CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15055_p7 (12212)

Formula C₂₀H₂₁ClF₂N₃O₃S

MW 456.92

InChIKey AGPIHNZOZNKRGT-RIWQDZHXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 4.583

PSA 79.3

MR 117.875

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.11626

PM7_Total_Energy_ev -5552.35875

PM7_Electronic_Energy_ev -46646.56051

PM7_Dipole_Debye 26.21417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.665

PM7_LUMO_Energy_ev -4.068

PM7_COSMO_Area_square_ang 386.15

PM7_COSMO_Volue_cubic_ang 503.09

PM7_Electron_Affinity_ev 4.068

PM7_Ionization_Energy_ev 11.665

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -7.8665

PM7_Electronigativity_ev 7.8665

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 8.145560385678557

OPENEYE_Name 5-[(5~{R},8~{a}~{R})-1,3,4,5,6,7,8,8~{a}-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carbonyl]-4-chloro-2-fluoro-~{N}-(2-fluorophenyl)benzenesulfonamide

SMILES c1ccc(c(c1)NS(=O)(=O)c2cc(c(cc2F)Cl)C(=O)N3CC[NH+]4CCCC4C3)F

Canonical_SMILES Fc1cc(Cl)c(cc1S(=O)(=O)Nc1ccccc1F)C(=O)N1CC[N@@H+]2[C@@H](C1)CCC2

InChI 1/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/p+1/fC20H21ClF2N3O3S/h25H/q+1

InChI_3D 1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/p+1/t13-/m1/s1

AuxInfo 1/1/N:2,1,14,15,4,3,16,18,17,5,6,19,20,7,12,9,10,8,11,13,30,27,28,23,22,21,24,25,26,29/E:(28,29)/F:m/E:m/CRV:30.6/rA:51cCCCCCCCCCCCCCCCCCCCCNN+NOOOFFSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d4s8;s6;s5d10;d6s7;s7;;s14;s14;;s17;;s15s19;s13s17s19;s16s18s20;s8;d13;;;s9;s10;s11s23d25d26;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s22;/rC:.0078,3.7347,0;.0152,4.7347,0;-.859,3.236,0;-.853,5.2412,0;-2.3805,.3711,0;-4.1171,-.6315,0;-2.3821,-.6341,0;-1.7273,3.7426,0;-1.7287,4.7477,0;-4.1155,.3737,0;-3.2473,.8699,0;-3.2504,-1.1405,0;-.8653,-1.507,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;;.868,.5079,0;.868,-1.5037,0;1.736,-1.0071,0;0,-1.0058,0;1.736,0,0;-3.2442,2.8699,0;-.8639,-2.507,0;-4.2457,1.8714,0;-2.2457,1.8684,0;-2.5924,5.2516,0;-4.9801,.8763,0;-3.2457,1.8699,0;-3.2519,-2.1405,0;.4397,3.4827,0;.4497,4.9821,0;-.8605,2.736,0;-.8493,5.7412,0;-1.9475,.621,0;-4.5512,-.8795,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;1.3035,-.7562,0;-3.6768,3.1206,0;2.1405,-.2939,0;

Duplicates DB15055_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15055_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15055_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15055_p7.sdf

Formula	C₂₀H₂₁ClF₂N₃O₃S
MW	456.92
InChIKey	AGPIHNZOZNKRGT-RIWQDZHXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	4.583
PSA	79.3
MR	117.875
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.11626
PM7_Total_Energy_ev	-5552.35875
PM7_Electronic_Energy_ev	-46646.56051
PM7_Dipole_Debye	26.21417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.665
PM7_LUMO_Energy_ev	-4.068
PM7_COSMO_Area_square_ang	386.15
PM7_COSMO_Volue_cubic_ang	503.09
PM7_Electron_Affinity_ev	4.068
PM7_Ionization_Energy_ev	11.665
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-7.8665
PM7_Electronigativity_ev	7.8665
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	8.145560385678557
OPENEYE_Name	5-[(5~{R},8~{a}~{R})-1,3,4,5,6,7,8,8~{a}-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carbonyl]-4-chloro-2-fluoro-~{N}-(2-fluorophenyl)benzenesulfonamide
SMILES	c1ccc(c(c1)NS(=O)(=O)c2cc(c(cc2F)Cl)C(=O)N3CC[NH+]4CCCC4C3)F
Canonical_SMILES	Fc1cc(Cl)c(cc1S(=O)(=O)Nc1ccccc1F)C(=O)N1CC[N@@H+]2[C@@H](C1)CCC2
InChI	1/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/p+1/fC20H21ClF2N3O3S/h25H/q+1
InChI_3D	1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/p+1/t13-/m1/s1
AuxInfo	1/1/N:2,1,14,15,4,3,16,18,17,5,6,19,20,7,12,9,10,8,11,13,30,27,28,23,22,21,24,25,26,29/E:(28,29)/F:m/E:m/CRV:30.6/rA:51cCCCCCCCCCCCCCCCCCCCCNN+NOOOFFSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d4s8;s6;s5d10;d6s7;s7;;s14;s14;;s17;;s15s19;s13s17s19;s16s18s20;s8;d13;;;s9;s10;s11s23d25d26;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s22;/rC:.0078,3.7347,0;.0152,4.7347,0;-.859,3.236,0;-.853,5.2412,0;-2.3805,.3711,0;-4.1171,-.6315,0;-2.3821,-.6341,0;-1.7273,3.7426,0;-1.7287,4.7477,0;-4.1155,.3737,0;-3.2473,.8699,0;-3.2504,-1.1405,0;-.8653,-1.507,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;;.868,.5079,0;.868,-1.5037,0;1.736,-1.0071,0;0,-1.0058,0;1.736,0,0;-3.2442,2.8699,0;-.8639,-2.507,0;-4.2457,1.8714,0;-2.2457,1.8684,0;-2.5924,5.2516,0;-4.9801,.8763,0;-3.2457,1.8699,0;-3.2519,-2.1405,0;.4397,3.4827,0;.4497,4.9821,0;-.8605,2.736,0;-.8493,5.7412,0;-1.9475,.621,0;-4.5512,-.8795,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;1.3035,-.7562,0;-3.6768,3.1206,0;2.1405,-.2939,0;
Duplicates	DB15055_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15055_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15055_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15055_p7.sdf