CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00334_p0 (312)

Formula C₁₇H₂₀N₄S

MW 312.43

InChIKey KVWDHTXUZHCGIO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.8886

PSA 59.11

MR 107.887

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.02063

PM7_Total_Energy_ev -3278.3465

PM7_Electronic_Energy_ev -26212.05599

PM7_Dipole_Debye 2.51704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.699

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 326.06

PM7_COSMO_Volue_cubic_ang 374.01

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 7.699

PM7_Energy_Gap_ev 6.98

PM7_Global_Hardness_ev 3.49

PM7_Global_Softness_ev 0.28653295128939826

PM7_Chemical_Potential_ev -4.209

PM7_Electronigativity_ev 4.209

PM7_Back_Donation_Energy_ev -0.8725

PM7_Electrophilicity_ev 2.5380631805157594

OPENEYE_Name 2-methyl-4-(4-methylpiperazin-1-yl)-10~{H}-thieno[2,3-b][1,5]benzodiazepine

SMILES c1ccc2c(c1)N=C(c3cc(sc3N2)C)N4CCN(CC4)C

Canonical_SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2c1cc(s2)C

InChI 1/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3

InChI_3D 1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,14,15,12,13,5,9,6,7,8,11,10,18,19,21,20,22/E:(7,8)(9,10)/rA:42nCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;s6;;;s12;s13;s9;;s7d11;s8s10;s11s12s13;s14s15s17;s9s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:-1.6103,-4.7363,0;-.9868,-5.5182,0;-1.2449,-3.8054,0;.0021,-5.3691,0;2.6268,-2.1686,0;1.7684,-2.6815,0;-.2561,-3.6564,0;.3674,-4.4382,0;3.3799,-2.8265,0;1.9909,-3.6564,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.086,-2.4371,0;.8674,2.5126,0;-.0336,-2.6815,0;1.3674,-4.4382,0;.8674,-.4976,0;.8674,1.5126,0;2.9869,-3.7461,0;-2.1047,-4.8108,0;-1.1694,-5.9836,0;-1.5567,-3.4145,0;.3138,-5.76,0;2.6716,-1.6706,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.9748,-1.9497,0;5.1973,-2.9246,0;5.5735,-2.3259,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;1.5843,-4.8887,0;

Duplicates DB00334_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00334_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00334_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00334_p0.sdf

Formula	C₁₇H₂₀N₄S
MW	312.43
InChIKey	KVWDHTXUZHCGIO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.8886
PSA	59.11
MR	107.887
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.02063
PM7_Total_Energy_ev	-3278.3465
PM7_Electronic_Energy_ev	-26212.05599
PM7_Dipole_Debye	2.51704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.699
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	326.06
PM7_COSMO_Volue_cubic_ang	374.01
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	7.699
PM7_Energy_Gap_ev	6.98
PM7_Global_Hardness_ev	3.49
PM7_Global_Softness_ev	0.28653295128939826
PM7_Chemical_Potential_ev	-4.209
PM7_Electronigativity_ev	4.209
PM7_Back_Donation_Energy_ev	-0.8725
PM7_Electrophilicity_ev	2.5380631805157594
OPENEYE_Name	2-methyl-4-(4-methylpiperazin-1-yl)-10~{H}-thieno[2,3-b][1,5]benzodiazepine
SMILES	c1ccc2c(c1)N=C(c3cc(sc3N2)C)N4CCN(CC4)C
Canonical_SMILES	CN1CCN(CC1)C1=Nc2ccccc2Nc2c1cc(s2)C
InChI	1/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
InChI_3D	1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,14,15,12,13,5,9,6,7,8,11,10,18,19,21,20,22/E:(7,8)(9,10)/rA:42nCCCCCCCCCCCCCCCCCNNNNSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;s6;;;s12;s13;s9;;s7d11;s8s10;s11s12s13;s14s15s17;s9s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;/rC:-1.6103,-4.7363,0;-.9868,-5.5182,0;-1.2449,-3.8054,0;.0021,-5.3691,0;2.6268,-2.1686,0;1.7684,-2.6815,0;-.2561,-3.6564,0;.3674,-4.4382,0;3.3799,-2.8265,0;1.9909,-3.6564,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.086,-2.4371,0;.8674,2.5126,0;-.0336,-2.6815,0;1.3674,-4.4382,0;.8674,-.4976,0;.8674,1.5126,0;2.9869,-3.7461,0;-2.1047,-4.8108,0;-1.1694,-5.9836,0;-1.5567,-3.4145,0;.3138,-5.76,0;2.6716,-1.6706,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.9748,-1.9497,0;5.1973,-2.9246,0;5.5735,-2.3259,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;1.5843,-4.8887,0;
Duplicates	DB00334_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00334_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00334_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00334_p0.sdf