CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192517_t0 (2534906)

Formula C₁₈H₂₁FN₄O₇S

MW 456.45

InChIKey OQDKYJBFAREBIO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 11

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.34

logP 3.1749

PSA 147.08

MR 114.042

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.32294

PM7_Total_Energy_ev -5943.99385

PM7_Electronic_Energy_ev -52130.24859

PM7_Dipole_Debye 6.48166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -1.599

PM7_COSMO_Area_square_ang 372.36

PM7_COSMO_Volue_cubic_ang 487.06

PM7_Electron_Affinity_ev 1.599

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -5.5105

PM7_Electronigativity_ev 5.5105

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 3.881581266777451

OPENEYE_Name 2-nitrooxyethyl (3~{S},4~{R})-4-[(4-fluoro-5-isoquinolyl)sulfonyl]-3-methyl-1,4-diazepane-1-carboxylate

SMILES c1cc2cncc(c2c(c1)S(=O)(=O)N3CCCN(CC3C)C(=O)OCCO[N+](=O)[O-])F

Canonical_SMILES O[N](=O)OCCOC(=O)N1CCCN([C@H](C1)C)S(=O)(=O)c1cccc2c1c(F)cnc2

InChI 1/C18H21FN4O7S/c1-13-12-21(18(24)29-8-9-30-23(25)26)6-3-7-22(13)31(27,28)16-5-2-4-14-10-20-11-15(19)17(14)16/h2,4-5,10-11,13H,3,6-9,12H2,1H3

InChI_3D 1S/C18H22FN4O7S/c1-13-12-21(18(24)29-8-9-30-23(25)26)6-3-7-22(13)31(27,28)16-5-2-4-14-10-20-11-15(19)17(14)16/h2,4-5,10-11,13H,3,6-9,12H2,1H3,(H,25,26)/t13-/m0/s1

AuxInfo 1/0/N:16,1,11,2,3,12,13,17,18,4,5,14,15,6,8,9,7,10,30,19,20,21,22,24,23,25,26,27,28,29,31/E:(25,26)(27,28)/CRV:23.5,31.6/rA:52cCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;s5d7;d3s7;;;s11;s11;;s14;s15;;s17;s4d5;s10s12s14;s13s15;;s22;d10;d22;;;s10s17;s18s22;s8;s9s21d26d27;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;/rC:0,1.0089,0;.8707,1.5185,0;;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;2.6039,-.5053,0;.8707,-.4993,0;-.0589,-6.3534,0;1.9995,-4.6593,0;1.3724,-5.447,0;1.7792,-3.6806,0;-.2567,-4.665,0;-.0335,-3.6838,0;-1.7835,-3.6834,0;-1.4871,-7.3333,0;-1.9183,-8.2355,0;3.4848,1.0014,0;.3724,-5.4512,0;.8736,-3.2493,0;-3.3466,-9.2154,0;-3.7778,-10.1177,0;.5069,-7.178,0;-3.9123,-8.3908,0;-.1282,-1.5004,0;1.8718,-1.4982,0;-1.0558,-6.4311,0;-2.3496,-9.1378,0;2.5983,-1.5053,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.614,2.0125,0;3.9121,-.2597,0;2.3111,-5.0503,0;2.4503,-4.4431,0;1.2626,-5.9348,0;1.8233,-5.6631,0;2.2792,-3.6809,0;1.8896,-3.193,0;-.7074,-4.4485,0;-.5679,-5.0563,0;-.1442,-3.1962,0;-1.7834,-3.1834,0;-2.2835,-3.6832,0;-1.7836,-4.1834,0;-1.036,-7.5489,0;-1.9382,-7.1177,0;-2.3694,-8.0199,0;-1.4672,-8.4512,0;

Duplicates CHEMBL5192517_t0;CHEMBL5192517_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192517_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192517_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192517_t0.sdf

Formula	C₁₈H₂₁FN₄O₇S
MW	456.45
InChIKey	OQDKYJBFAREBIO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	11
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.34
logP	3.1749
PSA	147.08
MR	114.042
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.32294
PM7_Total_Energy_ev	-5943.99385
PM7_Electronic_Energy_ev	-52130.24859
PM7_Dipole_Debye	6.48166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-1.599
PM7_COSMO_Area_square_ang	372.36
PM7_COSMO_Volue_cubic_ang	487.06
PM7_Electron_Affinity_ev	1.599
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-5.5105
PM7_Electronigativity_ev	5.5105
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	3.881581266777451
OPENEYE_Name	2-nitrooxyethyl (3~{S},4~{R})-4-[(4-fluoro-5-isoquinolyl)sulfonyl]-3-methyl-1,4-diazepane-1-carboxylate
SMILES	c1cc2cncc(c2c(c1)S(=O)(=O)N3CCCN(CC3C)C(=O)OCCO[N+](=O)[O-])F
Canonical_SMILES	O[N](=O)OCCOC(=O)N1CCCN([C@H](C1)C)S(=O)(=O)c1cccc2c1c(F)cnc2
InChI	1/C18H21FN4O7S/c1-13-12-21(18(24)29-8-9-30-23(25)26)6-3-7-22(13)31(27,28)16-5-2-4-14-10-20-11-15(19)17(14)16/h2,4-5,10-11,13H,3,6-9,12H2,1H3
InChI_3D	1S/C18H22FN4O7S/c1-13-12-21(18(24)29-8-9-30-23(25)26)6-3-7-22(13)31(27,28)16-5-2-4-14-10-20-11-15(19)17(14)16/h2,4-5,10-11,13H,3,6-9,12H2,1H3,(H,25,26)/t13-/m0/s1
AuxInfo	1/0/N:16,1,11,2,3,12,13,17,18,4,5,14,15,6,8,9,7,10,30,19,20,21,22,24,23,25,26,27,28,29,31/E:(25,26)(27,28)/CRV:23.5,31.6/rA:52cCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;s5d7;d3s7;;;s11;s11;;s14;s15;;s17;s4d5;s10s12s14;s13s15;;s22;d10;d22;;;s10s17;s18s22;s8;s9s21d26d27;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;/rC:0,1.0089,0;.8707,1.5185,0;;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;2.6039,-.5053,0;.8707,-.4993,0;-.0589,-6.3534,0;1.9995,-4.6593,0;1.3724,-5.447,0;1.7792,-3.6806,0;-.2567,-4.665,0;-.0335,-3.6838,0;-1.7835,-3.6834,0;-1.4871,-7.3333,0;-1.9183,-8.2355,0;3.4848,1.0014,0;.3724,-5.4512,0;.8736,-3.2493,0;-3.3466,-9.2154,0;-3.7778,-10.1177,0;.5069,-7.178,0;-3.9123,-8.3908,0;-.1282,-1.5004,0;1.8718,-1.4982,0;-1.0558,-6.4311,0;-2.3496,-9.1378,0;2.5983,-1.5053,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.614,2.0125,0;3.9121,-.2597,0;2.3111,-5.0503,0;2.4503,-4.4431,0;1.2626,-5.9348,0;1.8233,-5.6631,0;2.2792,-3.6809,0;1.8896,-3.193,0;-.7074,-4.4485,0;-.5679,-5.0563,0;-.1442,-3.1962,0;-1.7834,-3.1834,0;-2.2835,-3.6832,0;-1.7836,-4.1834,0;-1.036,-7.5489,0;-1.9382,-7.1177,0;-2.3694,-8.0199,0;-1.4672,-8.4512,0;
Duplicates	CHEMBL5192517_t0;CHEMBL5192517_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192517_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192517_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192517_t0.sdf