CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3044_p0 (989)

Formula C₁₇H₂₁N

MW 239.36

InChIKey YXKTVDFXDRQTKV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 3.7496

PSA 3.24

MR 78.019

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.48751

PM7_Total_Energy_ev -2557.26538

PM7_Electronic_Energy_ev -18368.43126

PM7_Dipole_Debye 1.27746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.693

PM7_LUMO_Energy_ev 0.236

PM7_COSMO_Area_square_ang 294.93

PM7_COSMO_Volue_cubic_ang 334.73

PM7_Electron_Affinity_ev -0.236

PM7_Ionization_Energy_ev 8.693

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -4.2285

PM7_Electronigativity_ev 4.2285

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 2.0024876525926754

OPENEYE_Name (2~{S})-~{N}-benzyl-~{N}-methyl-1-phenyl-propan-2-amine

SMILES c1ccc(cc1)CC(C)N(C)Cc2ccccc2

Canonical_SMILES CN([C@H](Cc1ccccc1)C)Cc1ccccc1

InChI 1/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3

InChI_3D 1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,15,16,17,11,12,18/E:(5,6)(7,8)(9,10)(11,12)/rA:39cCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13s15;s14s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:;3.0052,7.4835,0;-.8675,.4975,0;.8675,.4975,0;2.0052,7.4864,0;3.5077,6.6189,0;-.8675,1.5027,0;.8675,1.5027,0;1.5026,6.6159,0;3.0051,5.7484,0;0,2.0104,0;2,5.7425,0;-1,4.0104,0;1.5,3.1444,0;0,3.0104,0;1.5,4.8764,0;0,4.0104,0;1,4.0104,0;0,-.5,0;3.2552,7.9165,0;-1.3001,.2469,0;1.3001,.2469,0;1.7558,7.9198,0;4.0077,6.6196,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0026,6.6174,0;3.2564,5.3161,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;1.933,3.3944,0;1.067,2.8944,0;1.75,2.7114,0;-.5,3.0104,0;.5,3.0104,0;1.067,5.1264,0;1.933,4.6264,0;0,4.5104,0;

Duplicates ChEBI3044_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3044_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3044_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3044_p0.sdf

Formula	C₁₇H₂₁N
MW	239.36
InChIKey	YXKTVDFXDRQTKV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	3.7496
PSA	3.24
MR	78.019
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.48751
PM7_Total_Energy_ev	-2557.26538
PM7_Electronic_Energy_ev	-18368.43126
PM7_Dipole_Debye	1.27746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.693
PM7_LUMO_Energy_ev	0.236
PM7_COSMO_Area_square_ang	294.93
PM7_COSMO_Volue_cubic_ang	334.73
PM7_Electron_Affinity_ev	-0.236
PM7_Ionization_Energy_ev	8.693
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-4.2285
PM7_Electronigativity_ev	4.2285
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	2.0024876525926754
OPENEYE_Name	(2~{S})-~{N}-benzyl-~{N}-methyl-1-phenyl-propan-2-amine
SMILES	c1ccc(cc1)CC(C)N(C)Cc2ccccc2
Canonical_SMILES	CN([C@H](Cc1ccccc1)C)Cc1ccccc1
InChI	1/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3
InChI_3D	1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,15,16,17,11,12,18/E:(5,6)(7,8)(9,10)(11,12)/rA:39cCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s12;s13s15;s14s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:;3.0052,7.4835,0;-.8675,.4975,0;.8675,.4975,0;2.0052,7.4864,0;3.5077,6.6189,0;-.8675,1.5027,0;.8675,1.5027,0;1.5026,6.6159,0;3.0051,5.7484,0;0,2.0104,0;2,5.7425,0;-1,4.0104,0;1.5,3.1444,0;0,3.0104,0;1.5,4.8764,0;0,4.0104,0;1,4.0104,0;0,-.5,0;3.2552,7.9165,0;-1.3001,.2469,0;1.3001,.2469,0;1.7558,7.9198,0;4.0077,6.6196,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0026,6.6174,0;3.2564,5.3161,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;1.933,3.3944,0;1.067,2.8944,0;1.75,2.7114,0;-.5,3.0104,0;.5,3.0104,0;1.067,5.1264,0;1.933,4.6264,0;0,4.5104,0;
Duplicates	ChEBI3044_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3044_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3044_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3044_p0.sdf