CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107652_p0 (8175)

Formula C₁₉H₃₀N₂O

MW 302.46

InChIKey ZAJKDVKEEBHKIH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.1359

PSA 23.55

MR 96.885

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.28578

PM7_Total_Energy_ev -3406.76702

PM7_Electronic_Energy_ev -28291.53577

PM7_Dipole_Debye 4.16558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev 0.331

PM7_COSMO_Area_square_ang 359.45

PM7_COSMO_Volue_cubic_ang 420.81

PM7_Electron_Affinity_ev -0.331

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 8.979

PM7_Global_Hardness_ev 4.4895

PM7_Global_Softness_ev 0.22274195344693173

PM7_Chemical_Potential_ev -4.1585

PM7_Electronigativity_ev 4.1585

PM7_Back_Donation_Energy_ev -1.122375

PM7_Electrophilicity_ev 1.9259519155807996

OPENEYE_Name ~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ylmethyl)propyl]-3-phenyl-propanamide

SMILES c1ccc(cc1)CCC(=O)N(C)C(CN2CCCC2)C(C)C

Canonical_SMILES CC([C@H](N(C(=O)CCc1ccccc1)C)CN1CCCC1)C

InChI 1/C19H30N2O/c1-16(2)18(15-21-13-7-8-14-21)20(3)19(22)12-11-17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3

InChI_3D 1S/C19H30N2O/c1-16(2)18(15-21-13-7-8-14-21)20(3)19(22)12-11-17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:12,13,14,1,2,3,8,9,4,5,15,16,10,11,17,18,6,19,7,21,20,22/E:(1,2)(5,6)(7,8)(9,10)(13,14)/rA:52cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s6;s7s15;;s12s13;s17s18;s10s11s17;s7s14s19;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-6.014,4.3987,0;-5.5151,3.5319,0;-5.5178,5.2669,0;-4.5099,3.5335,0;-4.5126,5.2685,0;-4.0036,4.4017,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.4962,4.5441,0;2.4977,3.5457,0;-1.0009,2.6743,0;-3.0036,4.4033,0;-2.0036,4.4048,0;.4993,2.5426,0;1.4977,3.5441,0;.4977,3.5426,0;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;-6.514,4.3979,0;-5.7651,3.0989,0;-5.7691,5.6992,0;-4.2606,3.1001,0;-4.2645,5.7026,0;.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;1.9962,4.5449,0;.9962,4.5434,0;1.4954,5.0441,0;2.4985,3.0457,0;2.497,4.0457,0;2.9977,3.5464,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-3.0028,3.9033,0;-3.0043,4.9033,0;-2.0043,4.9048,0;-2.0028,3.9048,0;.9993,2.5434,0;-.0007,2.5418,0;1.4985,3.0441,0;.497,4.0426,0;

Duplicates CHEMBL107652_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107652_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107652_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107652_p0.sdf

Formula	C₁₉H₃₀N₂O
MW	302.46
InChIKey	ZAJKDVKEEBHKIH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.1359
PSA	23.55
MR	96.885
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.28578
PM7_Total_Energy_ev	-3406.76702
PM7_Electronic_Energy_ev	-28291.53577
PM7_Dipole_Debye	4.16558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	0.331
PM7_COSMO_Area_square_ang	359.45
PM7_COSMO_Volue_cubic_ang	420.81
PM7_Electron_Affinity_ev	-0.331
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	8.979
PM7_Global_Hardness_ev	4.4895
PM7_Global_Softness_ev	0.22274195344693173
PM7_Chemical_Potential_ev	-4.1585
PM7_Electronigativity_ev	4.1585
PM7_Back_Donation_Energy_ev	-1.122375
PM7_Electrophilicity_ev	1.9259519155807996
OPENEYE_Name	~{N}-methyl-~{N}-[(1~{S})-2-methyl-1-(pyrrolidin-1-ylmethyl)propyl]-3-phenyl-propanamide
SMILES	c1ccc(cc1)CCC(=O)N(C)C(CN2CCCC2)C(C)C
Canonical_SMILES	CC([C@H](N(C(=O)CCc1ccccc1)C)CN1CCCC1)C
InChI	1/C19H30N2O/c1-16(2)18(15-21-13-7-8-14-21)20(3)19(22)12-11-17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3
InChI_3D	1S/C19H30N2O/c1-16(2)18(15-21-13-7-8-14-21)20(3)19(22)12-11-17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:12,13,14,1,2,3,8,9,4,5,15,16,10,11,17,18,6,19,7,21,20,22/E:(1,2)(5,6)(7,8)(9,10)(13,14)/rA:52cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;;s6;s7s15;;s12s13;s17s18;s10s11s17;s7s14s19;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-6.014,4.3987,0;-5.5151,3.5319,0;-5.5178,5.2669,0;-4.5099,3.5335,0;-4.5126,5.2685,0;-4.0036,4.4017,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.4962,4.5441,0;2.4977,3.5457,0;-1.0009,2.6743,0;-3.0036,4.4033,0;-2.0036,4.4048,0;.4993,2.5426,0;1.4977,3.5441,0;.4977,3.5426,0;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;-6.514,4.3979,0;-5.7651,3.0989,0;-5.7691,5.6992,0;-4.2606,3.1001,0;-4.2645,5.7026,0;.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;1.9962,4.5449,0;.9962,4.5434,0;1.4954,5.0441,0;2.4985,3.0457,0;2.497,4.0457,0;2.9977,3.5464,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-3.0028,3.9033,0;-3.0043,4.9033,0;-2.0043,4.9048,0;-2.0028,3.9048,0;.9993,2.5434,0;-.0007,2.5418,0;1.4985,3.0441,0;.497,4.0426,0;
Duplicates	CHEMBL107652_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107652_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107652_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107652_p0.sdf