CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07520_p0 (6977)

Formula C₁₉H₂₆F₄N₄O₄S

MW 482.5

InChIKey BJIKKEHGGYGGIX-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 3.1576

PSA 122.14

MR 110.422

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.59965

PM7_Total_Energy_ev -6649.39328

PM7_Electronic_Energy_ev -56063.95809

PM7_Dipole_Debye 2.51667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.326

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 422.53

PM7_COSMO_Volue_cubic_ang 538.95

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 9.326

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -5.025

PM7_Electronigativity_ev 5.025

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 2.935436526389212

OPENEYE_Name (2~{R})-~{N}-[1-(aminomethyl)cyclopropyl]-3-morpholinosulfonyl-2-[[(1~{S})-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

SMILES c1cc(ccc1C(C(F)(F)F)NC(C(=O)NC2(CC2)CN)CS(=O)(=O)N3CCOCC3)F

Canonical_SMILES NCC1(CC1)NC(=O)[C@H](CS(=O)(=O)N1CCOCC1)N[C@H](C(F)(F)F)c1ccc(cc1)F

InChI 1/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/f/h26H

InChI_3D 1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,9,10,11,12,13,16,15,5,6,18,17,7,14,19,28,29,30,31,21,23,22,20,24,25,26,27,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(21,22,23)(29,30)/F:m/E:m/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;;s10;s11;s8s9;s14;;s5;s7s16;s17;s10s11;s15;s7s14;s17s18;d7;;;s12s13;s6;s19;s19;s19;s16s20d25d26;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s21;s21;s22;s23;/rC:-3.0126,-3.9911,0;-2.1451,-2.4885,0;-3.8832,-3.4885,0;-3.0157,-1.9859,0;-2.148,-3.4885,0;-3.8891,-2.4833,0;1.8675,-3.4975,0;5.0585,-4.0195,0;4.2922,-3.377,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.1175,-4.3635,0;4.2919,-5.3482,0;.8675,-2.4975,0;-.6325,-4.3635,0;.8675,-3.4975,0;-1.1325,-5.2296,0;.8675,-.4975,0;4.4662,-6.3329,0;2.3675,-4.3635,0;-.1325,-3.4975,0;2.3675,-2.6315,0;1.8675,-1.4975,0;-.1325,-1.4975,0;.8675,1.5129,0;-4.7551,-1.9833,0;-.2665,-5.7296,0;-1.9985,-4.7296,0;-1.6325,-6.0956,0;.8675,-1.4975,0;-3.0119,-4.4911,0;-1.7118,-2.2391,0;-4.3154,-3.7397,0;-3.0142,-1.4859,0;5.4413,-3.6978,0;5.3089,-4.4522,0;3.8224,-3.2058,0;4.5422,-2.944,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.7995,-5.4354,0;4.7842,-5.261,0;.3675,-2.4975,0;1.3675,-2.4975,0;-.1995,-4.6135,0;.8675,-3.9975,0;4.0834,-6.6546,0;4.9362,-6.5036,0;2.1175,-4.7965,0;-.3825,-3.0645,0;

Duplicates DB07520_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07520_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07520_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07520_p0.sdf

Formula	C₁₉H₂₆F₄N₄O₄S
MW	482.5
InChIKey	BJIKKEHGGYGGIX-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	3.1576
PSA	122.14
MR	110.422
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.59965
PM7_Total_Energy_ev	-6649.39328
PM7_Electronic_Energy_ev	-56063.95809
PM7_Dipole_Debye	2.51667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.326
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	422.53
PM7_COSMO_Volue_cubic_ang	538.95
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	9.326
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-5.025
PM7_Electronigativity_ev	5.025
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	2.935436526389212
OPENEYE_Name	(2~{R})-~{N}-[1-(aminomethyl)cyclopropyl]-3-morpholinosulfonyl-2-[[(1~{S})-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILES	c1cc(ccc1C(C(F)(F)F)NC(C(=O)NC2(CC2)CN)CS(=O)(=O)N3CCOCC3)F
Canonical_SMILES	NCC1(CC1)NC(=O)[C@H](CS(=O)(=O)N1CCOCC1)N[C@H](C(F)(F)F)c1ccc(cc1)F
InChI	1/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/f/h26H
InChI_3D	1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,9,10,11,12,13,16,15,5,6,18,17,7,14,19,28,29,30,31,21,23,22,20,24,25,26,27,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(21,22,23)(29,30)/F:m/E:m/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;;s10;s11;s8s9;s14;;s5;s7s16;s17;s10s11;s15;s7s14;s17s18;d7;;;s12s13;s6;s19;s19;s19;s16s20d25d26;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s21;s21;s22;s23;/rC:-3.0126,-3.9911,0;-2.1451,-2.4885,0;-3.8832,-3.4885,0;-3.0157,-1.9859,0;-2.148,-3.4885,0;-3.8891,-2.4833,0;1.8675,-3.4975,0;5.0585,-4.0195,0;4.2922,-3.377,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.1175,-4.3635,0;4.2919,-5.3482,0;.8675,-2.4975,0;-.6325,-4.3635,0;.8675,-3.4975,0;-1.1325,-5.2296,0;.8675,-.4975,0;4.4662,-6.3329,0;2.3675,-4.3635,0;-.1325,-3.4975,0;2.3675,-2.6315,0;1.8675,-1.4975,0;-.1325,-1.4975,0;.8675,1.5129,0;-4.7551,-1.9833,0;-.2665,-5.7296,0;-1.9985,-4.7296,0;-1.6325,-6.0956,0;.8675,-1.4975,0;-3.0119,-4.4911,0;-1.7118,-2.2391,0;-4.3154,-3.7397,0;-3.0142,-1.4859,0;5.4413,-3.6978,0;5.3089,-4.4522,0;3.8224,-3.2058,0;4.5422,-2.944,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.7995,-5.4354,0;4.7842,-5.261,0;.3675,-2.4975,0;1.3675,-2.4975,0;-.1995,-4.6135,0;.8675,-3.9975,0;4.0834,-6.6546,0;4.9362,-6.5036,0;2.1175,-4.7965,0;-.3825,-3.0645,0;
Duplicates	DB07520_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07520_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07520_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07520_p0.sdf