CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00433_p0 (438)

Formula C₂₀H₂₄ClN₃S

MW 373.94

InChIKey WIKYUJGCLQQFNW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.521

PSA 35.02

MR 118.112

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.4537

PM7_Total_Energy_ev -3782.19051

PM7_Electronic_Energy_ev -31941.32247

PM7_Dipole_Debye 2.95703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.653

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 372.16

PM7_COSMO_Volue_cubic_ang 450.59

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 7.653

PM7_Energy_Gap_ev 7.189

PM7_Global_Hardness_ev 3.5945

PM7_Global_Softness_ev 0.2782028098483795

PM7_Chemical_Potential_ev -4.0585

PM7_Electronigativity_ev 4.0585

PM7_Back_Donation_Energy_ev -0.898625

PM7_Electrophilicity_ev 2.2911979760745584

OPENEYE_Name 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2

InChI 1/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3

InChI_3D 1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3

AuxInfo 1/0/N:17,1,2,18,3,4,6,5,20,19,13,14,15,16,7,12,8,9,10,11,25,22,23,21,24/E:(11,12)(13,14)/rA:49nCCCCCCCCCCCCCCCCCCCCNNNSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;s13;s14;;;s18;s18;s8s9s19;s13s14s17;s15s16s20;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/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;3.4539,6.0216,0;1.7191,6.017,0;3.4566,5.0165,0;1.7218,5.0119,0;2.5825,7.5169,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5851,6.5169,0;2.5905,4.5067,0;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;3.6228,6.4922,0;3.9466,5.9365,0;1.2268,5.9293,0;1.5477,6.4867,0;3.9486,5.1056,0;3.6306,4.5478,0;1.5502,4.5422,0;1.2293,5.0983,0;2.0825,7.5155,0;3.0825,7.5182,0;2.5811,8.0169,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;

Duplicates DB00433_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00433_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00433_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00433_p0.sdf

Formula	C₂₀H₂₄ClN₃S
MW	373.94
InChIKey	WIKYUJGCLQQFNW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.521
PSA	35.02
MR	118.112
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.4537
PM7_Total_Energy_ev	-3782.19051
PM7_Electronic_Energy_ev	-31941.32247
PM7_Dipole_Debye	2.95703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.653
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	372.16
PM7_COSMO_Volue_cubic_ang	450.59
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	7.653
PM7_Energy_Gap_ev	7.189
PM7_Global_Hardness_ev	3.5945
PM7_Global_Softness_ev	0.2782028098483795
PM7_Chemical_Potential_ev	-4.0585
PM7_Electronigativity_ev	4.0585
PM7_Back_Donation_Energy_ev	-0.898625
PM7_Electrophilicity_ev	2.2911979760745584
OPENEYE_Name	2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2
InChI	1/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3
InChI_3D	1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3
AuxInfo	1/0/N:17,1,2,18,3,4,6,5,20,19,13,14,15,16,7,12,8,9,10,11,25,22,23,21,24/E:(11,12)(13,14)/rA:49nCCCCCCCCCCCCCCCCCCCCNNNSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;s13;s14;;;s18;s18;s8s9s19;s13s14s17;s15s16s20;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/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;3.4539,6.0216,0;1.7191,6.017,0;3.4566,5.0165,0;1.7218,5.0119,0;2.5825,7.5169,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.6012,.5067,0;2.5851,6.5169,0;2.5905,4.5067,0;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;3.6228,6.4922,0;3.9466,5.9365,0;1.2268,5.9293,0;1.5477,6.4867,0;3.9486,5.1056,0;3.6306,4.5478,0;1.5502,4.5422,0;1.2293,5.0983,0;2.0825,7.5155,0;3.0825,7.5182,0;2.5811,8.0169,0;2.0959,2.5054,0;3.0959,2.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;
Duplicates	DB00433_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00433_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00433_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00433_p0.sdf