CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00372_p7 (360)

Formula C₂₂H₃₀N₃S₂

MW 400.62

InChIKey XCTYLCDETUVOIP-RZSBXPRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 5.1938

PSA 61.52

MR 130.593

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.85594

PM7_Total_Energy_ev -4012.74287

PM7_Electronic_Energy_ev -36615.76529

PM7_Dipole_Debye 13.67747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.783

PM7_LUMO_Energy_ev -3.66

PM7_COSMO_Area_square_ang 409.42

PM7_COSMO_Volue_cubic_ang 493.19

PM7_Electron_Affinity_ev 3.66

PM7_Ionization_Energy_ev 9.783

PM7_Energy_Gap_ev 6.123

PM7_Global_Hardness_ev 3.0615

PM7_Global_Softness_ev 0.32663726931242854

PM7_Chemical_Potential_ev -6.7215

PM7_Electronigativity_ev 6.7215

PM7_Back_Donation_Energy_ev -0.765375

PM7_Electrophilicity_ev 7.378501102400784

OPENEYE_Name 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine

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

Canonical_SMILES CCSc1ccc2c(c1)N(CCC[NH+]1CCN(CC1)C)c1c(S2)cccc1

InChI 1/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3/p+1/fC22H30N3S2/h24H/q+1

InChI_3D 1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,22,1,2,19,3,4,6,5,21,20,13,14,15,16,7,12,8,9,10,11,24,25,23,27,26/E:(13,14)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNN+SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;s13;s14;;;;s19;s19;s17;s8s9s20;s13s14s18;s15s16s21;s10s11;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;4.2248,5.8591,0;2.895,6.9732,0;3.5793,5.0886,0;2.2496,6.2028,0;6.0831,2.5022,0;4.5217,7.5641,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;6.0824,1.5022,0;2.6012,.5067,0;3.8795,6.7975,0;2.5885,5.2567,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;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;5.5831,2.5026,0;6.5831,2.5019,0;6.0835,3.0022,0;4.1384,7.8852,0;4.905,7.243,0;4.8428,7.9473,0;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;5.5824,1.5026,0;6.5824,1.5019,0;2.096,5.1704,0;

Duplicates DB00372_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00372_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00372_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00372_p7.sdf

Formula	C₂₂H₃₀N₃S₂
MW	400.62
InChIKey	XCTYLCDETUVOIP-RZSBXPRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	5.1938
PSA	61.52
MR	130.593
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.85594
PM7_Total_Energy_ev	-4012.74287
PM7_Electronic_Energy_ev	-36615.76529
PM7_Dipole_Debye	13.67747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.783
PM7_LUMO_Energy_ev	-3.66
PM7_COSMO_Area_square_ang	409.42
PM7_COSMO_Volue_cubic_ang	493.19
PM7_Electron_Affinity_ev	3.66
PM7_Ionization_Energy_ev	9.783
PM7_Energy_Gap_ev	6.123
PM7_Global_Hardness_ev	3.0615
PM7_Global_Softness_ev	0.32663726931242854
PM7_Chemical_Potential_ev	-6.7215
PM7_Electronigativity_ev	6.7215
PM7_Back_Donation_Energy_ev	-0.765375
PM7_Electrophilicity_ev	7.378501102400784
OPENEYE_Name	2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine
SMILES	c1ccc2c(c1)N(c3cc(ccc3S2)SCC)CCC[NH+]4CCN(CC4)C
Canonical_SMILES	CCSc1ccc2c(c1)N(CCC[NH+]1CCN(CC1)C)c1c(S2)cccc1
InChI	1/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3/p+1/fC22H30N3S2/h24H/q+1
InChI_3D	1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,22,1,2,19,3,4,6,5,21,20,13,14,15,16,7,12,8,9,10,11,24,25,23,27,26/E:(13,14)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNN+SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;s13;s14;;;;s19;s19;s17;s8s9s20;s13s14s18;s15s16s21;s10s11;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2154,.0028,0;4.2248,5.8591,0;2.895,6.9732,0;3.5793,5.0886,0;2.2496,6.2028,0;6.0831,2.5022,0;4.5217,7.5641,0;2.5959,2.5067,0;2.5985,1.5067,0;2.5932,3.5067,0;6.0824,1.5022,0;2.6012,.5067,0;3.8795,6.7975,0;2.5885,5.2567,0;2.6038,-1.5046,0;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;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;5.5831,2.5026,0;6.5831,2.5019,0;6.0835,3.0022,0;4.1384,7.8852,0;4.905,7.243,0;4.8428,7.9473,0;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;5.5824,1.5026,0;6.5824,1.5019,0;2.096,5.1704,0;
Duplicates	DB00372_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00372_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00372_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00372_p7.sdf