CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187602_p7 (102013)

Formula C₁₉H₂₄N₃S

MW 326.48

InChIKey YWSUKAVVJWNXMP-BPZPQRBCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 4.1305

PSA 48.39

MR 109.163

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.73422

PM7_Total_Energy_ev -3385.77016

PM7_Electronic_Energy_ev -27862.64562

PM7_Dipole_Debye 28.70381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -3.976

PM7_COSMO_Area_square_ang 344.66

PM7_COSMO_Volue_cubic_ang 408.06

PM7_Electron_Affinity_ev 3.976

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 5.335

PM7_Global_Hardness_ev 2.6675

PM7_Global_Softness_ev 0.37488284910965325

PM7_Chemical_Potential_ev -6.6435

PM7_Electronigativity_ev 6.6435

PM7_Back_Donation_Energy_ev -0.666875

PM7_Electrophilicity_ev 8.272932005623243

OPENEYE_Name 10-(3-piperazin-4-ium-1-ylpropyl)phenothiazine

SMILES c1ccc2c(c1)N(c3ccccc3S2)CCCN4CC[NH2+]CC4

Canonical_SMILES C(CN1c2ccccc2Sc2c1cccc2)CN1CC[NH2+]CC1

InChI 1/C19H23N3S/c1-3-8-18-16(6-1)22(17-7-2-4-9-19(17)23-18)13-5-12-21-14-10-20-11-15-21/h1-4,6-9,20H,5,10-15H2/p+1/fC19H24N3S/h20H/q+1

InChI_3D 1S/C19H23N3S/c1-3-8-18-16(6-1)22(17-7-2-4-9-19(17)23-18)13-5-12-21-14-10-20-11-15-21/h1-4,6-9,20H,5,10-15H2/p+1

AuxInfo 1/1/N:1,2,3,4,17,5,6,7,8,13,14,19,18,15,16,9,10,11,12,20,22,21,23/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCN+NNSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;s17;s17;s13s14;s9s10s18;s15s16s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;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;1.7191,6.0071,0;3.4539,6.0117,0;1.7218,5.002,0;3.4566,5.0066,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5851,6.5169,0;2.6012,.5067,0;2.5905,4.5067,0;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;1.2271,5.918,0;1.545,6.4758,0;3.6255,6.4813,0;3.9464,5.9252,0;1.5529,4.5314,0;1.2291,5.087,0;3.9488,5.0943,0;3.628,4.5369,0;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;2.262,6.8984,0;2.9062,6.9001,0;

Duplicates ChEBI187602_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187602_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187602_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187602_p7.sdf

Formula	C₁₉H₂₄N₃S
MW	326.48
InChIKey	YWSUKAVVJWNXMP-BPZPQRBCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	4.1305
PSA	48.39
MR	109.163
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.73422
PM7_Total_Energy_ev	-3385.77016
PM7_Electronic_Energy_ev	-27862.64562
PM7_Dipole_Debye	28.70381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-3.976
PM7_COSMO_Area_square_ang	344.66
PM7_COSMO_Volue_cubic_ang	408.06
PM7_Electron_Affinity_ev	3.976
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	5.335
PM7_Global_Hardness_ev	2.6675
PM7_Global_Softness_ev	0.37488284910965325
PM7_Chemical_Potential_ev	-6.6435
PM7_Electronigativity_ev	6.6435
PM7_Back_Donation_Energy_ev	-0.666875
PM7_Electrophilicity_ev	8.272932005623243
OPENEYE_Name	10-(3-piperazin-4-ium-1-ylpropyl)phenothiazine
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CCCN4CC[NH2+]CC4
Canonical_SMILES	C(CN1c2ccccc2Sc2c1cccc2)CN1CC[NH2+]CC1
InChI	1/C19H23N3S/c1-3-8-18-16(6-1)22(17-7-2-4-9-19(17)23-18)13-5-12-21-14-10-20-11-15-21/h1-4,6-9,20H,5,10-15H2/p+1/fC19H24N3S/h20H/q+1
InChI_3D	1S/C19H23N3S/c1-3-8-18-16(6-1)22(17-7-2-4-9-19(17)23-18)13-5-12-21-14-10-20-11-15-21/h1-4,6-9,20H,5,10-15H2/p+1
AuxInfo	1/1/N:1,2,3,4,17,5,6,7,8,13,14,19,18,15,16,9,10,11,12,20,22,21,23/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCN+NNSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;s17;s17;s13s14;s9s10s18;s15s16s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;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;1.7191,6.0071,0;3.4539,6.0117,0;1.7218,5.002,0;3.4566,5.0066,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5851,6.5169,0;2.6012,.5067,0;2.5905,4.5067,0;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;1.2271,5.918,0;1.545,6.4758,0;3.6255,6.4813,0;3.9464,5.9252,0;1.5529,4.5314,0;1.2291,5.087,0;3.9488,5.0943,0;3.628,4.5369,0;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;2.262,6.8984,0;2.9062,6.9001,0;
Duplicates	ChEBI187602_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187602_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187602_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187602_p7.sdf