CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07737_p7 (7213)

Formula C₁₅H₂₃FN₃OS

MW 312.43

InChIKey OYTFYWWLBPDTNS-LIUKPOMVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 1.9074

PSA 87.75

MR 93.1291

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.18937

PM7_Total_Energy_ev -3642.74142

PM7_Electronic_Energy_ev -26982.55515

PM7_Dipole_Debye 13.32071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.108

PM7_LUMO_Energy_ev -3.91

PM7_COSMO_Area_square_ang 327.13

PM7_COSMO_Volue_cubic_ang 397.1

PM7_Electron_Affinity_ev 3.91

PM7_Ionization_Energy_ev 11.108

PM7_Energy_Gap_ev 7.198

PM7_Global_Hardness_ev 3.599

PM7_Global_Softness_ev 0.27785495971103086

PM7_Chemical_Potential_ev -7.509

PM7_Electronigativity_ev 7.509

PM7_Back_Donation_Energy_ev -0.89975

PM7_Electrophilicity_ev 7.833437204779106

OPENEYE_Name (2~{S},4~{R})-4-[(4-fluorophenyl)methyl]-~{N}-(3-sulfanylpropyl)piperazin-1-ium-2-carboxamide

SMILES c1cc(ccc1CN2CC[NH2+]C(C2)C(=O)NCCCS)F

Canonical_SMILES SCCCNC(=O)[C@H]1[NH2+]CCN(C1)Cc1ccc(cc1)F

InChI 1/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/p+1/fC15H23FN3OS/h17-18H/q+1

InChI_3D 1S/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/p+1/t14-/m0/s1

AuxInfo 1/1/N:13,1,2,3,4,14,8,9,15,12,10,5,6,11,7,20,16,18,17,19,21/E:(2,3)(4,5)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCN+NNOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s7s10;s5;;s13;s13;s8s11;s9s10s12;s7s14;d7;s6;s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s21;s16;/rC:1.7349,-2.9951,0;-.0001,-2.9951,0;1.7349,-4.0003,0;-.0001,-4.0003,0;.8674,-2.4976,0;.8674,-4.508,0;2.3397,2.6472,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;.8674,-1.4976,0;4.0164,4.6938,0;3.6708,3.7555,0;4.3621,5.6322,0;.8674,1.5126,0;.8674,-.4976,0;3.3251,2.8171,0;1.6998,3.4158,0;.8674,-5.508,0;4.7077,6.5706,0;2.1675,-2.7445,0;-.4328,-2.7445,0;2.1686,-4.249,0;-.4338,-4.249,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;4.4856,4.521,0;3.5472,4.8667,0;3.2016,3.9283,0;4.14,3.5826,0;4.8312,5.4594,0;3.8929,5.805,0;.5453,1.895,0;3.6451,2.4328,0;5.2004,6.6555,0;1.1895,1.895,0;

Duplicates DB07737_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07737_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07737_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07737_p7.sdf

Formula	C₁₅H₂₃FN₃OS
MW	312.43
InChIKey	OYTFYWWLBPDTNS-LIUKPOMVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	1.9074
PSA	87.75
MR	93.1291
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.18937
PM7_Total_Energy_ev	-3642.74142
PM7_Electronic_Energy_ev	-26982.55515
PM7_Dipole_Debye	13.32071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.108
PM7_LUMO_Energy_ev	-3.91
PM7_COSMO_Area_square_ang	327.13
PM7_COSMO_Volue_cubic_ang	397.1
PM7_Electron_Affinity_ev	3.91
PM7_Ionization_Energy_ev	11.108
PM7_Energy_Gap_ev	7.198
PM7_Global_Hardness_ev	3.599
PM7_Global_Softness_ev	0.27785495971103086
PM7_Chemical_Potential_ev	-7.509
PM7_Electronigativity_ev	7.509
PM7_Back_Donation_Energy_ev	-0.89975
PM7_Electrophilicity_ev	7.833437204779106
OPENEYE_Name	(2~{S},4~{R})-4-[(4-fluorophenyl)methyl]-~{N}-(3-sulfanylpropyl)piperazin-1-ium-2-carboxamide
SMILES	c1cc(ccc1CN2CC[NH2+]C(C2)C(=O)NCCCS)F
Canonical_SMILES	SCCCNC(=O)[C@H]1[NH2+]CCN(C1)Cc1ccc(cc1)F
InChI	1/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/p+1/fC15H23FN3OS/h17-18H/q+1
InChI_3D	1S/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/p+1/t14-/m0/s1
AuxInfo	1/1/N:13,1,2,3,4,14,8,9,15,12,10,5,6,11,7,20,16,18,17,19,21/E:(2,3)(4,5)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCN+NNOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s7s10;s5;;s13;s13;s8s11;s9s10s12;s7s14;d7;s6;s15;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s21;s16;/rC:1.7349,-2.9951,0;-.0001,-2.9951,0;1.7349,-4.0003,0;-.0001,-4.0003,0;.8674,-2.4976,0;.8674,-4.508,0;2.3397,2.6472,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;.8674,-1.4976,0;4.0164,4.6938,0;3.6708,3.7555,0;4.3621,5.6322,0;.8674,1.5126,0;.8674,-.4976,0;3.3251,2.8171,0;1.6998,3.4158,0;.8674,-5.508,0;4.7077,6.5706,0;2.1675,-2.7445,0;-.4328,-2.7445,0;2.1686,-4.249,0;-.4338,-4.249,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;4.4856,4.521,0;3.5472,4.8667,0;3.2016,3.9283,0;4.14,3.5826,0;4.8312,5.4594,0;3.8929,5.805,0;.5453,1.895,0;3.6451,2.4328,0;5.2004,6.6555,0;1.1895,1.895,0;
Duplicates	DB07737_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07737_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07737_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07737_p7.sdf