CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09000_s0_p0 (8636)

Formula C₁₉H₂₁N₃S

MW 323.46

InChIKey SLFGIOIONGJGRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.42368

PSA 55.57

MR 99.591

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.75743

PM7_Total_Energy_ev -3351.66364

PM7_Electronic_Energy_ev -27330.03337

PM7_Dipole_Debye 4.87889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.865

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 340.7

PM7_COSMO_Volue_cubic_ang 409.8

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 7.865

PM7_Energy_Gap_ev 6.972

PM7_Global_Hardness_ev 3.486

PM7_Global_Softness_ev 0.2868617326448652

PM7_Chemical_Potential_ev -4.379

PM7_Electronigativity_ev 4.379

PM7_Back_Donation_Energy_ev -0.8715

PM7_Electrophilicity_ev 2.7503788009179577

OPENEYE_Name 10-[(2~{S})-3-(dimethylamino)-2-methyl-propyl]phenothiazine-2-carbonitrile

SMILES C(#N)c1ccc2c(c1)N(c3ccccc3S2)CC(C)CN(C)C

Canonical_SMILES N#Cc1ccc2c(c1)N(C[C@H](CN(C)C)C)c1c(S2)cccc1

InChI 1/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3

InChI_3D 1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3/t14-/m0/s1

AuxInfo 1/0/N:14,15,16,2,3,5,6,4,7,8,1,18,17,19,9,10,11,12,13,20,22,21,23/E:(2,3)/rA:44cCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;d4;;s1s4d8;d5;s8;d6s10;s7d11;;;;;;s14s17s18;t1;s10s11s17;s15s16s18;s12s13;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:6.0818,.5022,0;;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;3.5959,2.5094,0;3.4552,5.009,0;1.7232,5.0044,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5959,2.5067,0;6.9481,1.0016,0;2.6012,.5067,0;2.5905,4.5067,0;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;3.5945,3.0094,0;3.5972,2.0094,0;4.0959,2.5107,0;3.7064,4.5767,0;3.204,5.4413,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.0959,2.5054,0;

Duplicates DB09000_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09000_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09000_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09000_s0_p0.sdf

Formula	C₁₉H₂₁N₃S
MW	323.46
InChIKey	SLFGIOIONGJGRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.42368
PSA	55.57
MR	99.591
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.75743
PM7_Total_Energy_ev	-3351.66364
PM7_Electronic_Energy_ev	-27330.03337
PM7_Dipole_Debye	4.87889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.865
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	340.7
PM7_COSMO_Volue_cubic_ang	409.8
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	7.865
PM7_Energy_Gap_ev	6.972
PM7_Global_Hardness_ev	3.486
PM7_Global_Softness_ev	0.2868617326448652
PM7_Chemical_Potential_ev	-4.379
PM7_Electronigativity_ev	4.379
PM7_Back_Donation_Energy_ev	-0.8715
PM7_Electrophilicity_ev	2.7503788009179577
OPENEYE_Name	10-[(2~{S})-3-(dimethylamino)-2-methyl-propyl]phenothiazine-2-carbonitrile
SMILES	C(#N)c1ccc2c(c1)N(c3ccccc3S2)CC(C)CN(C)C
Canonical_SMILES	N#Cc1ccc2c(c1)N(C[C@H](CN(C)C)C)c1c(S2)cccc1
InChI	1/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3
InChI_3D	1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3/t14-/m0/s1
AuxInfo	1/0/N:14,15,16,2,3,5,6,4,7,8,1,18,17,19,9,10,11,12,13,20,22,21,23/E:(2,3)/rA:44cCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;d4;;s1s4d8;d5;s8;d6s10;s7d11;;;;;;s14s17s18;t1;s10s11s17;s15s16s18;s12s13;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:6.0818,.5022,0;;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;3.5959,2.5094,0;3.4552,5.009,0;1.7232,5.0044,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5959,2.5067,0;6.9481,1.0016,0;2.6012,.5067,0;2.5905,4.5067,0;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;3.5945,3.0094,0;3.5972,2.0094,0;4.0959,2.5107,0;3.7064,4.5767,0;3.204,5.4413,0;3.8875,5.2602,0;1.972,5.438,0;1.4743,4.5707,0;1.2895,5.2532,0;2.0985,1.5054,0;3.0985,1.508,0;2.0932,3.5054,0;3.0932,3.508,0;2.0959,2.5054,0;
Duplicates	DB09000_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09000_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09000_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09000_s0_p0.sdf