CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13213_p7 (10942)

Formula C₂₄H₃₂N₃OS

MW 410.6

InChIKey DVLBYTMYSMAKHP-DIGZOAMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

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 4.1

logP 5.0646

PSA 53.29

MR 133.873

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.48167

PM7_Total_Energy_ev -4404.16794

PM7_Electronic_Energy_ev -41208.01459

PM7_Dipole_Debye 11.86041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.981

PM7_LUMO_Energy_ev -3.459

PM7_COSMO_Area_square_ang 427.17

PM7_COSMO_Volue_cubic_ang 515.48

PM7_Electron_Affinity_ev 3.459

PM7_Ionization_Energy_ev 9.981

PM7_Energy_Gap_ev 6.522

PM7_Global_Hardness_ev 3.261

PM7_Global_Softness_ev 0.306654400490647

PM7_Chemical_Potential_ev -6.72

PM7_Electronigativity_ev 6.72

PM7_Back_Donation_Energy_ev -0.81525

PM7_Electrophilicity_ev 6.924011039558418

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

SMILES c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)CCC)CCC[NH+]4CCN(CC4)C

Canonical_SMILES CCCC(=O)c1ccc2c(c1)N(CCC[NH+]1CCN(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/p+1/fC24H32N3OS/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;4.2248,5.8591,0;2.895,6.9732,0;3.5793,5.0886,0;2.2496,6.2028,0;6.0838,3.5022,0;4.5217,7.5641,0;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;3.8795,6.7975,0;2.5885,5.2567,0;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;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;5.5838,3.5025,0;6.5838,3.5019,0;6.0842,4.0022,0;4.1384,7.8852,0;4.905,7.243,0;4.8428,7.9473,0;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;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.096,5.1704,0;

Duplicates DB13213_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13213_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13213_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13213_p7.sdf

Formula	C₂₄H₃₂N₃OS
MW	410.6
InChIKey	DVLBYTMYSMAKHP-DIGZOAMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
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	4.1
logP	5.0646
PSA	53.29
MR	133.873
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.48167
PM7_Total_Energy_ev	-4404.16794
PM7_Electronic_Energy_ev	-41208.01459
PM7_Dipole_Debye	11.86041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.981
PM7_LUMO_Energy_ev	-3.459
PM7_COSMO_Area_square_ang	427.17
PM7_COSMO_Volue_cubic_ang	515.48
PM7_Electron_Affinity_ev	3.459
PM7_Ionization_Energy_ev	9.981
PM7_Energy_Gap_ev	6.522
PM7_Global_Hardness_ev	3.261
PM7_Global_Softness_ev	0.306654400490647
PM7_Chemical_Potential_ev	-6.72
PM7_Electronigativity_ev	6.72
PM7_Back_Donation_Energy_ev	-0.81525
PM7_Electrophilicity_ev	6.924011039558418
OPENEYE_Name	1-[10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazin-2-yl]butan-1-one
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)C(=O)CCC)CCC[NH+]4CCN(CC4)C
Canonical_SMILES	CCCC(=O)c1ccc2c(c1)N(CCC[NH+]1CCN(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/p+1/fC24H32N3OS/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;4.2248,5.8591,0;2.895,6.9732,0;3.5793,5.0886,0;2.2496,6.2028,0;6.0838,3.5022,0;4.5217,7.5641,0;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;3.8795,6.7975,0;2.5885,5.2567,0;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;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;5.5838,3.5025,0;6.5838,3.5019,0;6.0842,4.0022,0;4.1384,7.8852,0;4.905,7.243,0;4.8428,7.9473,0;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;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.096,5.1704,0;
Duplicates	DB13213_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13213_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13213_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13213_p7.sdf