CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6023_s0_p0 (2633)

Formula C₁₈H₂₅NO₂

MW 287.4

InChIKey SEUNPTJHBYYPOX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 2.9872

PSA 40.54

MR 90.0913

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.77247

PM7_Total_Energy_ev -3324.86468

PM7_Electronic_Energy_ev -25965.69042

PM7_Dipole_Debye 1.99806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 328

PM7_COSMO_Volue_cubic_ang 380.98

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 2.7982697179732314

OPENEYE_Name 2-[(1~{S},2~{S},6~{S})-6-[(2~{R})-2-hydroxybutyl]-1-methyl-3,6-dihydro-2~{H}-pyridin-2-yl]-1-phenyl-ethanone

SMILES c1ccc(cc1)C(=O)CC2CC=CC(N2C)CC(CC)O

Canonical_SMILES CC[C@H](C[C@H]1C=CC[C@H](N1C)CC(=O)c1ccccc1)O

InChI 1/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3

InChI_3D 1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/t15-,16+,17-/m1/s1

AuxInfo 1/0/N:13,14,17,1,2,3,7,4,5,8,10,16,15,6,11,12,18,9,19,21,20/E:(5,6)(8,9)/rA:46cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;s7;s8;s10;;;s9s12;s11;s13;s16s17;s11s12s14;d9;s18;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:4.5988,-1.811,0;3.6138,-1.6383,0;5.2454,-1.0481,0;3.2719,-.693,0;4.9034,-.1028,0;3.9149,.0795,0;;-.8675,.4975,0;3.5748,1.0198,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5437,.6687,0;0,3.0104,0;2.5903,1.1954,0;-2.5903,1.1954,0;-4.5592,.8443,0;-3.5748,1.0198,0;0,2.0104,0;4.2191,1.7846,0;-3.7504,2.0043,0;4.7689,-2.2812,0;3.2922,-2.0212,0;5.7375,-1.1366,0;2.7794,-.6067,0;5.2267,.2786,0;0,-.5,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.0404,1.9719,0;-5.6315,1.1609,0;-5.4559,.1764,0;-6.0359,.5809,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.5025,.7032,0;2.6781,1.6877,0;-2.6781,1.6877,0;-2.5025,.7032,0;-4.4714,.352,0;-4.647,1.3365,0;-3.487,.5276,0;-3.368,2.3265,0;

Duplicates ChEBI6023_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6023_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6023_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6023_s0_p0.sdf

Formula	C₁₈H₂₅NO₂
MW	287.4
InChIKey	SEUNPTJHBYYPOX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	2.9872
PSA	40.54
MR	90.0913
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.77247
PM7_Total_Energy_ev	-3324.86468
PM7_Electronic_Energy_ev	-25965.69042
PM7_Dipole_Debye	1.99806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	328
PM7_COSMO_Volue_cubic_ang	380.98
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	2.7982697179732314
OPENEYE_Name	2-[(1~{S},2~{S},6~{S})-6-[(2~{R})-2-hydroxybutyl]-1-methyl-3,6-dihydro-2~{H}-pyridin-2-yl]-1-phenyl-ethanone
SMILES	c1ccc(cc1)C(=O)CC2CC=CC(N2C)CC(CC)O
Canonical_SMILES	CC[C@H](C[C@H]1C=CC[C@H](N1C)CC(=O)c1ccccc1)O
InChI	1/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3
InChI_3D	1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/t15-,16+,17-/m1/s1
AuxInfo	1/0/N:13,14,17,1,2,3,7,4,5,8,10,16,15,6,11,12,18,9,19,21,20/E:(5,6)(8,9)/rA:46cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;s7;s8;s10;;;s9s12;s11;s13;s16s17;s11s12s14;d9;s18;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:4.5988,-1.811,0;3.6138,-1.6383,0;5.2454,-1.0481,0;3.2719,-.693,0;4.9034,-.1028,0;3.9149,.0795,0;;-.8675,.4975,0;3.5748,1.0198,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5437,.6687,0;0,3.0104,0;2.5903,1.1954,0;-2.5903,1.1954,0;-4.5592,.8443,0;-3.5748,1.0198,0;0,2.0104,0;4.2191,1.7846,0;-3.7504,2.0043,0;4.7689,-2.2812,0;3.2922,-2.0212,0;5.7375,-1.1366,0;2.7794,-.6067,0;5.2267,.2786,0;0,-.5,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.0404,1.9719,0;-5.6315,1.1609,0;-5.4559,.1764,0;-6.0359,.5809,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.5025,.7032,0;2.6781,1.6877,0;-2.6781,1.6877,0;-2.5025,.7032,0;-4.4714,.352,0;-4.647,1.3365,0;-3.487,.5276,0;-3.368,2.3265,0;
Duplicates	ChEBI6023_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6023_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6023_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6023_s0_p0.sdf