CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15357_p7 (12415)

Formula C₁₄H₂₄N₃OS

MW 282.42

InChIKey JOLJIIDDOBNFHW-ZRCLIGLQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.3682

PSA 67.69

MR 85.4147

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.31658

PM7_Total_Energy_ev -3067.01397

PM7_Electronic_Energy_ev -21999.87351

PM7_Dipole_Debye 17.70979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.538

PM7_LUMO_Energy_ev -4.004

PM7_COSMO_Area_square_ang 337.24

PM7_COSMO_Volue_cubic_ang 361.34

PM7_Electron_Affinity_ev 4.004

PM7_Ionization_Energy_ev 11.538

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -7.771

PM7_Electronigativity_ev 7.771

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 8.015455402176798

OPENEYE_Name 3-hexoxy-4-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1,2,5-thiadiazole

SMILES c1(c(nsn1)OCCCCCC)C2=CCC[NH+](C2)C

Canonical_SMILES CCCCCCOc1nsnc1C1=CCC[N@H+](C1)C

InChI 1/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3/p+1/fC14H24N3OS/h17H/q+1

InChI_3D 1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3/p+1

AuxInfo 1/1/N:8,9,10,11,12,13,5,3,7,14,6,4,1,2,15,16,17,18,19/F:m/rA:43cCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1d3;s3;s4;s5;;;s8;s10;s11;s12;s13;d1;d2;s6s7s9;s2s14;s15s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:-1.7328,-.0038,0;-2.6488,.4011,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.3084,3.8681,0;-1.1275,3.3488,0;-7.616,2.9166,0;-6.6644,2.609,0;-5.7129,2.3015,0;-4.7613,1.994,0;-3.8098,1.6864,0;-1.8372,-.9982,0;-3.3188,-.3435,0;0,2.0104,0;-2.8583,1.3789,0;-2.8144,-1.2123,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.7842,4.0219,0;-6.8326,3.7143,0;-7.1546,4.3439,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-7.7697,2.4408,0;-8.0917,3.0703,0;-6.5106,3.0848,0;-6.8182,2.1333,0;-5.5591,2.7773,0;-5.8666,1.8257,0;-4.6076,2.4697,0;-4.9151,1.5182,0;-3.656,2.1622,0;-3.9636,1.2107,0;.3221,2.3928,0;

Duplicates DB15357_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15357_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15357_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15357_p7.sdf

Formula	C₁₄H₂₄N₃OS
MW	282.42
InChIKey	JOLJIIDDOBNFHW-ZRCLIGLQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.3682
PSA	67.69
MR	85.4147
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.31658
PM7_Total_Energy_ev	-3067.01397
PM7_Electronic_Energy_ev	-21999.87351
PM7_Dipole_Debye	17.70979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.538
PM7_LUMO_Energy_ev	-4.004
PM7_COSMO_Area_square_ang	337.24
PM7_COSMO_Volue_cubic_ang	361.34
PM7_Electron_Affinity_ev	4.004
PM7_Ionization_Energy_ev	11.538
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-7.771
PM7_Electronigativity_ev	7.771
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	8.015455402176798
OPENEYE_Name	3-hexoxy-4-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1,2,5-thiadiazole
SMILES	c1(c(nsn1)OCCCCCC)C2=CCC[NH+](C2)C
Canonical_SMILES	CCCCCCOc1nsnc1C1=CCC[N@H+](C1)C
InChI	1/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3/p+1/fC14H24N3OS/h17H/q+1
InChI_3D	1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3/p+1
AuxInfo	1/1/N:8,9,10,11,12,13,5,3,7,14,6,4,1,2,15,16,17,18,19/F:m/rA:43cCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1d3;s3;s4;s5;;;s8;s10;s11;s12;s13;d1;d2;s6s7s9;s2s14;s15s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:-1.7328,-.0038,0;-2.6488,.4011,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-7.3084,3.8681,0;-1.1275,3.3488,0;-7.616,2.9166,0;-6.6644,2.609,0;-5.7129,2.3015,0;-4.7613,1.994,0;-3.8098,1.6864,0;-1.8372,-.9982,0;-3.3188,-.3435,0;0,2.0104,0;-2.8583,1.3789,0;-2.8144,-1.2123,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-7.7842,4.0219,0;-6.8326,3.7143,0;-7.1546,4.3439,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-7.7697,2.4408,0;-8.0917,3.0703,0;-6.5106,3.0848,0;-6.8182,2.1333,0;-5.5591,2.7773,0;-5.8666,1.8257,0;-4.6076,2.4697,0;-4.9151,1.5182,0;-3.656,2.1622,0;-3.9636,1.2107,0;.3221,2.3928,0;
Duplicates	DB15357_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15357_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15357_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15357_p7.sdf