CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09068_p7 (8713)

Formula C₁₈H₂₃N₂S

MW 299.45

InChIKey YQNWZWMKLDQSAC-BYXNAMHSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 4.4722

PSA 45.15

MR 99.2604

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.19893

PM7_Total_Energy_ev -3063.79975

PM7_Electronic_Energy_ev -24383.93619

PM7_Dipole_Debye 17.41813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.675

PM7_LUMO_Energy_ev -3.725

PM7_COSMO_Area_square_ang 327.9

PM7_COSMO_Volue_cubic_ang 387.39

PM7_Electron_Affinity_ev 3.725

PM7_Ionization_Energy_ev 10.675

PM7_Energy_Gap_ev 6.95

PM7_Global_Hardness_ev 3.475

PM7_Global_Softness_ev 0.28776978417266186

PM7_Chemical_Potential_ev -7.2

PM7_Electronigativity_ev 7.2

PM7_Back_Donation_Energy_ev -0.86875

PM7_Electrophilicity_ev 7.458992805755396

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

SMILES c1ccc(c(c1)N2CC[NH2+]CC2)Sc3ccc(cc3C)C

Canonical_SMILES Cc1ccc(c(c1)C)Sc1ccccc1N1CC[NH2+]CC1

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/p+1/fC18H23N2S/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCN+NSHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-.0047,-4.0028,0;.8585,-4.5078,0;4.994,-4.145,0;-.0046,-3.0027,0;1.7305,-4.0078,0;4.125,-3.6399,0;5.866,-2.6451,0;5.8601,-3.6451,0;4.9969,-2.1399,0;.8674,-2.5027,0;4.122,-2.6347,0;1.7394,-3.0027,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;6.7247,-4.1476,0;5.0028,-1.1399,0;.8674,.5075,0;.8674,-1.5027,0;3.2575,-2.1322,0;-.4384,-4.2515,0;.8563,-5.0078,0;4.9933,-4.645,0;-.4372,-2.7521,0;2.162,-4.2604,0;3.692,-3.8899,0;6.3001,-2.397,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;6.9759,-3.7153,0;6.4734,-4.5799,0;7.1569,-4.3989,0;4.5028,-1.137,0;5.5028,-1.1429,0;5.0058,-.6399,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates DB09068_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09068_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09068_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09068_p7.sdf

Formula	C₁₈H₂₃N₂S
MW	299.45
InChIKey	YQNWZWMKLDQSAC-BYXNAMHSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	4.4722
PSA	45.15
MR	99.2604
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.19893
PM7_Total_Energy_ev	-3063.79975
PM7_Electronic_Energy_ev	-24383.93619
PM7_Dipole_Debye	17.41813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.675
PM7_LUMO_Energy_ev	-3.725
PM7_COSMO_Area_square_ang	327.9
PM7_COSMO_Volue_cubic_ang	387.39
PM7_Electron_Affinity_ev	3.725
PM7_Ionization_Energy_ev	10.675
PM7_Energy_Gap_ev	6.95
PM7_Global_Hardness_ev	3.475
PM7_Global_Softness_ev	0.28776978417266186
PM7_Chemical_Potential_ev	-7.2
PM7_Electronigativity_ev	7.2
PM7_Back_Donation_Energy_ev	-0.86875
PM7_Electrophilicity_ev	7.458992805755396
OPENEYE_Name	1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-4-ium
SMILES	c1ccc(c(c1)N2CC[NH2+]CC2)Sc3ccc(cc3C)C
Canonical_SMILES	Cc1ccc(c(c1)C)Sc1ccccc1N1CC[NH2+]CC1
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/p+1/fC18H23N2S/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCN+NSHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-.0047,-4.0028,0;.8585,-4.5078,0;4.994,-4.145,0;-.0046,-3.0027,0;1.7305,-4.0078,0;4.125,-3.6399,0;5.866,-2.6451,0;5.8601,-3.6451,0;4.9969,-2.1399,0;.8674,-2.5027,0;4.122,-2.6347,0;1.7394,-3.0027,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;6.7247,-4.1476,0;5.0028,-1.1399,0;.8674,.5075,0;.8674,-1.5027,0;3.2575,-2.1322,0;-.4384,-4.2515,0;.8563,-5.0078,0;4.9933,-4.645,0;-.4372,-2.7521,0;2.162,-4.2604,0;3.692,-3.8899,0;6.3001,-2.397,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;6.9759,-3.7153,0;6.4734,-4.5799,0;7.1569,-4.3989,0;4.5028,-1.137,0;5.5028,-1.1429,0;5.0058,-.6399,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	DB09068_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09068_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09068_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09068_p7.sdf