CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177576_s0_p0 (93835)

Formula C₂₀H₂₇NO₂

MW 313.44

InChIKey HEFVRVOEBZDOJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 4.3294

PSA 21.7

MR 95.81

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.65288

PM7_Total_Energy_ev -3596.69759

PM7_Electronic_Energy_ev -28725.85569

PM7_Dipole_Debye 2.19773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.268

PM7_LUMO_Energy_ev 0.347

PM7_COSMO_Area_square_ang 373.68

PM7_COSMO_Volue_cubic_ang 420.61

PM7_Electron_Affinity_ev -0.347

PM7_Ionization_Energy_ev 8.268

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -3.9605

PM7_Electronigativity_ev 3.9605

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 1.8207266686012769

OPENEYE_Name (1~{S})-1-(3,4-dimethoxyphenyl)-~{N},~{N}-dimethyl-4-phenyl-butan-1-amine

SMILES c1ccc(cc1)CCCC(c2ccc(c(c2)OC)OC)N(C)C

Canonical_SMILES COc1cc(ccc1OC)[C@@H](N(C)C)CCCc1ccccc1

InChI 1/C20H27NO2/c1-21(2)18(12-8-11-16-9-6-5-7-10-16)17-13-14-19(22-3)20(15-17)23-4/h5-7,9-10,13-15,18H,8,11-12H2,1-4H3

InChI_3D 1S/C20H27NO2/c1-21(2)18(12-8-11-16-9-6-5-7-10-16)17-13-14-19(22-3)20(15-17)23-4/h5-7,9-10,13-15,18H,8,11-12H2,1-4H3/t18-/m0/s1

AuxInfo 1/0/N:13,14,15,16,1,2,3,18,4,5,17,19,6,7,8,9,10,20,11,12,21,22,23/E:(1,2)(6,7)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;;;s9;s17;s18;s10s19;s13s14s20;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2513,5.1451,0;-3.2513,5.1407,0;-2.2539,6.8802,0;0,2.0104,0;-1.75,6.0104,0;-3.7552,6.0105,0;-3.259,6.8847,0;1.5,6.8764,0;1.5,5.1444,0;-5.259,6.8699,0;-3.2615,8.6167,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;1,6.0104,0;-4.7551,6.0061,0;-3.7603,7.75,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0006,4.7124,0;-3.5,4.707,0;-2.0032,7.3128,0;1.067,7.1264,0;1.933,6.6264,0;1.75,7.3094,0;1.067,4.8944,0;1.933,5.3944,0;1.75,4.7114,0;-4.827,7.1218,0;-5.5109,7.3018,0;-5.6909,6.618,0;-2.8281,8.3673,0;-3.6949,8.8661,0;-3.0121,9.0501,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;0,6.5104,0;

Duplicates ChEBI177576_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177576_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177576_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177576_s0_p0.sdf

Formula	C₂₀H₂₇NO₂
MW	313.44
InChIKey	HEFVRVOEBZDOJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	4.3294
PSA	21.7
MR	95.81
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.65288
PM7_Total_Energy_ev	-3596.69759
PM7_Electronic_Energy_ev	-28725.85569
PM7_Dipole_Debye	2.19773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.268
PM7_LUMO_Energy_ev	0.347
PM7_COSMO_Area_square_ang	373.68
PM7_COSMO_Volue_cubic_ang	420.61
PM7_Electron_Affinity_ev	-0.347
PM7_Ionization_Energy_ev	8.268
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-3.9605
PM7_Electronigativity_ev	3.9605
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	1.8207266686012769
OPENEYE_Name	(1~{S})-1-(3,4-dimethoxyphenyl)-~{N},~{N}-dimethyl-4-phenyl-butan-1-amine
SMILES	c1ccc(cc1)CCCC(c2ccc(c(c2)OC)OC)N(C)C
Canonical_SMILES	COc1cc(ccc1OC)[C@@H](N(C)C)CCCc1ccccc1
InChI	1/C20H27NO2/c1-21(2)18(12-8-11-16-9-6-5-7-10-16)17-13-14-19(22-3)20(15-17)23-4/h5-7,9-10,13-15,18H,8,11-12H2,1-4H3
InChI_3D	1S/C20H27NO2/c1-21(2)18(12-8-11-16-9-6-5-7-10-16)17-13-14-19(22-3)20(15-17)23-4/h5-7,9-10,13-15,18H,8,11-12H2,1-4H3/t18-/m0/s1
AuxInfo	1/0/N:13,14,15,16,1,2,3,18,4,5,17,19,6,7,8,9,10,20,11,12,21,22,23/E:(1,2)(6,7)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;;;s9;s17;s18;s10s19;s13s14s20;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2513,5.1451,0;-3.2513,5.1407,0;-2.2539,6.8802,0;0,2.0104,0;-1.75,6.0104,0;-3.7552,6.0105,0;-3.259,6.8847,0;1.5,6.8764,0;1.5,5.1444,0;-5.259,6.8699,0;-3.2615,8.6167,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;1,6.0104,0;-4.7551,6.0061,0;-3.7603,7.75,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0006,4.7124,0;-3.5,4.707,0;-2.0032,7.3128,0;1.067,7.1264,0;1.933,6.6264,0;1.75,7.3094,0;1.067,4.8944,0;1.933,5.3944,0;1.75,4.7114,0;-4.827,7.1218,0;-5.5109,7.3018,0;-5.6909,6.618,0;-2.8281,8.3673,0;-3.6949,8.8661,0;-3.0121,9.0501,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;0,6.5104,0;
Duplicates	ChEBI177576_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177576_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177576_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177576_s0_p0.sdf