c[nH]c2c1cccc2)Cc1ccccc1)C

InChI 1/C21H21N3O/c1-24(2)19(12-15-8-4-3-5-9-15)21-23-14-20(25-21)17-13-22-18-11-7-6-10-16(17)18/h3-11,13-14,19,22H,12H2,1-2H3/p+1/fC21H22N3O/h24H/q+1

InChI_3D 1S/C21H21N3O/c1-24(2)19(12-15-8-4-3-5-9-15)21-23-14-20(25-21)17-13-22-18-11-7-6-10-16(17)18/h3-11,13-14,19,22H,12H2,1-2H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:18,19,1,3,4,2,5,7,8,6,9,20,11,10,14,12,13,15,21,16,17,23,22,24,25/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d6;d11s12;d7s8;d9s12;d10s13;;;;s14;s17s20;s10d17;s11s15;s18s19s21;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s24;/rC:-1.1203,-2.6018,0;;-.9136,-3.5802,0;-.3802,-1.9293,0;0,1.0058,0;.868,-.4978,0;.0429,-3.8893,0;.5763,-2.2383,0;.868,1.5138,0;3.9548,-1.5698,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;.7927,-3.2199,0;1.736,1.0058,0;3.0028,-1.2636,0;3.0033,-2.8832,0;3.34,-5.0937,0;4.599,-4.4496,0;1.7443,-3.5273,0;2.6959,-3.8347,0;3.9551,-2.5712,0;2.6938,1.3169,0;3.6474,-4.1422,0;2.4123,-2.071,0;-1.5961,-2.4481,0;-.4327,-.2506,0;-1.2851,-3.9149,0;-.4857,-1.4405,0;-.4337,1.2545,0;.8677,-.9978,0;.1463,-4.3785,0;.9464,-1.902,0;.868,2.0138,0;4.3588,-1.2752,0;3.7858,.5023,0;3.8158,-5.2475,0;2.8642,-4.94,0;3.1863,-5.5695,0;4.4453,-4.9254,0;4.7527,-3.9738,0;5.0748,-4.6033,0;1.5906,-4.0031,0;1.898,-3.0515,0;2.5422,-4.3105,0;2.8483,1.7924,0;3.8012,-3.6664,0;

Duplicates ChEBI188901_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188901_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188901_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188901_p7.sdf

Formula	C₂₁H₂₂N₃O
MW	332.42
InChIKey	GAAGMSPHTNSDSL-XBFAIBCNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	3.2512
PSA	46.26
MR	101.823
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.12507
PM7_Total_Energy_ev	-3721.93543
PM7_Electronic_Energy_ev	-31084.63303
PM7_Dipole_Debye	11.7918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.849
PM7_LUMO_Energy_ev	-3.808
PM7_COSMO_Area_square_ang	348.5
PM7_COSMO_Volue_cubic_ang	424.91
PM7_Electron_Affinity_ev	3.808
PM7_Ionization_Energy_ev	10.849
PM7_Energy_Gap_ev	7.041
PM7_Global_Hardness_ev	3.5205
PM7_Global_Softness_ev	0.284050560999858
PM7_Chemical_Potential_ev	-7.3285
PM7_Electronigativity_ev	7.3285
PM7_Back_Donation_Energy_ev	-0.880125
PM7_Electrophilicity_ev	7.627739277091322
OPENEYE_Name	[(1~{S})-1-[5-(1~{H}-indol-3-yl)oxazol-2-yl]-2-phenyl-ethyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)CC(c2ncc(o2)c3c[nH]c4c3cccc4)[NH+](C)C
Canonical_SMILES	C[NH+]([C@H](c1ncc(o1)c1c[nH]c2c1cccc2)Cc1ccccc1)C
InChI	1/C21H21N3O/c1-24(2)19(12-15-8-4-3-5-9-15)21-23-14-20(25-21)17-13-22-18-11-7-6-10-16(17)18/h3-11,13-14,19,22H,12H2,1-2H3/p+1/fC21H22N3O/h24H/q+1
InChI_3D	1S/C21H21N3O/c1-24(2)19(12-15-8-4-3-5-9-15)21-23-14-20(25-21)17-13-22-18-11-7-6-10-16(17)18/h3-11,13-14,19,22H,12H2,1-2H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:18,19,1,3,4,2,5,7,8,6,9,20,11,10,14,12,13,15,21,16,17,23,22,24,25/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d6;d11s12;d7s8;d9s12;d10s13;;;;s14;s17s20;s10d17;s11s15;s18s19s21;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s24;/rC:-1.1203,-2.6018,0;;-.9136,-3.5802,0;-.3802,-1.9293,0;0,1.0058,0;.868,-.4978,0;.0429,-3.8893,0;.5763,-2.2383,0;.868,1.5138,0;3.9548,-1.5698,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;.7927,-3.2199,0;1.736,1.0058,0;3.0028,-1.2636,0;3.0033,-2.8832,0;3.34,-5.0937,0;4.599,-4.4496,0;1.7443,-3.5273,0;2.6959,-3.8347,0;3.9551,-2.5712,0;2.6938,1.3169,0;3.6474,-4.1422,0;2.4123,-2.071,0;-1.5961,-2.4481,0;-.4327,-.2506,0;-1.2851,-3.9149,0;-.4857,-1.4405,0;-.4337,1.2545,0;.8677,-.9978,0;.1463,-4.3785,0;.9464,-1.902,0;.868,2.0138,0;4.3588,-1.2752,0;3.7858,.5023,0;3.8158,-5.2475,0;2.8642,-4.94,0;3.1863,-5.5695,0;4.4453,-4.9254,0;4.7527,-3.9738,0;5.0748,-4.6033,0;1.5906,-4.0031,0;1.898,-3.0515,0;2.5422,-4.3105,0;2.8483,1.7924,0;3.8012,-3.6664,0;
Duplicates	ChEBI188901_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188901_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188901_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188901_p7.sdf