CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14719 (11986)

Formula C₁₇H₁₆N₂OS

MW 296.39

InChIKey AIZFEOPQVZBNGH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 2.99

PSA 69.7

MR 93.3487

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.78493

PM7_Total_Energy_ev -3148.16203

PM7_Electronic_Energy_ev -23609.62969

PM7_Dipole_Debye 6.04916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 297.38

PM7_COSMO_Volue_cubic_ang 344.79

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 2.9643072289156627

OPENEYE_Name 5-phenyl-1,3,6,7,8,9-hexahydrobenzothiopheno[2,3-e][1,4]diazepin-2-one

SMILES c1ccc(cc1)C2=NCC(=O)Nc3c2c4c(s3)CCCC4

Canonical_SMILES O=C1CN=C(c2c(N1)sc1c2CCCC1)c1ccccc1

InChI 1/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20)/f/h19H

InChI_3D 1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,16,17,4,5,13,14,15,6,8,9,12,7,11,10,18,19,20,21/E:(2,3)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d8;d7;s6s7;;s8;s9;s12;s13;s14s16;d11s15;s10s12;d12;s9s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.901,4.1943,0;1.7594,3.6814,0;2.5125,4.3393,0;1.1235,5.1692,0;0,3.7604,0;-.5,5.951,0;1.9527,2.7002,0;3.4588,4.0161,0;-1.1235,5.1692,0;2.899,2.377,0;3.6521,3.035,0;-.901,4.1943,0;.5,5.951,0;-.9339,6.852,0;2.1195,5.2589,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.8757,2.2062,0;1.4528,2.6903,0;3.5358,4.5102,0;3.9587,4.0261,0;-1.574,4.9523,0;-1.4352,5.5601,0;3.2884,2.0633,0;2.6577,1.9391,0;4.1184,3.2153,0;3.9107,2.607,0;.7169,6.4015,0;

Duplicates DB14719

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14719.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14719.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14719.sdf

Formula	C₁₇H₁₆N₂OS
MW	296.39
InChIKey	AIZFEOPQVZBNGH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	2.99
PSA	69.7
MR	93.3487
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.78493
PM7_Total_Energy_ev	-3148.16203
PM7_Electronic_Energy_ev	-23609.62969
PM7_Dipole_Debye	6.04916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	297.38
PM7_COSMO_Volue_cubic_ang	344.79
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	2.9643072289156627
OPENEYE_Name	5-phenyl-1,3,6,7,8,9-hexahydrobenzothiopheno[2,3-e][1,4]diazepin-2-one
SMILES	c1ccc(cc1)C2=NCC(=O)Nc3c2c4c(s3)CCCC4
Canonical_SMILES	O=C1CN=C(c2c(N1)sc1c2CCCC1)c1ccccc1
InChI	1/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20)/f/h19H
InChI_3D	1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,16,17,4,5,13,14,15,6,8,9,12,7,11,10,18,19,20,21/E:(2,3)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d8;d7;s6s7;;s8;s9;s12;s13;s14s16;d11s15;s10s12;d12;s9s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.901,4.1943,0;1.7594,3.6814,0;2.5125,4.3393,0;1.1235,5.1692,0;0,3.7604,0;-.5,5.951,0;1.9527,2.7002,0;3.4588,4.0161,0;-1.1235,5.1692,0;2.899,2.377,0;3.6521,3.035,0;-.901,4.1943,0;.5,5.951,0;-.9339,6.852,0;2.1195,5.2589,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.8757,2.2062,0;1.4528,2.6903,0;3.5358,4.5102,0;3.9587,4.0261,0;-1.574,4.9523,0;-1.4352,5.5601,0;3.2884,2.0633,0;2.6577,1.9391,0;4.1184,3.2153,0;3.9107,2.607,0;.7169,6.4015,0;
Duplicates	DB14719
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14719.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14719.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14719.sdf