CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00334_p7 (313)

Formula C₁₇H₂₂N₄S

MW 314.45

InChIKey KVWDHTXUZHCGIO-CYPRPETCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 3.317

PSA 71.8

MR 109.812

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 431.80418

PM7_Total_Energy_ev -3290.12353

PM7_Electronic_Energy_ev -26855.02112

PM7_Dipole_Debye 17.76964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.744

PM7_LUMO_Energy_ev -7.145

PM7_COSMO_Area_square_ang 333

PM7_COSMO_Volue_cubic_ang 381.06

PM7_Electron_Affinity_ev 7.145

PM7_Ionization_Energy_ev 13.744

PM7_Energy_Gap_ev 6.599

PM7_Global_Hardness_ev 3.2995

PM7_Global_Softness_ev 0.30307622367025305

PM7_Chemical_Potential_ev -10.4445

PM7_Electronigativity_ev 10.4445

PM7_Back_Donation_Energy_ev -0.824875

PM7_Electrophilicity_ev 16.53092593574784

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

SMILES c1ccc2c(c1)[NH+]=C(c3cc(sc3N2)C)N4CC[NH+](CC4)C

Canonical_SMILES C[N@@H+]1CCN(CC1)C1=[NH]c2ccccc2Nc2c1cc(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/p+2/fC17H22N4S/h18,20H/q+2

InChI_3D 1S/C17H21N4S/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/h3-6,11,18-19H,7-10H2,1-2H3/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCN+NNN+SHHHHHHHHHHHHHHHHHHHHHH/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;s18;s21;/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;-.2601,2.851,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.5843,-4.8887,0;-.4245,-2.3697,0;1.1895,1.895,0;

Duplicates DB00334_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00334_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00334_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00334_p7.sdf

Formula	C₁₇H₂₂N₄S
MW	314.45
InChIKey	KVWDHTXUZHCGIO-CYPRPETCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	3.317
PSA	71.8
MR	109.812
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	431.80418
PM7_Total_Energy_ev	-3290.12353
PM7_Electronic_Energy_ev	-26855.02112
PM7_Dipole_Debye	17.76964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.744
PM7_LUMO_Energy_ev	-7.145
PM7_COSMO_Area_square_ang	333
PM7_COSMO_Volue_cubic_ang	381.06
PM7_Electron_Affinity_ev	7.145
PM7_Ionization_Energy_ev	13.744
PM7_Energy_Gap_ev	6.599
PM7_Global_Hardness_ev	3.2995
PM7_Global_Softness_ev	0.30307622367025305
PM7_Chemical_Potential_ev	-10.4445
PM7_Electronigativity_ev	10.4445
PM7_Back_Donation_Energy_ev	-0.824875
PM7_Electrophilicity_ev	16.53092593574784
OPENEYE_Name	2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10~{H}-thieno[2,3-b][1,5]benzodiazepin-5-ium
SMILES	c1ccc2c(c1)[NH+]=C(c3cc(sc3N2)C)N4CC[NH+](CC4)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)C1=[NH]c2ccccc2Nc2c1cc(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/p+2/fC17H22N4S/h18,20H/q+2
InChI_3D	1S/C17H21N4S/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/h3-6,11,18-19H,7-10H2,1-2H3/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCN+NNN+SHHHHHHHHHHHHHHHHHHHHHH/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;s18;s21;/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;-.2601,2.851,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.5843,-4.8887,0;-.4245,-2.3697,0;1.1895,1.895,0;
Duplicates	DB00334_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00334_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00334_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00334_p7.sdf