CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191053_p0 (104911)

Formula C₂₀H₂₄ClN₃OS

MW 389.94

InChIKey BRUHMTGXYBUCRP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 4.2266

PSA 55.25

MR 120.135

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.04714

PM7_Total_Energy_ev -4077.52703

PM7_Electronic_Energy_ev -34155.92949

PM7_Dipole_Debye 1.63117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.651

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 381.6

PM7_COSMO_Volue_cubic_ang 461.94

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 7.651

PM7_Energy_Gap_ev 7.122

PM7_Global_Hardness_ev 3.561

PM7_Global_Softness_ev 0.2808199943836001

PM7_Chemical_Potential_ev -4.09

PM7_Electronigativity_ev 4.09

PM7_Back_Donation_Energy_ev -0.89025

PM7_Electrophilicity_ev 2.3487924740241506

OPENEYE_Name 8-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-3-ol

SMILES c1cc(cc2c1N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)C)O

Canonical_SMILES CN1CCN(CC1)CCCN1c2cc(Cl)ccc2Sc2c1ccc(c2)O

InChI 1/C20H24ClN3OS/c1-22-9-11-23(12-10-22)7-2-8-24-17-5-4-16(25)14-20(17)26-19-6-3-15(21)13-18(19)24/h3-6,13-14,25H,2,7-12H2,1H3

InChI_3D 1S/C20H24ClN3OS/c1-22-9-11-23(12-10-22)7-2-8-24-17-5-4-16(25)14-20(17)26-19-6-3-15(21)13-18(19)24/h3-6,13-14,25H,2,7-12H2,1H3

AuxInfo 1/0/N:17,18,4,2,1,3,20,19,13,14,15,16,5,6,12,9,7,8,10,11,26,22,23,21,24,25/E:(9,10)(11,12)/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5;s2d6;s3d8;s6d7;s4d5;;;s13;s14;;;s18;s18;s7s8s19;s13s14s17;s15s16s20;s9;s10s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:.8679,.5079,0;;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;3.4738,-1.0059,0;1.7371,-1.0057,0;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;-.8653,-1.507,0;2.6038,-1.5046,0;6.0818,.5022,0;.8679,1.0079,0;-.4337,.2487,0;4.3417,-2.0068,0;5.6486,-1.2558,0;4.3406,1.0094,0;.8677,-2.0033,0;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;3.0959,2.508,0;2.0959,2.5054,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;-.8645,-2.007,0;

Duplicates ChEBI191053_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191053_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191053_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191053_p0.sdf

Formula	C₂₀H₂₄ClN₃OS
MW	389.94
InChIKey	BRUHMTGXYBUCRP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	4.2266
PSA	55.25
MR	120.135
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.04714
PM7_Total_Energy_ev	-4077.52703
PM7_Electronic_Energy_ev	-34155.92949
PM7_Dipole_Debye	1.63117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.651
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	381.6
PM7_COSMO_Volue_cubic_ang	461.94
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	7.651
PM7_Energy_Gap_ev	7.122
PM7_Global_Hardness_ev	3.561
PM7_Global_Softness_ev	0.2808199943836001
PM7_Chemical_Potential_ev	-4.09
PM7_Electronigativity_ev	4.09
PM7_Back_Donation_Energy_ev	-0.89025
PM7_Electrophilicity_ev	2.3487924740241506
OPENEYE_Name	8-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-3-ol
SMILES	c1cc(cc2c1N(c3cc(ccc3S2)Cl)CCCN4CCN(CC4)C)O
Canonical_SMILES	CN1CCN(CC1)CCCN1c2cc(Cl)ccc2Sc2c1ccc(c2)O
InChI	1/C20H24ClN3OS/c1-22-9-11-23(12-10-22)7-2-8-24-17-5-4-16(25)14-20(17)26-19-6-3-15(21)13-18(19)24/h3-6,13-14,25H,2,7-12H2,1H3
InChI_3D	1S/C20H24ClN3OS/c1-22-9-11-23(12-10-22)7-2-8-24-17-5-4-16(25)14-20(17)26-19-6-3-15(21)13-18(19)24/h3-6,13-14,25H,2,7-12H2,1H3
AuxInfo	1/0/N:17,18,4,2,1,3,20,19,13,14,15,16,5,6,12,9,7,8,10,11,26,22,23,21,24,25/E:(9,10)(11,12)/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5;s2d6;s3d8;s6d7;s4d5;;;s13;s14;;;s18;s18;s7s8s19;s13s14s17;s15s16s20;s9;s10s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:.8679,.5079,0;;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;3.4738,-1.0059,0;1.7371,-1.0057,0;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;-.8653,-1.507,0;2.6038,-1.5046,0;6.0818,.5022,0;.8679,1.0079,0;-.4337,.2487,0;4.3417,-2.0068,0;5.6486,-1.2558,0;4.3406,1.0094,0;.8677,-2.0033,0;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;3.0959,2.508,0;2.0959,2.5054,0;3.0985,1.508,0;2.0985,1.5054,0;2.0932,3.5054,0;3.0932,3.508,0;-.8645,-2.007,0;
Duplicates	ChEBI191053_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191053_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191053_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191053_p0.sdf