CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190054_s0_p0 (104152)

Formula C₁₇H₂₀N₂S

MW 284.42

InChIKey NCLWFOLZGWILNT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.6007

PSA 40.57

MR 89.9747

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.56169

PM7_Total_Energy_ev -2906.82358

PM7_Electronic_Energy_ev -22802.27223

PM7_Dipole_Debye 3.30146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.547

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 300.13

PM7_COSMO_Volue_cubic_ang 362.15

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 7.547

PM7_Energy_Gap_ev 7.389

PM7_Global_Hardness_ev 3.6945

PM7_Global_Softness_ev 0.2706726214643389

PM7_Chemical_Potential_ev -3.8525

PM7_Electronigativity_ev 3.8525

PM7_Back_Donation_Energy_ev -0.923625

PM7_Electrophilicity_ev 2.008628535661118

OPENEYE_Name (2~{R})-~{N},2-dimethyl-3-phenothiazin-10-yl-propan-1-amine

SMILES c1ccc2c(c1)N(c3ccccc3S2)CC(C)CNC

Canonical_SMILES CNC[C@H](CN1c2ccccc2Sc2c1cccc2)C

InChI 1/C17H20N2S/c1-13(11-18-2)12-19-14-7-3-5-9-16(14)20-17-10-6-4-8-15(17)19/h3-10,13,18H,11-12H2,1-2H3

InChI_3D 1S/C17H20N2S/c1-13(11-18-2)12-19-14-7-3-5-9-16(14)20-17-10-6-4-8-15(17)19/h3-10,13,18H,11-12H2,1-2H3/t13-/m1/s1

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,16,15,17,9,10,11,12,19,18,20/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/rA:40cCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13s15s16;s9s10s15;s14s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s19;/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;3.5959,2.5094,0;1.7232,5.0044,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5959,2.5067,0;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;3.5945,3.0094,0;3.5972,2.0094,0;4.0959,2.5107,0;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;3.0932,3.508,0;2.0932,3.5054,0;2.0959,2.5054,0;3.0229,4.7578,0;

Duplicates ChEBI190054_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190054_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190054_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190054_s0_p0.sdf

Formula	C₁₇H₂₀N₂S
MW	284.42
InChIKey	NCLWFOLZGWILNT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.6007
PSA	40.57
MR	89.9747
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.56169
PM7_Total_Energy_ev	-2906.82358
PM7_Electronic_Energy_ev	-22802.27223
PM7_Dipole_Debye	3.30146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.547
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	300.13
PM7_COSMO_Volue_cubic_ang	362.15
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	7.547
PM7_Energy_Gap_ev	7.389
PM7_Global_Hardness_ev	3.6945
PM7_Global_Softness_ev	0.2706726214643389
PM7_Chemical_Potential_ev	-3.8525
PM7_Electronigativity_ev	3.8525
PM7_Back_Donation_Energy_ev	-0.923625
PM7_Electrophilicity_ev	2.008628535661118
OPENEYE_Name	(2~{R})-~{N},2-dimethyl-3-phenothiazin-10-yl-propan-1-amine
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CC(C)CNC
Canonical_SMILES	CNC[C@H](CN1c2ccccc2Sc2c1cccc2)C
InChI	1/C17H20N2S/c1-13(11-18-2)12-19-14-7-3-5-9-16(14)20-17-10-6-4-8-15(17)19/h3-10,13,18H,11-12H2,1-2H3
InChI_3D	1S/C17H20N2S/c1-13(11-18-2)12-19-14-7-3-5-9-16(14)20-17-10-6-4-8-15(17)19/h3-10,13,18H,11-12H2,1-2H3/t13-/m1/s1
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,16,15,17,9,10,11,12,19,18,20/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/rA:40cCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13s15s16;s9s10s15;s14s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s19;/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;3.5959,2.5094,0;1.7232,5.0044,0;2.5985,1.5067,0;2.5932,3.5067,0;2.5959,2.5067,0;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;3.5945,3.0094,0;3.5972,2.0094,0;4.0959,2.5107,0;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;3.0932,3.508,0;2.0932,3.5054,0;2.0959,2.5054,0;3.0229,4.7578,0;
Duplicates	ChEBI190054_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190054_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190054_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190054_s0_p0.sdf