CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05531_s0_p0 (5488)

Formula C₁₉H₂₉NO

MW 287.44

InChIKey RYJXAZXFWIWTOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 4.6321

PSA 20.31

MR 94.2105

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.59033

PM7_Total_Energy_ev -3206.81109

PM7_Electronic_Energy_ev -25340.41487

PM7_Dipole_Debye 4.19125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 359.57

PM7_COSMO_Volue_cubic_ang 399.17

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 8.305

PM7_Global_Hardness_ev 4.1525

PM7_Global_Softness_ev 0.2408187838651415

PM7_Chemical_Potential_ev -4.6175

PM7_Electronigativity_ev 4.6175

PM7_Back_Donation_Energy_ev -1.038125

PM7_Electrophilicity_ev 2.56728552077062

OPENEYE_Name (2~{R})-1-phenyl-2-pyrrolidin-1-yl-nonan-1-one

SMILES c1ccc(cc1)C(=O)C(CCCCCCC)N2CCCC2

Canonical_SMILES CCCCCCC[C@H](C(=O)c1ccccc1)N1CCCC1

InChI 1/C19H29NO/c1-2-3-4-5-9-14-18(20-15-10-11-16-20)19(21)17-12-7-6-8-13-17/h6-8,12-13,18H,2-5,9-11,14-16H2,1H3

InChI_3D 1S/C19H29NO/c1-2-3-4-5-9-14-18(20-15-10-11-16-20)19(21)17-12-7-6-8-13-17/h6-8,12-13,18H,2-5,9-11,14-16H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:12,13,14,15,16,1,2,3,17,8,9,4,5,18,10,11,6,19,7,20,21/E:(7,8)(10,11)(12,13)(15,16)/rA:50cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s8;s9;;s12;s13;s14;s15;s16;s17;s7s18;s10s11s19;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-2.1128,5.7938,0;-2.1142,4.7938,0;-1.249,6.2977,0;-1.2429,4.2925,0;-.3777,5.7964,0;-.3702,4.7913,0;.4966,4.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.4981,3.3033,0;6.4981,3.3018,0;5.4981,3.3002,0;4.4981,3.2987,0;3.4981,3.2972,0;2.4981,3.2957,0;1.4981,3.2941,0;.4981,3.2926,0;.5008,1.5426,0;1.3619,4.7939,0;-2.5462,6.0431,0;-2.5472,4.5437,0;-1.2504,6.7977,0;-1.2436,3.7925,0;.0542,6.0483,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;7.4989,2.8033,0;7.4974,3.8033,0;7.9981,3.3041,0;6.4974,3.8018,0;6.4989,2.8018,0;5.4974,3.8002,0;5.4989,2.8002,0;4.4989,2.7987,0;4.4974,3.7987,0;3.4989,2.7972,0;3.4974,3.7972,0;2.4989,2.7957,0;2.4974,3.7957,0;1.4989,2.7941,0;1.4974,3.7941,0;-.0019,3.2918,0;

Duplicates DB05531_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05531_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05531_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05531_s0_p0.sdf

Formula	C₁₉H₂₉NO
MW	287.44
InChIKey	RYJXAZXFWIWTOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	4.6321
PSA	20.31
MR	94.2105
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.59033
PM7_Total_Energy_ev	-3206.81109
PM7_Electronic_Energy_ev	-25340.41487
PM7_Dipole_Debye	4.19125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	359.57
PM7_COSMO_Volue_cubic_ang	399.17
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	8.305
PM7_Global_Hardness_ev	4.1525
PM7_Global_Softness_ev	0.2408187838651415
PM7_Chemical_Potential_ev	-4.6175
PM7_Electronigativity_ev	4.6175
PM7_Back_Donation_Energy_ev	-1.038125
PM7_Electrophilicity_ev	2.56728552077062
OPENEYE_Name	(2~{R})-1-phenyl-2-pyrrolidin-1-yl-nonan-1-one
SMILES	c1ccc(cc1)C(=O)C(CCCCCCC)N2CCCC2
Canonical_SMILES	CCCCCCC[C@H](C(=O)c1ccccc1)N1CCCC1
InChI	1/C19H29NO/c1-2-3-4-5-9-14-18(20-15-10-11-16-20)19(21)17-12-7-6-8-13-17/h6-8,12-13,18H,2-5,9-11,14-16H2,1H3
InChI_3D	1S/C19H29NO/c1-2-3-4-5-9-14-18(20-15-10-11-16-20)19(21)17-12-7-6-8-13-17/h6-8,12-13,18H,2-5,9-11,14-16H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:12,13,14,15,16,1,2,3,17,8,9,4,5,18,10,11,6,19,7,20,21/E:(7,8)(10,11)(12,13)(15,16)/rA:50cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s8;s9;;s12;s13;s14;s15;s16;s17;s7s18;s10s11s19;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-2.1128,5.7938,0;-2.1142,4.7938,0;-1.249,6.2977,0;-1.2429,4.2925,0;-.3777,5.7964,0;-.3702,4.7913,0;.4966,4.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.4981,3.3033,0;6.4981,3.3018,0;5.4981,3.3002,0;4.4981,3.2987,0;3.4981,3.2972,0;2.4981,3.2957,0;1.4981,3.2941,0;.4981,3.2926,0;.5008,1.5426,0;1.3619,4.7939,0;-2.5462,6.0431,0;-2.5472,4.5437,0;-1.2504,6.7977,0;-1.2436,3.7925,0;.0542,6.0483,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;7.4989,2.8033,0;7.4974,3.8033,0;7.9981,3.3041,0;6.4974,3.8018,0;6.4989,2.8018,0;5.4974,3.8002,0;5.4989,2.8002,0;4.4989,2.7987,0;4.4974,3.7987,0;3.4989,2.7972,0;3.4974,3.7972,0;2.4989,2.7957,0;2.4974,3.7957,0;1.4989,2.7941,0;1.4974,3.7941,0;-.0019,3.2918,0;
Duplicates	DB05531_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05531_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05531_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05531_s0_p0.sdf