CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01622_p7 (1855)

Formula C₂₂H₃₁N₄O₂S₂

MW 447.63

InChIKey VZYCZNZBPPHOFY-OLOKMDHGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 4.4129

PSA 81.98

MR 134.862

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.82641

PM7_Total_Energy_ev -4802.89775

PM7_Electronic_Energy_ev -45583.45701

PM7_Dipole_Debye 11.81539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.122

PM7_LUMO_Energy_ev -3.448

PM7_COSMO_Area_square_ang 427.65

PM7_COSMO_Volue_cubic_ang 535.55

PM7_Electron_Affinity_ev 3.448

PM7_Ionization_Energy_ev 10.122

PM7_Energy_Gap_ev 6.674

PM7_Global_Hardness_ev 3.337

PM7_Global_Softness_ev 0.2996703626011388

PM7_Chemical_Potential_ev -6.785

PM7_Electronigativity_ev 6.785

PM7_Back_Donation_Energy_ev -0.83425

PM7_Electrophilicity_ev 6.897846119268804

OPENEYE_Name ~{N},~{N}-dimethyl-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine-2-sulfonamide

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)S(=O)(=O)N(C)C)CCC[NH+]4CCN(CC4)C

Canonical_SMILES CN1CC[NH+](CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C

InChI 1/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3/p+1/fC22H31N4O2S2/h25H/q+1

InChI_3D 1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3/p+1

AuxInfo 1/1/N:18,19,17,1,2,20,3,4,6,5,22,21,13,14,15,16,7,12,8,9,10,11,26,24,25,23,27,28,29,30/E:(1,2)(13,14)(15,16)(27,28)/F:m/E:m/CRV:30.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNN+NOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;s13;s14;;;;;s20;s20;s8s9s21;s13s14s17;s15s16s22;s18s19;;;s10s11;s12s26d27d28;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;4.2248,5.8591,0;2.895,6.9732,0;3.5793,5.0886,0;2.2496,6.2028,0;4.5217,7.5641,0;6.9488,2.0016,0;7.8138,.501,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;3.8795,6.7975,0;2.5885,5.2567,0;6.9481,1.0016,0;5.5824,1.3686,0;6.5812,-.3642,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;4.6572,6.1102,0;4.5468,5.4766,0;2.4621,7.2233,0;3.0666,7.4428,0;4.013,4.8398,0;3.4105,4.618,0;1.8158,5.9541,0;1.9286,6.5862,0;4.1384,7.8852,0;4.905,7.243,0;4.8428,7.9473,0;6.4488,2.002,0;7.4488,2.0013,0;6.9492,2.5016,0;8.0641,.9339,0;7.5635,.0682,0;8.2467,.2507,0;2.0959,2.5054,0;3.0959,2.508,0;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.096,5.1704,0;

Duplicates DB01622_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01622_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01622_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01622_p7.sdf

Formula	C₂₂H₃₁N₄O₂S₂
MW	447.63
InChIKey	VZYCZNZBPPHOFY-OLOKMDHGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	4.4129
PSA	81.98
MR	134.862
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.82641
PM7_Total_Energy_ev	-4802.89775
PM7_Electronic_Energy_ev	-45583.45701
PM7_Dipole_Debye	11.81539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.122
PM7_LUMO_Energy_ev	-3.448
PM7_COSMO_Area_square_ang	427.65
PM7_COSMO_Volue_cubic_ang	535.55
PM7_Electron_Affinity_ev	3.448
PM7_Ionization_Energy_ev	10.122
PM7_Energy_Gap_ev	6.674
PM7_Global_Hardness_ev	3.337
PM7_Global_Softness_ev	0.2996703626011388
PM7_Chemical_Potential_ev	-6.785
PM7_Electronigativity_ev	6.785
PM7_Back_Donation_Energy_ev	-0.83425
PM7_Electrophilicity_ev	6.897846119268804
OPENEYE_Name	~{N},~{N}-dimethyl-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine-2-sulfonamide
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)S(=O)(=O)N(C)C)CCC[NH+]4CCN(CC4)C
Canonical_SMILES	CN1CC[NH+](CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C
InChI	1/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3/p+1/fC22H31N4O2S2/h25H/q+1
InChI_3D	1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3/p+1
AuxInfo	1/1/N:18,19,17,1,2,20,3,4,6,5,22,21,13,14,15,16,7,12,8,9,10,11,26,24,25,23,27,28,29,30/E:(1,2)(13,14)(15,16)(27,28)/F:m/E:m/CRV:30.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNN+NOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;s13;s14;;;;;s20;s20;s8s9s21;s13s14s17;s15s16s22;s18s19;;;s10s11;s12s26d27d28;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;4.2248,5.8591,0;2.895,6.9732,0;3.5793,5.0886,0;2.2496,6.2028,0;4.5217,7.5641,0;6.9488,2.0016,0;7.8138,.501,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;3.8795,6.7975,0;2.5885,5.2567,0;6.9481,1.0016,0;5.5824,1.3686,0;6.5812,-.3642,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;4.3406,1.0094,0;4.6572,6.1102,0;4.5468,5.4766,0;2.4621,7.2233,0;3.0666,7.4428,0;4.013,4.8398,0;3.4105,4.618,0;1.8158,5.9541,0;1.9286,6.5862,0;4.1384,7.8852,0;4.905,7.243,0;4.8428,7.9473,0;6.4488,2.002,0;7.4488,2.0013,0;6.9492,2.5016,0;8.0641,.9339,0;7.5635,.0682,0;8.2467,.2507,0;2.0959,2.5054,0;3.0959,2.508,0;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.096,5.1704,0;
Duplicates	DB01622_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01622_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01622_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01622_p7.sdf