CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4804_s0_p0 (1974)

Formula C₂₁H₂₆N₂O₂

MW 338.45

InChIKey LMXFPUVUUSHCMM-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 2.8518

PSA 52.57

MR 103.095

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.32954

PM7_Total_Energy_ev -3892.97721

PM7_Electronic_Energy_ev -32799.57452

PM7_Dipole_Debye 1.48714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev -0.159

PM7_COSMO_Area_square_ang 367.74

PM7_COSMO_Volue_cubic_ang 439.35

PM7_Electron_Affinity_ev 0.159

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.4105

PM7_Electronigativity_ev 4.4105

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.287723185934376

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

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)NCC3CCCN3CC)O

Canonical_SMILES CCN1CCC[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)/f/h22H

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)/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:51cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.6664,-.5691,0;6.2954,4.5691,0;6.8012,-1.0707,0;7.6703,.4309,0;6.797,3.704,0;5.2954,4.5731,0;5.9312,-.5672,0;6.8003,.9344,0;6.2935,2.834,0;4.7919,3.7031,0;5.9264,.4379,0;5.2884,2.8291,0;3.5463,1.8154,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4966,4.2926,0;1.8142,1.8173,0;.4981,3.2926,0;4.4118,1.3145,0;.5008,1.5426,0;2.6797,1.3164,0;3.5473,2.8154,0;3.9108,.449,0;8.0991,-.8196,0;6.5459,5.0019,0;6.8014,-1.5707,0;8.104,.6798,0;7.297,3.7042,0;5.0465,5.0067,0;5.4987,-.818,0;6.8023,1.4344,0;6.5443,2.4015,0;4.2919,3.7051,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;2.0647,2.25,0;1.3815,2.0678,0;.9981,3.2934,0;-.0019,3.2918,0;2.6792,.8164,0;4.1604,.0158,0;

Duplicates ChEBI4804_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4804_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4804_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4804_s0_p0.sdf

Formula	C₂₁H₂₆N₂O₂
MW	338.45
InChIKey	LMXFPUVUUSHCMM-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	2.8518
PSA	52.57
MR	103.095
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.32954
PM7_Total_Energy_ev	-3892.97721
PM7_Electronic_Energy_ev	-32799.57452
PM7_Dipole_Debye	1.48714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	-0.159
PM7_COSMO_Area_square_ang	367.74
PM7_COSMO_Volue_cubic_ang	439.35
PM7_Electron_Affinity_ev	0.159
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.4105
PM7_Electronigativity_ev	4.4105
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.287723185934376
OPENEYE_Name	~{N}-[[(1~{R},2~{S})-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-2,2-diphenyl-acetamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)NCC3CCCN3CC)O
Canonical_SMILES	CCN1CCC[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)/f/h22H
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)/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:51cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.6664,-.5691,0;6.2954,4.5691,0;6.8012,-1.0707,0;7.6703,.4309,0;6.797,3.704,0;5.2954,4.5731,0;5.9312,-.5672,0;6.8003,.9344,0;6.2935,2.834,0;4.7919,3.7031,0;5.9264,.4379,0;5.2884,2.8291,0;3.5463,1.8154,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4966,4.2926,0;1.8142,1.8173,0;.4981,3.2926,0;4.4118,1.3145,0;.5008,1.5426,0;2.6797,1.3164,0;3.5473,2.8154,0;3.9108,.449,0;8.0991,-.8196,0;6.5459,5.0019,0;6.8014,-1.5707,0;8.104,.6798,0;7.297,3.7042,0;5.0465,5.0067,0;5.4987,-.818,0;6.8023,1.4344,0;6.5443,2.4015,0;4.2919,3.7051,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;2.0647,2.25,0;1.3815,2.0678,0;.9981,3.2934,0;-.0019,3.2918,0;2.6792,.8164,0;4.1604,.0158,0;
Duplicates	ChEBI4804_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4804_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4804_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4804_s0_p0.sdf