CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00392_s0_p7 (387)

Formula C₁₉H₂₅N₂S

MW 313.48

InChIKey CDOZDBSBBXSXLB-AWWSLQCONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 3.6675

PSA 32.98

MR 100.941

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.1912

PM7_Total_Energy_ev -3214.2641

PM7_Electronic_Energy_ev -28273.91927

PM7_Dipole_Debye 10.20068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.761

PM7_LUMO_Energy_ev -3.401

PM7_COSMO_Area_square_ang 311.26

PM7_COSMO_Volue_cubic_ang 402.05

PM7_Electron_Affinity_ev 3.401

PM7_Ionization_Energy_ev 10.761

PM7_Energy_Gap_ev 7.36

PM7_Global_Hardness_ev 3.68

PM7_Global_Softness_ev 0.2717391304347826

PM7_Chemical_Potential_ev -7.081

PM7_Electronigativity_ev 7.081

PM7_Back_Donation_Energy_ev -0.92

PM7_Electrophilicity_ev 6.812576222826087

OPENEYE_Name diethyl-[(1~{S})-1-methyl-2-phenothiazin-10-yl-ethyl]ammonium

SMILES c1ccc2c(c1)N(c3ccccc3S2)CC(C)[NH+](CC)CC

Canonical_SMILES CC[NH+]([C@H](CN1c2ccccc2Sc2c1cccc2)C)CC

InChI 1/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/p+1/fC19H25N2S/h20H/q+1

InChI_3D 1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:13,14,15,17,18,1,2,3,4,5,6,7,8,16,19,9,10,11,12,21,20,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13;s14;s15s16;s9s10s16;s17s18s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.5885,5.254,0;-.4061,3.2487,0;3.5938,3.2594,0;2.5965,2.2567,0;1.5912,4.254,0;.5939,3.2513,0;2.5939,3.2567,0;2.6012,.5067,0;1.5939,3.254,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;1.0885,5.2527,0;1.5872,5.754,0;2.0885,5.2553,0;-.4075,3.7487,0;-.4048,2.7487,0;-.9061,3.2473,0;3.5952,2.7594,0;3.5925,3.7594,0;4.0938,3.2607,0;2.0965,2.2554,0;3.0965,2.258,0;1.0912,4.2527,0;2.0912,4.2554,0;.5952,2.7513,0;.5925,3.7513,0;2.5925,3.7567,0;1.5952,2.754,0;

Duplicates DB00392_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00392_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00392_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00392_s0_p7.sdf

Formula	C₁₉H₂₅N₂S
MW	313.48
InChIKey	CDOZDBSBBXSXLB-AWWSLQCONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	3.6675
PSA	32.98
MR	100.941
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.1912
PM7_Total_Energy_ev	-3214.2641
PM7_Electronic_Energy_ev	-28273.91927
PM7_Dipole_Debye	10.20068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.761
PM7_LUMO_Energy_ev	-3.401
PM7_COSMO_Area_square_ang	311.26
PM7_COSMO_Volue_cubic_ang	402.05
PM7_Electron_Affinity_ev	3.401
PM7_Ionization_Energy_ev	10.761
PM7_Energy_Gap_ev	7.36
PM7_Global_Hardness_ev	3.68
PM7_Global_Softness_ev	0.2717391304347826
PM7_Chemical_Potential_ev	-7.081
PM7_Electronigativity_ev	7.081
PM7_Back_Donation_Energy_ev	-0.92
PM7_Electrophilicity_ev	6.812576222826087
OPENEYE_Name	diethyl-[(1~{S})-1-methyl-2-phenothiazin-10-yl-ethyl]ammonium
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CC(C)[NH+](CC)CC
Canonical_SMILES	CC[NH+]([C@H](CN1c2ccccc2Sc2c1cccc2)C)CC
InChI	1/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/p+1/fC19H25N2S/h20H/q+1
InChI_3D	1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:13,14,15,17,18,1,2,3,4,5,6,7,8,16,19,9,10,11,12,21,20,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13;s14;s15s16;s9s10s16;s17s18s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.5885,5.254,0;-.4061,3.2487,0;3.5938,3.2594,0;2.5965,2.2567,0;1.5912,4.254,0;.5939,3.2513,0;2.5939,3.2567,0;2.6012,.5067,0;1.5939,3.254,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;1.0885,5.2527,0;1.5872,5.754,0;2.0885,5.2553,0;-.4075,3.7487,0;-.4048,2.7487,0;-.9061,3.2473,0;3.5952,2.7594,0;3.5925,3.7594,0;4.0938,3.2607,0;2.0965,2.2554,0;3.0965,2.258,0;1.0912,4.2527,0;2.0912,4.2554,0;.5952,2.7513,0;.5925,3.7513,0;2.5925,3.7567,0;1.5952,2.754,0;
Duplicates	DB00392_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00392_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00392_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00392_s0_p7.sdf