CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09167_p0 (8793)

Formula C₁₉H₂₁NS

MW 295.44

InChIKey PHTUQLWOUWZIMZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 4.6757

PSA 28.54

MR 92.91

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.43123

PM7_Total_Energy_ev -2979.45954

PM7_Electronic_Energy_ev -23377.04744

PM7_Dipole_Debye 2.27716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.276

PM7_LUMO_Energy_ev -0.233

PM7_COSMO_Area_square_ang 322.22

PM7_COSMO_Volue_cubic_ang 378.37

PM7_Electron_Affinity_ev 0.233

PM7_Ionization_Energy_ev 8.276

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -4.2545

PM7_Electronigativity_ev 4.2545

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 2.2504998445853537

OPENEYE_Name (3~{E})-3-(6~{H}-benzo[c][1]benzothiepin-11-ylidene)-~{N},~{N}-dimethyl-propan-1-amine

SMILES c1ccc2c(c1)C(=CCCN(C)C)c3ccccc3SC2

Canonical_SMILES CN(CC/C=C1/c2ccccc2SCc2c1cccc2)C

InChI 1/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3

InChI_3D 1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+

AuxInfo 1/0/N:16,17,3,1,2,4,18,7,5,6,14,8,19,15,11,9,13,10,12,20,21/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;w13;s11;;;s14;s18;s16s17s19;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:-.2102,-.9833,0;-5.4299,-1.0265,0;;-5.6612,-.0428,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-.7466,.6767,0;-4.9235,.647,0;-1.9095,-.62,0;-3.73,-.6268,0;-1.6992,.3634,0;-3.9613,.3569,0;-2.8166,-1.0582,0;-2.8089,-2.8082,0;-2.3279,1.1516,0;-5.396,-5.3196,0;-6.2686,-3.8234,0;-3.6727,-3.312,0;-4.5366,-3.8158,0;-5.4004,-4.3196,0;-3.332,1.1502,0;.1605,-1.3188,0;-5.7945,-1.3686,0;.4759,.1535,0;-6.1397,.1021,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-.6427,1.1658,0;-5.0373,1.1339,0;-2.3748,-3.0563,0;-2.4396,1.639,0;-1.8775,1.3688,0;-4.896,-5.3174,0;-5.896,-5.3218,0;-5.3938,-5.8196,0;-6.5167,-4.2575,0;-6.0205,-3.3893,0;-6.7027,-3.5753,0;-3.4208,-3.7439,0;-3.9246,-2.8801,0;-4.2847,-4.2477,0;-4.7885,-3.3839,0;

Duplicates DB09167_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09167_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09167_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09167_p0.sdf

Formula	C₁₉H₂₁NS
MW	295.44
InChIKey	PHTUQLWOUWZIMZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	4.6757
PSA	28.54
MR	92.91
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.43123
PM7_Total_Energy_ev	-2979.45954
PM7_Electronic_Energy_ev	-23377.04744
PM7_Dipole_Debye	2.27716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.276
PM7_LUMO_Energy_ev	-0.233
PM7_COSMO_Area_square_ang	322.22
PM7_COSMO_Volue_cubic_ang	378.37
PM7_Electron_Affinity_ev	0.233
PM7_Ionization_Energy_ev	8.276
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-4.2545
PM7_Electronigativity_ev	4.2545
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	2.2504998445853537
OPENEYE_Name	(3~{E})-3-(6~{H}-benzo[c][1]benzothiepin-11-ylidene)-~{N},~{N}-dimethyl-propan-1-amine
SMILES	c1ccc2c(c1)C(=CCCN(C)C)c3ccccc3SC2
Canonical_SMILES	CN(CC/C=C1/c2ccccc2SCc2c1cccc2)C
InChI	1/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3
InChI_3D	1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
AuxInfo	1/0/N:16,17,3,1,2,4,18,7,5,6,14,8,19,15,11,9,13,10,12,20,21/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;w13;s11;;;s14;s18;s16s17s19;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:-.2102,-.9833,0;-5.4299,-1.0265,0;;-5.6612,-.0428,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-.7466,.6767,0;-4.9235,.647,0;-1.9095,-.62,0;-3.73,-.6268,0;-1.6992,.3634,0;-3.9613,.3569,0;-2.8166,-1.0582,0;-2.8089,-2.8082,0;-2.3279,1.1516,0;-5.396,-5.3196,0;-6.2686,-3.8234,0;-3.6727,-3.312,0;-4.5366,-3.8158,0;-5.4004,-4.3196,0;-3.332,1.1502,0;.1605,-1.3188,0;-5.7945,-1.3686,0;.4759,.1535,0;-6.1397,.1021,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-.6427,1.1658,0;-5.0373,1.1339,0;-2.3748,-3.0563,0;-2.4396,1.639,0;-1.8775,1.3688,0;-4.896,-5.3174,0;-5.896,-5.3218,0;-5.3938,-5.8196,0;-6.5167,-4.2575,0;-6.0205,-3.3893,0;-6.7027,-3.5753,0;-3.4208,-3.7439,0;-3.9246,-2.8801,0;-4.2847,-4.2477,0;-4.7885,-3.3839,0;
Duplicates	DB09167_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09167_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09167_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09167_p0.sdf