CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08698_p0 (8321)

Formula C₂₂H₁₉N₃OS

MW 373.47

InChIKey BKSGACYTXOQQNI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 2.856

PSA 76.43

MR 120.778

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.13983

PM7_Total_Energy_ev -3986.16242

PM7_Electronic_Energy_ev -34080.66165

PM7_Dipole_Debye 1.81844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 361.87

PM7_COSMO_Volue_cubic_ang 438.52

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.5529838021396802

OPENEYE_Name 1-[(3~{S})-5-phenyl-3-(2-thienyl)-3~{H}-1,4-benzodiazepin-2-yl]azetidin-3-ol

SMILES c1ccc(cc1)C2=NC(C(=Nc3c2cccc3)N4CC(C4)O)c5cccs5

Canonical_SMILES O[C@@H]1CN(C1)C1=Nc2ccccc2C(=N[C@@H]1c1cccs1)c1ccccc1

InChI 1/C22H19N3OS/c26-16-13-25(14-16)22-21(19-11-6-12-27-19)24-20(15-7-2-1-3-8-15)17-9-4-5-10-18(17)23-22/h1-12,16,21,26H,13-14H2

InChI_3D 1S/C22H19N3OS/c26-16-13-25(14-16)22-21(19-11-6-12-27-19)24-20(15-7-2-1-3-8-15)17-9-4-5-10-18(17)23-22/h1-12,16,21,26H,13-14H2/t21-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,19,20,13,22,14,15,16,17,21,18,23,24,25,26,27/E:(2,3)(7,8)(13,14)/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;s6;d6;d7s8;d9;d10s14;d11;s13s14;;;;s16s18;s19s20;s15d18;d17s21;s18s19s20;s22;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s22;s26;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;;-.2322,.9784,0;5.8108,-.1334,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.9648,-.2906,0;.5003,1.6662,0;4.8175,-.006,0;6.2359,.7717,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;4.6292,.9777,0;2.6022,-.0243,0;3.0873,2.1814,0;4.4523,3.4267,0;3.172,4.0271,0;3.7246,1.4039,0;4.1124,4.367,0;2.0794,2.1743,0;3.5069,.4226,0;3.5119,3.0868,0;3.7725,5.3075,0;5.5103,1.4604,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;-.3639,-.3429,0;-.711,1.1223,0;6.0515,-.5716,0;1.3232,-2.0475,0;3.9255,-2.0188,0;1.081,-.7769,0;.3855,2.1528,0;4.475,-.3703,0;6.7272,.8643,0;4.9225,3.5966,0;4.6223,2.9564,0;2.7018,3.8572,0;3.0021,4.4974,0;4.032,1.7982,0;4.5826,4.537,0;4.0947,5.6898,0;

Duplicates DB08698_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08698_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08698_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08698_p0.sdf

Formula	C₂₂H₁₉N₃OS
MW	373.47
InChIKey	BKSGACYTXOQQNI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	2.856
PSA	76.43
MR	120.778
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.13983
PM7_Total_Energy_ev	-3986.16242
PM7_Electronic_Energy_ev	-34080.66165
PM7_Dipole_Debye	1.81844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	361.87
PM7_COSMO_Volue_cubic_ang	438.52
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.5529838021396802
OPENEYE_Name	1-[(3~{S})-5-phenyl-3-(2-thienyl)-3~{H}-1,4-benzodiazepin-2-yl]azetidin-3-ol
SMILES	c1ccc(cc1)C2=NC(C(=Nc3c2cccc3)N4CC(C4)O)c5cccs5
Canonical_SMILES	O[C@@H]1CN(C1)C1=Nc2ccccc2C(=N[C@@H]1c1cccs1)c1ccccc1
InChI	1/C22H19N3OS/c26-16-13-25(14-16)22-21(19-11-6-12-27-19)24-20(15-7-2-1-3-8-15)17-9-4-5-10-18(17)23-22/h1-12,16,21,26H,13-14H2
InChI_3D	1S/C22H19N3OS/c26-16-13-25(14-16)22-21(19-11-6-12-27-19)24-20(15-7-2-1-3-8-15)17-9-4-5-10-18(17)23-22/h1-12,16,21,26H,13-14H2/t21-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,19,20,13,22,14,15,16,17,21,18,23,24,25,26,27/E:(2,3)(7,8)(13,14)/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;s6;d6;d7s8;d9;d10s14;d11;s13s14;;;;s16s18;s19s20;s15d18;d17s21;s18s19s20;s22;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s22;s26;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;;-.2322,.9784,0;5.8108,-.1334,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.9648,-.2906,0;.5003,1.6662,0;4.8175,-.006,0;6.2359,.7717,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;4.6292,.9777,0;2.6022,-.0243,0;3.0873,2.1814,0;4.4523,3.4267,0;3.172,4.0271,0;3.7246,1.4039,0;4.1124,4.367,0;2.0794,2.1743,0;3.5069,.4226,0;3.5119,3.0868,0;3.7725,5.3075,0;5.5103,1.4604,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;-.3639,-.3429,0;-.711,1.1223,0;6.0515,-.5716,0;1.3232,-2.0475,0;3.9255,-2.0188,0;1.081,-.7769,0;.3855,2.1528,0;4.475,-.3703,0;6.7272,.8643,0;4.9225,3.5966,0;4.6223,2.9564,0;2.7018,3.8572,0;3.0021,4.4974,0;4.032,1.7982,0;4.5826,4.537,0;4.0947,5.6898,0;
Duplicates	DB08698_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08698_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08698_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08698_p0.sdf