CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191053_p7 (104912)

Formula C₂₀H₂₅ClN₃OS

MW 390.95

InChIKey BRUHMTGXYBUCRP-HVWQQXBYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 4.4408

PSA 56.45

MR 121.098

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.21384

PM7_Total_Energy_ev -4084.75809

PM7_Electronic_Energy_ev -34636.47799

PM7_Dipole_Debye 13.88317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev -3.801

PM7_COSMO_Area_square_ang 385.09

PM7_COSMO_Volue_cubic_ang 464.48

PM7_Electron_Affinity_ev 3.801

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 6.218

PM7_Global_Hardness_ev 3.109

PM7_Global_Softness_ev 0.32164683177870695

PM7_Chemical_Potential_ev -6.91

PM7_Electronigativity_ev 6.91

PM7_Back_Donation_Energy_ev -0.77725

PM7_Electrophilicity_ev 7.679012544226439

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

SMILES c1cc(cc2c1N(c3cc(ccc3S2)Cl)CCC[NH+]4CCN(CC4)C)O

Canonical_SMILES CN1CC[NH+](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/p+1/fC20H25ClN3OS/h23H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;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;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;-.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;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;4.1385,7.8852,0;4.905,7.243,0;4.8428,7.9473,0;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;-.8645,-2.007,0;2.096,5.1704,0;

Duplicates ChEBI191053_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191053_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191053_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191053_p7.sdf

Formula	C₂₀H₂₅ClN₃OS
MW	390.95
InChIKey	BRUHMTGXYBUCRP-HVWQQXBYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	4.4408
PSA	56.45
MR	121.098
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.21384
PM7_Total_Energy_ev	-4084.75809
PM7_Electronic_Energy_ev	-34636.47799
PM7_Dipole_Debye	13.88317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	-3.801
PM7_COSMO_Area_square_ang	385.09
PM7_COSMO_Volue_cubic_ang	464.48
PM7_Electron_Affinity_ev	3.801
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	6.218
PM7_Global_Hardness_ev	3.109
PM7_Global_Softness_ev	0.32164683177870695
PM7_Chemical_Potential_ev	-6.91
PM7_Electronigativity_ev	6.91
PM7_Back_Donation_Energy_ev	-0.77725
PM7_Electrophilicity_ev	7.679012544226439
OPENEYE_Name	8-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazin-3-ol
SMILES	c1cc(cc2c1N(c3cc(ccc3S2)Cl)CCC[NH+]4CCN(CC4)C)O
Canonical_SMILES	CN1CC[NH+](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/p+1/fC20H25ClN3OS/h23H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;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;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;-.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;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;4.1385,7.8852,0;4.905,7.243,0;4.8428,7.9473,0;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;-.8645,-2.007,0;2.096,5.1704,0;
Duplicates	ChEBI191053_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191053_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191053_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191053_p7.sdf