CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13213_p0 (10941)

Formula C₂₄H₃₁N₃OS

MW 409.59

InChIKey DVLBYTMYSMAKHP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 4.8504

PSA 52.09

MR 132.911

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.91515

PM7_Total_Energy_ev -4396.62366

PM7_Electronic_Energy_ev -40540.80041

PM7_Dipole_Debye 0.35087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.621

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 427.71

PM7_COSMO_Volue_cubic_ang 512.01

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 7.621

PM7_Energy_Gap_ev 6.888

PM7_Global_Hardness_ev 3.444

PM7_Global_Softness_ev 0.29036004645760743

PM7_Chemical_Potential_ev -4.177

PM7_Electronigativity_ev 4.177

PM7_Back_Donation_Energy_ev -0.861

PM7_Electrophilicity_ev 2.533003629500581

OPENEYE_Name 1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)CCC)CCCN4CCN(CC4)C

Canonical_SMILES CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(CC1)C)c1c(S2)cccc1

InChI 1/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3

InChI_3D 1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3

AuxInfo 1/0/N:18,19,21,1,2,22,20,4,5,3,6,24,23,14,15,16,17,7,8,9,10,13,11,12,26,27,25,28,29/E:(14,15)(16,17)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;;;s14;s15;;;s13;s18s20;;s22;s22;s9s10s23;s14s15s19;s16s17s24;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.0818,.5022,0;3.4539,6.0216,0;1.7191,6.017,0;3.4566,5.0165,0;1.7218,5.0119,0;6.0838,3.5022,0;2.5825,7.5169,0;6.0824,1.5022,0;6.0831,2.5022,0;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;6.9475,.0016,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;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;5.5838,3.5025,0;6.5838,3.5019,0;6.0842,4.0022,0;2.0825,7.5155,0;3.0825,7.5182,0;2.5811,8.0169,0;6.5824,1.5019,0;5.5824,1.5026,0;6.5831,2.5019,0;5.5831,2.5025,0;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 DB13213_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13213_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13213_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13213_p0.sdf

Formula	C₂₄H₃₁N₃OS
MW	409.59
InChIKey	DVLBYTMYSMAKHP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	4.8504
PSA	52.09
MR	132.911
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.91515
PM7_Total_Energy_ev	-4396.62366
PM7_Electronic_Energy_ev	-40540.80041
PM7_Dipole_Debye	0.35087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.621
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	427.71
PM7_COSMO_Volue_cubic_ang	512.01
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	7.621
PM7_Energy_Gap_ev	6.888
PM7_Global_Hardness_ev	3.444
PM7_Global_Softness_ev	0.29036004645760743
PM7_Chemical_Potential_ev	-4.177
PM7_Electronigativity_ev	4.177
PM7_Back_Donation_Energy_ev	-0.861
PM7_Electrophilicity_ev	2.533003629500581
OPENEYE_Name	1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)CCC)CCCN4CCN(CC4)C
Canonical_SMILES	CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(CC1)C)c1c(S2)cccc1
InChI	1/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3
InChI_3D	1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3
AuxInfo	1/0/N:18,19,21,1,2,22,20,4,5,3,6,24,23,14,15,16,17,7,8,9,10,13,11,12,26,27,25,28,29/E:(14,15)(16,17)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;s7;d5s9;s6d10;s8;;;s14;s15;;;s13;s18s20;;s22;s22;s9s10s23;s14s15s19;s16s17s24;d13;s11s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;6.0818,.5022,0;3.4539,6.0216,0;1.7191,6.017,0;3.4566,5.0165,0;1.7218,5.0119,0;6.0838,3.5022,0;2.5825,7.5169,0;6.0824,1.5022,0;6.0831,2.5022,0;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;6.9475,.0016,0;2.6038,-1.5046,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;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;5.5838,3.5025,0;6.5838,3.5019,0;6.0842,4.0022,0;2.0825,7.5155,0;3.0825,7.5182,0;2.5811,8.0169,0;6.5824,1.5019,0;5.5824,1.5026,0;6.5831,2.5019,0;5.5831,2.5025,0;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	DB13213_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13213_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13213_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13213_p0.sdf