CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00366_s0_p0 (350)

Formula C₁₇H₂₂N₂O

MW 270.37

InChIKey HCFDWZZGGLSKEP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 2.9233

PSA 25.36

MR 81.589

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.23486

PM7_Total_Energy_ev -3051.65928

PM7_Electronic_Energy_ev -23164.75735

PM7_Dipole_Debye 3.13686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -0.209

PM7_COSMO_Area_square_ang 314.09

PM7_COSMO_Volue_cubic_ang 361.5

PM7_Electron_Affinity_ev 0.209

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 8.58

PM7_Global_Hardness_ev 4.29

PM7_Global_Softness_ev 0.2331002331002331

PM7_Chemical_Potential_ev -4.499

PM7_Electronigativity_ev 4.499

PM7_Back_Donation_Energy_ev -1.0725

PM7_Electrophilicity_ev 2.3590910256410256

OPENEYE_Name ~{N},~{N}-dimethyl-2-[(1~{S})-1-phenyl-1-(2-pyridyl)ethoxy]ethanamine

SMILES c1ccc(cc1)C(c2ccccn2)(C)OCCN(C)C

Canonical_SMILES CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C

InChI 1/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3

InChI_3D 1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3/t17-/m0/s1

AuxInfo 1/0/N:12,13,14,1,2,3,4,5,6,7,8,9,15,16,10,11,17,18,19,20/E:(2,3)(5,6)(9,10)/rA:42cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;;s15;s10s11s12;d9s11;s13s14s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:4.9971,3.8707,0;4.134,4.3758,0;4.9971,2.8707,0;;-.8675,.4975,0;3.262,3.8758,0;4.1251,2.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;.8675,1.5027,0;1.2376,2.8676,0;3.2222,-2.3344,0;4.7248,-1.4728,0;3.2273,-.6023,0;2.7299,.2651,0;1.735,2.0001,0;0,2.0104,0;3.7248,-1.4698,0;2.2324,1.1326,0;5.4309,4.1194,0;4.1362,4.8758,0;5.4297,2.62,0;0,-.5,0;-1.3001,.2469,0;2.8305,4.1283,0;4.1251,1.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;3.6545,-2.5857,0;2.9709,-2.7667,0;2.7899,-2.0831,0;4.7233,-1.9728,0;4.7262,-.9728,0;5.2248,-1.4743,0;2.7936,-.8511,0;3.6611,-.3536,0;3.1636,.5139,0;2.2961,.0164,0;

Duplicates DB00366_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00366_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00366_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00366_s0_p0.sdf

Formula	C₁₇H₂₂N₂O
MW	270.37
InChIKey	HCFDWZZGGLSKEP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	2.9233
PSA	25.36
MR	81.589
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.23486
PM7_Total_Energy_ev	-3051.65928
PM7_Electronic_Energy_ev	-23164.75735
PM7_Dipole_Debye	3.13686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-0.209
PM7_COSMO_Area_square_ang	314.09
PM7_COSMO_Volue_cubic_ang	361.5
PM7_Electron_Affinity_ev	0.209
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	8.58
PM7_Global_Hardness_ev	4.29
PM7_Global_Softness_ev	0.2331002331002331
PM7_Chemical_Potential_ev	-4.499
PM7_Electronigativity_ev	4.499
PM7_Back_Donation_Energy_ev	-1.0725
PM7_Electrophilicity_ev	2.3590910256410256
OPENEYE_Name	~{N},~{N}-dimethyl-2-[(1~{S})-1-phenyl-1-(2-pyridyl)ethoxy]ethanamine
SMILES	c1ccc(cc1)C(c2ccccn2)(C)OCCN(C)C
Canonical_SMILES	CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C
InChI	1/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3
InChI_3D	1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3/t17-/m0/s1
AuxInfo	1/0/N:12,13,14,1,2,3,4,5,6,7,8,9,15,16,10,11,17,18,19,20/E:(2,3)(5,6)(9,10)/rA:42cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;;s15;s10s11s12;d9s11;s13s14s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:4.9971,3.8707,0;4.134,4.3758,0;4.9971,2.8707,0;;-.8675,.4975,0;3.262,3.8758,0;4.1251,2.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;.8675,1.5027,0;1.2376,2.8676,0;3.2222,-2.3344,0;4.7248,-1.4728,0;3.2273,-.6023,0;2.7299,.2651,0;1.735,2.0001,0;0,2.0104,0;3.7248,-1.4698,0;2.2324,1.1326,0;5.4309,4.1194,0;4.1362,4.8758,0;5.4297,2.62,0;0,-.5,0;-1.3001,.2469,0;2.8305,4.1283,0;4.1251,1.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;3.6545,-2.5857,0;2.9709,-2.7667,0;2.7899,-2.0831,0;4.7233,-1.9728,0;4.7262,-.9728,0;5.2248,-1.4743,0;2.7936,-.8511,0;3.6611,-.3536,0;3.1636,.5139,0;2.2961,.0164,0;
Duplicates	DB00366_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00366_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00366_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00366_s0_p0.sdf