CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13550_p0 (11306)

Formula C₁₈H₂₃NO

MW 269.39

InChIKey QSQQPMHPCBLLGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.0467

PSA 21.26

MR 84.4167

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.6253

PM7_Total_Energy_ev -3002.35153

PM7_Electronic_Energy_ev -21774.26653

PM7_Dipole_Debye 2.21366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev 0.189

PM7_COSMO_Area_square_ang 335.24

PM7_COSMO_Volue_cubic_ang 366.76

PM7_Electron_Affinity_ev -0.189

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 9.051

PM7_Global_Hardness_ev 4.5255

PM7_Global_Softness_ev 0.22097005855706553

PM7_Chemical_Potential_ev -4.3365

PM7_Electronigativity_ev 4.3365

PM7_Back_Donation_Energy_ev -1.131375

PM7_Electrophilicity_ev 2.0776966357308586

OPENEYE_Name 4-(2-benzylphenoxy)-~{N}-methyl-butan-1-amine

SMILES c1ccc(cc1)Cc2ccccc2OCCCCNC

Canonical_SMILES CNCCCCOc1ccccc1Cc1ccccc1

InChI 1/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3

InChI_3D 1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,15,16,6,7,8,9,17,18,14,10,11,12,19,20/E:(3,4)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10s11;;s15;s15;s16;s13s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.5105,0;-.0089,6.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.5104,0;.8631,5.5155,0;0,2.0104,0;0,4.0104,0;.872,4.5104,0;6.9297,6.0283,0;0,3.0104,0;4.3331,5.5206,0;3.4685,5.0181,0;5.1976,6.0232,0;2.604,4.5155,0;6.0622,6.5257,0;1.7395,4.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.7592,0;-.0111,6.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.2598,0;1.2946,5.7681,0;7.1784,6.462,0;6.681,5.5945,0;7.3634,5.7796,0;-.5,3.0104,0;.5,3.0104,0;4.0818,5.9529,0;4.5844,5.0883,0;3.7198,4.5858,0;3.2173,5.4503,0;4.9464,6.4554,0;5.4489,5.5909,0;2.8553,4.0832,0;2.3527,4.9478,0;6.0607,7.0257,0;

Duplicates DB13550_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13550_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13550_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13550_p0.sdf

Formula	C₁₈H₂₃NO
MW	269.39
InChIKey	QSQQPMHPCBLLGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.0467
PSA	21.26
MR	84.4167
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.6253
PM7_Total_Energy_ev	-3002.35153
PM7_Electronic_Energy_ev	-21774.26653
PM7_Dipole_Debye	2.21366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	0.189
PM7_COSMO_Area_square_ang	335.24
PM7_COSMO_Volue_cubic_ang	366.76
PM7_Electron_Affinity_ev	-0.189
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	9.051
PM7_Global_Hardness_ev	4.5255
PM7_Global_Softness_ev	0.22097005855706553
PM7_Chemical_Potential_ev	-4.3365
PM7_Electronigativity_ev	4.3365
PM7_Back_Donation_Energy_ev	-1.131375
PM7_Electrophilicity_ev	2.0776966357308586
OPENEYE_Name	4-(2-benzylphenoxy)-~{N}-methyl-butan-1-amine
SMILES	c1ccc(cc1)Cc2ccccc2OCCCCNC
Canonical_SMILES	CNCCCCOc1ccccc1Cc1ccccc1
InChI	1/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3
InChI_3D	1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,15,16,6,7,8,9,17,18,14,10,11,12,19,20/E:(3,4)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10s11;;s15;s15;s16;s13s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.5105,0;-.0089,6.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.5104,0;.8631,5.5155,0;0,2.0104,0;0,4.0104,0;.872,4.5104,0;6.9297,6.0283,0;0,3.0104,0;4.3331,5.5206,0;3.4685,5.0181,0;5.1976,6.0232,0;2.604,4.5155,0;6.0622,6.5257,0;1.7395,4.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.7592,0;-.0111,6.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.2598,0;1.2946,5.7681,0;7.1784,6.462,0;6.681,5.5945,0;7.3634,5.7796,0;-.5,3.0104,0;.5,3.0104,0;4.0818,5.9529,0;4.5844,5.0883,0;3.7198,4.5858,0;3.2173,5.4503,0;4.9464,6.4554,0;5.4489,5.5909,0;2.8553,4.0832,0;2.3527,4.9478,0;6.0607,7.0257,0;
Duplicates	DB13550_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13550_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13550_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13550_p0.sdf