CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00476_p0 (496)

Formula C₁₈H₁₉NOS

MW 297.41

InChIKey ZEUITGRIYCTCEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

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 4.44

logP 5.0218

PSA 49.5

MR 90.0267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.17119

PM7_Total_Energy_ev -3124.3315

PM7_Electronic_Energy_ev -23703.98092

PM7_Dipole_Debye 2.76314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 318.08

PM7_COSMO_Volue_cubic_ang 373.23

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -4.5035

PM7_Electronigativity_ev 4.5035

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 2.607213298624502

OPENEYE_Name (3~{S})-~{N}-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine

SMILES c1ccc2c(c1)cccc2OC(c3cccs3)CCNC

Canonical_SMILES CNCC[C@@H](c1cccs1)Oc1cccc2c1cccc2

InChI 1/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3

InChI_3D 1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:15,1,2,3,4,5,7,6,8,9,16,17,10,11,12,13,18,14,19,20,21/rA:40cCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;s4;d4;d5s7;d6s11;d8s12;d9;;;s16;s14s16;s15s17;s13s18;s10s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:2.2052,6.3731,0;1.5332,5.6249,0;4.789,4.0497,0;;3.1835,6.1636,0;1.8396,4.6672,0;4.4758,5.0045,0;4.116,3.3023,0;1.0015,0,0;-.3065,.9518,0;3.4976,5.2124,0;2.8246,4.4651,0;3.1299,3.5098,0;1.3133,.9518,0;3.1615,-1.078,0;3.2163,1.5672,0;3.524,.6157,0;2.2648,1.2595,0;3.8316,-.3358,0;1.9571,2.211,0;.5008,1.5426,0;2.0508,6.8487,0;1.0443,5.7297,0;5.2782,3.9464,0;-.2944,-.4041,0;3.5175,6.5357,0;1.5055,4.2952,0;4.8098,5.3765,0;4.271,2.8269,0;1.2949,-.4049,0;-.7821,1.1061,0;3.5326,-1.4131,0;2.7904,-.7429,0;2.8264,-1.4491,0;3.0624,2.0429,0;3.692,1.721,0;3.0482,.4618,0;3.9997,.7695,0;2.4186,.7837,0;4.3206,-.4405,0;

Duplicates DB00476_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00476_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00476_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00476_p0.sdf

Formula	C₁₈H₁₉NOS
MW	297.41
InChIKey	ZEUITGRIYCTCEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
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	4.44
logP	5.0218
PSA	49.5
MR	90.0267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.17119
PM7_Total_Energy_ev	-3124.3315
PM7_Electronic_Energy_ev	-23703.98092
PM7_Dipole_Debye	2.76314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	318.08
PM7_COSMO_Volue_cubic_ang	373.23
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-4.5035
PM7_Electronigativity_ev	4.5035
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	2.607213298624502
OPENEYE_Name	(3~{S})-~{N}-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine
SMILES	c1ccc2c(c1)cccc2OC(c3cccs3)CCNC
Canonical_SMILES	CNCC[C@@H](c1cccs1)Oc1cccc2c1cccc2
InChI	1/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3
InChI_3D	1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:15,1,2,3,4,5,7,6,8,9,16,17,10,11,12,13,18,14,19,20,21/rA:40cCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;s4;d4;d5s7;d6s11;d8s12;d9;;;s16;s14s16;s15s17;s13s18;s10s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:2.2052,6.3731,0;1.5332,5.6249,0;4.789,4.0497,0;;3.1835,6.1636,0;1.8396,4.6672,0;4.4758,5.0045,0;4.116,3.3023,0;1.0015,0,0;-.3065,.9518,0;3.4976,5.2124,0;2.8246,4.4651,0;3.1299,3.5098,0;1.3133,.9518,0;3.1615,-1.078,0;3.2163,1.5672,0;3.524,.6157,0;2.2648,1.2595,0;3.8316,-.3358,0;1.9571,2.211,0;.5008,1.5426,0;2.0508,6.8487,0;1.0443,5.7297,0;5.2782,3.9464,0;-.2944,-.4041,0;3.5175,6.5357,0;1.5055,4.2952,0;4.8098,5.3765,0;4.271,2.8269,0;1.2949,-.4049,0;-.7821,1.1061,0;3.5326,-1.4131,0;2.7904,-.7429,0;2.8264,-1.4491,0;3.0624,2.0429,0;3.692,1.721,0;3.0482,.4618,0;3.9997,.7695,0;2.4186,.7837,0;4.3206,-.4405,0;
Duplicates	DB00476_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00476_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00476_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00476_p0.sdf