CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4804_s0_p7 (1975)

Formula C₂₁H₂₇N₂O₂

MW 339.46

InChIKey LMXFPUVUUSHCMM-WPKMVLFANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.066

PSA 53.77

MR 104.057

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.97147

PM7_Total_Energy_ev -3900.55968

PM7_Electronic_Energy_ev -33309.22202

PM7_Dipole_Debye 16.08554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.789

PM7_LUMO_Energy_ev -3.459

PM7_COSMO_Area_square_ang 367.12

PM7_COSMO_Volue_cubic_ang 442.85

PM7_Electron_Affinity_ev 3.459

PM7_Ionization_Energy_ev 11.789

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -7.624

PM7_Electronigativity_ev 7.624

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 6.977836254501801

OPENEYE_Name ~{N}-[[(1~{R},2~{S})-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-hydroxy-2,2-diphenyl-acetamide

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)NCC3CCC[NH+]3CC)O

Canonical_SMILES CC[N@@H+]1CCC[C@H]1CNC(=O)C(c1ccccc1)(c1ccccc1)O

InChI 1/C21H26N2O2/c1-2-23-15-9-14-19(23)16-22-20(24)21(25,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,25H,2,9,14-16H2,1H3,(H,22,24)/p+1/fC21H27N2O2/h22-23H/q+1

InChI_3D 1S/C21H26N2O2/c1-2-23-15-9-14-19(23)16-22-20(24)21(25,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,25H,2,9,14-16H2,1H3,(H,22,24)/p+1/t19-/m0/s1

AuxInfo 1/1/N:18,20,1,2,3,4,5,6,14,7,8,9,10,15,16,19,11,12,17,13,21,23,22,24,25/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;;s17;s18;s11s12s13;s16s17s20;s13s19;d13;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s23;s25;s22;/rC:5.9473,3.1803,0;-.5619,6.9476,0;5.0821,2.6787,0;5.9512,4.1803,0;.3032,7.4492,0;-.5659,5.9476,0;4.2122,3.1822,0;5.0812,4.6838,0;1.1732,6.9457,0;.3041,5.4441,0;4.2073,4.1873,0;1.1781,5.9406,0;2.1918,4.1985,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.3437,3.5823,0;2.1899,2.4664,0;-.673,2.8406,0;2.6927,5.064,0;.5008,1.5426,0;2.6908,3.3319,0;1.1918,4.1995,0;3.1936,5.9294,0;6.38,2.9298,0;-.9947,7.1981,0;5.0823,2.1787,0;6.3849,4.4292,0;.303,7.9492,0;-.9995,5.6987,0;3.7796,2.9314,0;5.0833,5.1838,0;1.6057,7.1965,0;.3021,4.9441,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;1.7572,2.7169,0;2.6227,2.216,0;-.3021,3.1759,0;-1.0438,2.5052,0;3.1908,3.3314,0;2.9441,6.3627,0;.835,1.9145,0;

Duplicates ChEBI4804_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4804_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4804_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4804_s0_p7.sdf

Formula	C₂₁H₂₇N₂O₂
MW	339.46
InChIKey	LMXFPUVUUSHCMM-WPKMVLFANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.066
PSA	53.77
MR	104.057
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.97147
PM7_Total_Energy_ev	-3900.55968
PM7_Electronic_Energy_ev	-33309.22202
PM7_Dipole_Debye	16.08554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.789
PM7_LUMO_Energy_ev	-3.459
PM7_COSMO_Area_square_ang	367.12
PM7_COSMO_Volue_cubic_ang	442.85
PM7_Electron_Affinity_ev	3.459
PM7_Ionization_Energy_ev	11.789
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-7.624
PM7_Electronigativity_ev	7.624
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	6.977836254501801
OPENEYE_Name	~{N}-[[(1~{R},2~{S})-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-hydroxy-2,2-diphenyl-acetamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)NCC3CCC[NH+]3CC)O
Canonical_SMILES	CC[N@@H+]1CCC[C@H]1CNC(=O)C(c1ccccc1)(c1ccccc1)O
InChI	1/C21H26N2O2/c1-2-23-15-9-14-19(23)16-22-20(24)21(25,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,25H,2,9,14-16H2,1H3,(H,22,24)/p+1/fC21H27N2O2/h22-23H/q+1
InChI_3D	1S/C21H26N2O2/c1-2-23-15-9-14-19(23)16-22-20(24)21(25,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,25H,2,9,14-16H2,1H3,(H,22,24)/p+1/t19-/m0/s1
AuxInfo	1/1/N:18,20,1,2,3,4,5,6,14,7,8,9,10,15,16,19,11,12,17,13,21,23,22,24,25/E:(3,4)(5,6,7,8)(10,11,12,13)(17,18)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;;s17;s18;s11s12s13;s16s17s20;s13s19;d13;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s23;s25;s22;/rC:5.9473,3.1803,0;-.5619,6.9476,0;5.0821,2.6787,0;5.9512,4.1803,0;.3032,7.4492,0;-.5659,5.9476,0;4.2122,3.1822,0;5.0812,4.6838,0;1.1732,6.9457,0;.3041,5.4441,0;4.2073,4.1873,0;1.1781,5.9406,0;2.1918,4.1985,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.3437,3.5823,0;2.1899,2.4664,0;-.673,2.8406,0;2.6927,5.064,0;.5008,1.5426,0;2.6908,3.3319,0;1.1918,4.1995,0;3.1936,5.9294,0;6.38,2.9298,0;-.9947,7.1981,0;5.0823,2.1787,0;6.3849,4.4292,0;.303,7.9492,0;-.9995,5.6987,0;3.7796,2.9314,0;5.0833,5.1838,0;1.6057,7.1965,0;.3021,4.9441,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;1.7572,2.7169,0;2.6227,2.216,0;-.3021,3.1759,0;-1.0438,2.5052,0;3.1908,3.3314,0;2.9441,6.3627,0;.835,1.9145,0;
Duplicates	ChEBI4804_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4804_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4804_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4804_s0_p7.sdf