CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177815_p0 (94068)

Formula C₁₇H₁₉FN₄S

MW 330.42

InChIKey JBHUBOISLBWHAR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

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 2.23

logP 3.0277

PSA 59.11

MR 107.845

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.76934

PM7_Total_Energy_ev -3730.53038

PM7_Electronic_Energy_ev -28490.85754

PM7_Dipole_Debye 3.83428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.865

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 333.35

PM7_COSMO_Volue_cubic_ang 382.74

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 7.865

PM7_Energy_Gap_ev 6.957

PM7_Global_Hardness_ev 3.4785

PM7_Global_Softness_ev 0.2874802357337933

PM7_Chemical_Potential_ev -4.3865

PM7_Electronigativity_ev 4.3865

PM7_Back_Donation_Energy_ev -0.869625

PM7_Electrophilicity_ev 2.765758552537013

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

SMILES c1cc(cc2c1Nc3c(cc(s3)C)C(=N2)N4CCN(CC4)C)F

Canonical_SMILES CN1CCN(CC1)C1=Nc2cc(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

InChI_3D 1S/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

AuxInfo 1/0/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)/rA:42nCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHH/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;/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;.8674,2.5126,0;-.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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;1.5843,-4.8887,0;

Duplicates ChEBI177815_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177815_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177815_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177815_p0.sdf

Formula	C₁₇H₁₉FN₄S
MW	330.42
InChIKey	JBHUBOISLBWHAR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
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	2.23
logP	3.0277
PSA	59.11
MR	107.845
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.76934
PM7_Total_Energy_ev	-3730.53038
PM7_Electronic_Energy_ev	-28490.85754
PM7_Dipole_Debye	3.83428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.865
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	333.35
PM7_COSMO_Volue_cubic_ang	382.74
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	7.865
PM7_Energy_Gap_ev	6.957
PM7_Global_Hardness_ev	3.4785
PM7_Global_Softness_ev	0.2874802357337933
PM7_Chemical_Potential_ev	-4.3865
PM7_Electronigativity_ev	4.3865
PM7_Back_Donation_Energy_ev	-0.869625
PM7_Electrophilicity_ev	2.765758552537013
OPENEYE_Name	7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10~{H}-thieno[2,3-b][1,5]benzodiazepine
SMILES	c1cc(cc2c1Nc3c(cc(s3)C)C(=N2)N4CCN(CC4)C)F
Canonical_SMILES	CN1CCN(CC1)C1=Nc2cc(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
InChI_3D	1S/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
AuxInfo	1/0/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)/rA:42nCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHH/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;/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;.8674,2.5126,0;-.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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;1.5843,-4.8887,0;
Duplicates	ChEBI177815_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177815_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177815_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177815_p0.sdf