CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105381_s0_p0 (5581)

Formula C₁₉H₂₅NO

MW 283.41

InChIKey ZGGKVIHEOVKYJK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.4605

PSA 35.25

MR 89.2884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.27806

PM7_Total_Energy_ev -3152.73624

PM7_Electronic_Energy_ev -23878.50543

PM7_Dipole_Debye 2.40056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev 0.194

PM7_COSMO_Area_square_ang 344.54

PM7_COSMO_Volue_cubic_ang 390.24

PM7_Electron_Affinity_ev -0.194

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 8.961

PM7_Global_Hardness_ev 4.4805

PM7_Global_Softness_ev 0.22318937618569357

PM7_Chemical_Potential_ev -4.2865

PM7_Electronigativity_ev 4.2865

PM7_Back_Donation_Energy_ev -1.120125

PM7_Electrophilicity_ev 2.0504499776810623

OPENEYE_Name (2~{S})-1-[2-methoxy-4-(3-phenylpropyl)phenyl]propan-2-amine

SMILES c1ccc(cc1)CCCc2ccc(c(c2)OC)CC(C)N

Canonical_SMILES COc1cc(CCCc2ccccc2)ccc1C[C@@H](N)C

InChI 1/C19H25NO/c1-15(20)13-18-12-11-17(14-19(18)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3

InChI_3D 1S/C19H25NO/c1-15(20)13-18-12-11-17(14-19(18)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:13,14,1,2,3,18,4,5,15,16,6,7,17,8,19,9,10,11,12,20,21/E:(4,5)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s9;s10;s11;s15s16;s13s17;s19;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5013,2.1451,0;-4.5013,2.1407,0;-3.5039,3.8802,0;0,2.0104,0;-3,3.0104,0;-5.0052,3.0105,0;-4.509,3.8847,0;-8.7551,2.994,0;-6.0103,4.7485,0;0,3.0104,0;-2,3.0104,0;-6.7551,3.0028,0;-1,3.0104,0;-7.7551,2.9984,0;-7.7507,1.9984,0;-5.0103,4.75,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2506,1.7124,0;-4.75,1.707,0;-3.2532,4.3128,0;-8.7573,3.494,0;-8.7529,2.494,0;-9.2551,2.9918,0;-6.0095,4.2485,0;-6.011,5.2485,0;-6.5103,4.7478,0;0,3.5104,0;.5,3.0104,0;-2,3.5104,0;-2,2.5104,0;-6.7573,3.5028,0;-6.7529,2.5028,0;-1,2.5104,0;-1,3.5104,0;-7.7573,3.4984,0;-7.3166,1.7503,0;-8.1826,1.7465,0;

Duplicates CHEMBL105381_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105381_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105381_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105381_s0_p0.sdf

Formula	C₁₉H₂₅NO
MW	283.41
InChIKey	ZGGKVIHEOVKYJK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.4605
PSA	35.25
MR	89.2884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.27806
PM7_Total_Energy_ev	-3152.73624
PM7_Electronic_Energy_ev	-23878.50543
PM7_Dipole_Debye	2.40056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	0.194
PM7_COSMO_Area_square_ang	344.54
PM7_COSMO_Volue_cubic_ang	390.24
PM7_Electron_Affinity_ev	-0.194
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	8.961
PM7_Global_Hardness_ev	4.4805
PM7_Global_Softness_ev	0.22318937618569357
PM7_Chemical_Potential_ev	-4.2865
PM7_Electronigativity_ev	4.2865
PM7_Back_Donation_Energy_ev	-1.120125
PM7_Electrophilicity_ev	2.0504499776810623
OPENEYE_Name	(2~{S})-1-[2-methoxy-4-(3-phenylpropyl)phenyl]propan-2-amine
SMILES	c1ccc(cc1)CCCc2ccc(c(c2)OC)CC(C)N
Canonical_SMILES	COc1cc(CCCc2ccccc2)ccc1C[C@@H](N)C
InChI	1/C19H25NO/c1-15(20)13-18-12-11-17(14-19(18)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3
InChI_3D	1S/C19H25NO/c1-15(20)13-18-12-11-17(14-19(18)21-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,14-15H,6,9-10,13,20H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:13,14,1,2,3,18,4,5,15,16,6,7,17,8,19,9,10,11,12,20,21/E:(4,5)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;s9;s10;s11;s15s16;s13s17;s19;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5013,2.1451,0;-4.5013,2.1407,0;-3.5039,3.8802,0;0,2.0104,0;-3,3.0104,0;-5.0052,3.0105,0;-4.509,3.8847,0;-8.7551,2.994,0;-6.0103,4.7485,0;0,3.0104,0;-2,3.0104,0;-6.7551,3.0028,0;-1,3.0104,0;-7.7551,2.9984,0;-7.7507,1.9984,0;-5.0103,4.75,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2506,1.7124,0;-4.75,1.707,0;-3.2532,4.3128,0;-8.7573,3.494,0;-8.7529,2.494,0;-9.2551,2.9918,0;-6.0095,4.2485,0;-6.011,5.2485,0;-6.5103,4.7478,0;0,3.5104,0;.5,3.0104,0;-2,3.5104,0;-2,2.5104,0;-6.7573,3.5028,0;-6.7529,2.5028,0;-1,2.5104,0;-1,3.5104,0;-7.7573,3.4984,0;-7.3166,1.7503,0;-8.1826,1.7465,0;
Duplicates	CHEMBL105381_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105381_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105381_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105381_s0_p0.sdf