CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177815_p7 (94069)

Formula C₁₇H₂₁FN₄S

MW 332.44

InChIKey JBHUBOISLBWHAR-RWAXCKQKNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 23

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 2.23

logP 3.4561

PSA 71.8

MR 109.77

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 390.71578

PM7_Total_Energy_ev -3742.08417

PM7_Electronic_Energy_ev -29111.46043

PM7_Dipole_Debye 20.13747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.842

PM7_LUMO_Energy_ev -7.313

PM7_COSMO_Area_square_ang 340.88

PM7_COSMO_Volue_cubic_ang 389.93

PM7_Electron_Affinity_ev 7.313

PM7_Ionization_Energy_ev 13.842

PM7_Energy_Gap_ev 6.529

PM7_Global_Hardness_ev 3.2645

PM7_Global_Softness_ev 0.3063256241384592

PM7_Chemical_Potential_ev -10.5775

PM7_Electronigativity_ev 10.5775

PM7_Back_Donation_Energy_ev -0.816125

PM7_Electrophilicity_ev 17.136392441415225

OPENEYE_Name 7-fluoro-2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10~{H}-thieno[2,3-b][1,5]benzodiazepin-5-ium

SMILES c1cc(cc2c1Nc3c(cc(s3)C)C(=[NH+]2)N4CC[NH+](CC4)C)F

Canonical_SMILES C[N@@H+]1CCN(CC1)C1=[NH]c2cc(F)ccc2Nc2c1cc(s2)C

InChI 1/C17H19FN4S/c1-11-9-13-16(22-7-5-21(2)6-8-22)19-15-10-12(18)3-4-14(15)20-17(13)23-11/h3-4,9-10,20H,5-8H2,1-2H3/p+2/fC17H21FN4S/h19,21H/q+2

InChI_3D 1S/C17H20FN4S/c1-11-9-13-16(22-7-5-21(2)6-8-22)19-15-10-12(18)3-4-14(15)20-17(13)23-11/h3-4,9-10,19-20H,5-8H2,1-2H3/p+1

AuxInfo 1/1/N:16,17,2,1,14,15,12,13,3,4,9,8,5,7,6,11,10,22,18,19,21,20,23/E:(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCN+NNN+FSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;s1d6;s2d4;d3;d5;s5;;;s12;s13;s9;;s6d11;s7s10;s11s12s13;s14s15s17;s8;s9s10;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s18;s21;/rC:.0021,-5.3691,0;-.9868,-5.5182,0;2.6268,-2.1686,0;-1.2449,-3.8054,0;1.7684,-2.6815,0;-.2561,-3.6564,0;.3674,-4.4382,0;-1.6103,-4.7363,0;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;-2.5991,-4.8854,0;2.9869,-3.7461,0;.3138,-5.76,0;-1.1694,-5.9836,0;2.6716,-1.6706,0;-1.5567,-3.4145,0;-.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 ChEBI177815_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177815_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177815_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177815_p7.sdf

Formula	C₁₇H₂₁FN₄S
MW	332.44
InChIKey	JBHUBOISLBWHAR-RWAXCKQKNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	23
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	2.23
logP	3.4561
PSA	71.8
MR	109.77
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	390.71578
PM7_Total_Energy_ev	-3742.08417
PM7_Electronic_Energy_ev	-29111.46043
PM7_Dipole_Debye	20.13747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.842
PM7_LUMO_Energy_ev	-7.313
PM7_COSMO_Area_square_ang	340.88
PM7_COSMO_Volue_cubic_ang	389.93
PM7_Electron_Affinity_ev	7.313
PM7_Ionization_Energy_ev	13.842
PM7_Energy_Gap_ev	6.529
PM7_Global_Hardness_ev	3.2645
PM7_Global_Softness_ev	0.3063256241384592
PM7_Chemical_Potential_ev	-10.5775
PM7_Electronigativity_ev	10.5775
PM7_Back_Donation_Energy_ev	-0.816125
PM7_Electrophilicity_ev	17.136392441415225
OPENEYE_Name	7-fluoro-2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10~{H}-thieno[2,3-b][1,5]benzodiazepin-5-ium
SMILES	c1cc(cc2c1Nc3c(cc(s3)C)C(=[NH+]2)N4CC[NH+](CC4)C)F
Canonical_SMILES	C[N@@H+]1CCN(CC1)C1=[NH]c2cc(F)ccc2Nc2c1cc(s2)C
InChI	1/C17H19FN4S/c1-11-9-13-16(22-7-5-21(2)6-8-22)19-15-10-12(18)3-4-14(15)20-17(13)23-11/h3-4,9-10,20H,5-8H2,1-2H3/p+2/fC17H21FN4S/h19,21H/q+2
InChI_3D	1S/C17H20FN4S/c1-11-9-13-16(22-7-5-21(2)6-8-22)19-15-10-12(18)3-4-14(15)20-17(13)23-11/h3-4,9-10,19-20H,5-8H2,1-2H3/p+1
AuxInfo	1/1/N:16,17,2,1,14,15,12,13,3,4,9,8,5,7,6,11,10,22,18,19,21,20,23/E:(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCN+NNN+FSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;s1d6;s2d4;d3;d5;s5;;;s12;s13;s9;;s6d11;s7s10;s11s12s13;s14s15s17;s8;s9s10;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s19;s18;s21;/rC:.0021,-5.3691,0;-.9868,-5.5182,0;2.6268,-2.1686,0;-1.2449,-3.8054,0;1.7684,-2.6815,0;-.2561,-3.6564,0;.3674,-4.4382,0;-1.6103,-4.7363,0;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;-2.5991,-4.8854,0;2.9869,-3.7461,0;.3138,-5.76,0;-1.1694,-5.9836,0;2.6716,-1.6706,0;-1.5567,-3.4145,0;-.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	ChEBI177815_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177815_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177815_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177815_p7.sdf