CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00902_s0_p7 (1045)

Formula C₁₈H₂₁N₂S

MW 297.44

InChIKey HTMIBDQKFHUPSX-JILRQWHINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

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 3.74

logP 4.4581

PSA 32.98

MR 97.6397

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.33686

PM7_Total_Energy_ev -3036.6526

PM7_Electronic_Energy_ev -24439.38288

PM7_Dipole_Debye 19.05591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.133

PM7_LUMO_Energy_ev -3.917

PM7_COSMO_Area_square_ang 313.53

PM7_COSMO_Volue_cubic_ang 369.65

PM7_Electron_Affinity_ev 3.917

PM7_Ionization_Energy_ev 10.133

PM7_Energy_Gap_ev 6.216

PM7_Global_Hardness_ev 3.108

PM7_Global_Softness_ev 0.32175032175032175

PM7_Chemical_Potential_ev -7.025

PM7_Electronigativity_ev 7.025

PM7_Back_Donation_Energy_ev -0.777

PM7_Electrophilicity_ev 7.939289736164736

OPENEYE_Name 10-[[(1~{R},3~{R})-1-methylpyrrolidin-1-ium-3-yl]methyl]phenothiazine

SMILES c1ccc2c(c1)N(c3ccccc3S2)CC4CC[NH+](C4)C

Canonical_SMILES C[N@@H+]1CC[C@@H](C1)CN1c2ccccc2Sc2c1cccc2

InChI 1/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3/p+1/fC18H21N2S/h19H/q+1

InChI_3D 1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,13,14,15,18,16,9,10,11,12,20,19,21/E:(2,3)(4,5)(6,7)(8,9)(15,16)(17,18)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;;s13s15;;s16;s9s10s18;s14s15s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s20;/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;2.3814,4.2354,0;3.2466,4.7368,0;3.5901,3.1539,0;2.5939,3.2567,0;5.0146,5.4956,0;2.5985,1.5067,0;2.6012,.5067,0;3.9952,4.0732,0;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;1.9064,4.0793,0;2.1769,4.6917,0;2.9512,5.1402,0;3.6162,5.0735,0;4.0662,3.0009,0;3.4874,2.6645,0;2.0968,3.2027,0;4.6082,5.7868,0;5.421,5.2043,0;5.3059,5.902,0;3.0985,1.508,0;2.0985,1.5054,0;4.4295,3.8254,0;

Duplicates DB00902_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00902_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00902_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00902_s0_p7.sdf

Formula	C₁₈H₂₁N₂S
MW	297.44
InChIKey	HTMIBDQKFHUPSX-JILRQWHINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
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	3.74
logP	4.4581
PSA	32.98
MR	97.6397
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.33686
PM7_Total_Energy_ev	-3036.6526
PM7_Electronic_Energy_ev	-24439.38288
PM7_Dipole_Debye	19.05591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.133
PM7_LUMO_Energy_ev	-3.917
PM7_COSMO_Area_square_ang	313.53
PM7_COSMO_Volue_cubic_ang	369.65
PM7_Electron_Affinity_ev	3.917
PM7_Ionization_Energy_ev	10.133
PM7_Energy_Gap_ev	6.216
PM7_Global_Hardness_ev	3.108
PM7_Global_Softness_ev	0.32175032175032175
PM7_Chemical_Potential_ev	-7.025
PM7_Electronigativity_ev	7.025
PM7_Back_Donation_Energy_ev	-0.777
PM7_Electrophilicity_ev	7.939289736164736
OPENEYE_Name	10-[[(1~{R},3~{R})-1-methylpyrrolidin-1-ium-3-yl]methyl]phenothiazine
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CC4CC[NH+](C4)C
Canonical_SMILES	C[N@@H+]1CC[C@@H](C1)CN1c2ccccc2Sc2c1cccc2
InChI	1/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3/p+1/fC18H21N2S/h19H/q+1
InChI_3D	1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,13,14,15,18,16,9,10,11,12,20,19,21/E:(2,3)(4,5)(6,7)(8,9)(15,16)(17,18)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;;s13s15;;s16;s9s10s18;s14s15s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s20;/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;2.3814,4.2354,0;3.2466,4.7368,0;3.5901,3.1539,0;2.5939,3.2567,0;5.0146,5.4956,0;2.5985,1.5067,0;2.6012,.5067,0;3.9952,4.0732,0;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;1.9064,4.0793,0;2.1769,4.6917,0;2.9512,5.1402,0;3.6162,5.0735,0;4.0662,3.0009,0;3.4874,2.6645,0;2.0968,3.2027,0;4.6082,5.7868,0;5.421,5.2043,0;5.3059,5.902,0;3.0985,1.508,0;2.0985,1.5054,0;4.4295,3.8254,0;
Duplicates	DB00902_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00902_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00902_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00902_s0_p7.sdf