CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09068_p0 (8712)

Formula C₁₈H₂₂N₂S

MW 298.45

InChIKey YQNWZWMKLDQSAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

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 3.93

logP 4.258

PSA 40.57

MR 98.2977

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.95033

PM7_Total_Energy_ev -3056.59115

PM7_Electronic_Energy_ev -24163.79366

PM7_Dipole_Debye 2.02766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.176

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 323.7

PM7_COSMO_Volue_cubic_ang 381.73

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 8.176

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -4.1575

PM7_Electronigativity_ev 4.1575

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 2.150654006470076

OPENEYE_Name 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine

SMILES c1ccc(c(c1)N2CCNCC2)Sc3ccc(cc3C)C

Canonical_SMILES Cc1ccc(c(c1)C)Sc1ccccc1N1CCNCC1

InChI 1/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3

InChI_3D 1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3

AuxInfo 1/0/N:17,18,1,2,4,5,3,6,13,14,15,16,7,8,9,10,11,12,19,20,21/E:(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;s7;d4;s6d9;d5s10;;;s13;s14;s8;s9;s13s14;s10s15s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:-.0047,4.0127,0;.8585,4.5177,0;4.9918,4.9049,0;-.0046,3.0126,0;1.7305,4.0177,0;4.1228,4.3998,0;5.8638,3.4049,0;5.8579,4.405,0;4.9947,2.8998,0;.8674,2.5126,0;4.1198,3.3946,0;1.7394,3.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.7224,4.9075,0;5.0006,1.8998,0;.8674,-.4976,0;.8674,1.5126,0;2.6069,2.5152,0;-.4384,4.2614,0;.8563,5.0177,0;4.9911,5.4049,0;-.4372,2.762,0;2.162,4.2703,0;3.6898,4.6498,0;6.2979,3.1569,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.9737,4.4752,0;6.4712,5.3398,0;7.1547,5.1588,0;4.5006,1.8968,0;5.5006,1.9027,0;5.0036,1.3998,0;.8674,-.9976,0;

Duplicates DB09068_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09068_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09068_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09068_p0.sdf

Formula	C₁₈H₂₂N₂S
MW	298.45
InChIKey	YQNWZWMKLDQSAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
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	3.93
logP	4.258
PSA	40.57
MR	98.2977
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.95033
PM7_Total_Energy_ev	-3056.59115
PM7_Electronic_Energy_ev	-24163.79366
PM7_Dipole_Debye	2.02766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.176
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	323.7
PM7_COSMO_Volue_cubic_ang	381.73
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	8.176
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-4.1575
PM7_Electronigativity_ev	4.1575
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	2.150654006470076
OPENEYE_Name	1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
SMILES	c1ccc(c(c1)N2CCNCC2)Sc3ccc(cc3C)C
Canonical_SMILES	Cc1ccc(c(c1)C)Sc1ccccc1N1CCNCC1
InChI	1/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
InChI_3D	1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
AuxInfo	1/0/N:17,18,1,2,4,5,3,6,13,14,15,16,7,8,9,10,11,12,19,20,21/E:(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;s7;d4;s6d9;d5s10;;;s13;s14;s8;s9;s13s14;s10s15s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:-.0047,4.0127,0;.8585,4.5177,0;4.9918,4.9049,0;-.0046,3.0126,0;1.7305,4.0177,0;4.1228,4.3998,0;5.8638,3.4049,0;5.8579,4.405,0;4.9947,2.8998,0;.8674,2.5126,0;4.1198,3.3946,0;1.7394,3.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.7224,4.9075,0;5.0006,1.8998,0;.8674,-.4976,0;.8674,1.5126,0;2.6069,2.5152,0;-.4384,4.2614,0;.8563,5.0177,0;4.9911,5.4049,0;-.4372,2.762,0;2.162,4.2703,0;3.6898,4.6498,0;6.2979,3.1569,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.9737,4.4752,0;6.4712,5.3398,0;7.1547,5.1588,0;4.5006,1.8968,0;5.5006,1.9027,0;5.0036,1.3998,0;.8674,-.9976,0;
Duplicates	DB09068_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09068_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09068_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09068_p0.sdf