CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08698_p7 (8322)

Formula C₂₂H₂₀N₃OS

MW 374.48

InChIKey BKSGACYTXOQQNI-NGSUNNBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.0702

PSA 87.92

MR 121.741

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 245.86283

PM7_Total_Energy_ev -3993.77071

PM7_Electronic_Energy_ev -34402.27666

PM7_Dipole_Debye 7.62483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.684

PM7_LUMO_Energy_ev -4.343

PM7_COSMO_Area_square_ang 367.06

PM7_COSMO_Volue_cubic_ang 443.36

PM7_Electron_Affinity_ev 4.343

PM7_Ionization_Energy_ev 11.684

PM7_Energy_Gap_ev 7.341

PM7_Global_Hardness_ev 3.6705

PM7_Global_Softness_ev 0.27244244653316985

PM7_Chemical_Potential_ev -8.0135

PM7_Electronigativity_ev 8.0135

PM7_Back_Donation_Energy_ev -0.917625

PM7_Electrophilicity_ev 8.747606899604959

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

SMILES c1ccc(cc1)C2=NC(C(=[NH+]c3c2cccc3)N4CC(C4)O)c5cccs5

Canonical_SMILES O[C@@H]1CN(C1)C1=[NH]c2ccccc2C(=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/p+1/fC22H20N3OS/h23H/q+1

InChI_3D 1S/C22H20N3OS/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/h1-12,16,21,23,26H,13-14H2/t21-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCN+NNOSHHHHHHHHHHHHHHHHHHHH/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;s23;/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;1.8587,2.6229,0;

Duplicates DB08698_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08698_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08698_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08698_p7.sdf

Formula	C₂₂H₂₀N₃OS
MW	374.48
InChIKey	BKSGACYTXOQQNI-NGSUNNBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.0702
PSA	87.92
MR	121.741
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	245.86283
PM7_Total_Energy_ev	-3993.77071
PM7_Electronic_Energy_ev	-34402.27666
PM7_Dipole_Debye	7.62483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.684
PM7_LUMO_Energy_ev	-4.343
PM7_COSMO_Area_square_ang	367.06
PM7_COSMO_Volue_cubic_ang	443.36
PM7_Electron_Affinity_ev	4.343
PM7_Ionization_Energy_ev	11.684
PM7_Energy_Gap_ev	7.341
PM7_Global_Hardness_ev	3.6705
PM7_Global_Softness_ev	0.27244244653316985
PM7_Chemical_Potential_ev	-8.0135
PM7_Electronigativity_ev	8.0135
PM7_Back_Donation_Energy_ev	-0.917625
PM7_Electrophilicity_ev	8.747606899604959
OPENEYE_Name	1-[(3~{S})-5-phenyl-3-(2-thienyl)-3~{H}-1,4-benzodiazepin-1-ium-2-yl]azetidin-3-ol
SMILES	c1ccc(cc1)C2=NC(C(=[NH+]c3c2cccc3)N4CC(C4)O)c5cccs5
Canonical_SMILES	O[C@@H]1CN(C1)C1=[NH]c2ccccc2C(=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/p+1/fC22H20N3OS/h23H/q+1
InChI_3D	1S/C22H20N3OS/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/h1-12,16,21,23,26H,13-14H2/t21-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCN+NNOSHHHHHHHHHHHHHHHHHHHH/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;s23;/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;1.8587,2.6229,0;
Duplicates	DB08698_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08698_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08698_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08698_p7.sdf