CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07583_p0 (7047)

Formula C₂₁H₂₂ClN₃O₃S

MW 431.94

InChIKey RLNNFNGBXLTQOB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 4.9143

PSA 88.7

MR 116.858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.96455

PM7_Total_Energy_ev -4763.2214

PM7_Electronic_Energy_ev -38541.73533

PM7_Dipole_Debye 6.62654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -1.605

PM7_COSMO_Area_square_ang 422.76

PM7_COSMO_Volue_cubic_ang 490.85

PM7_Electron_Affinity_ev 1.605

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -5.5755

PM7_Electronigativity_ev 5.5755

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 3.914645542123158

OPENEYE_Name ~{N}-[[(2~{S},4~{R})-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide

SMILES c1cc2cnccc2c(c1)S(=O)(=O)NCC3CC(CN3)OCc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CO[C@H]1CN[C@@H](C1)CNS(=O)(=O)c1cccc2c1ccnc2

InChI 1/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2

InChI_3D 1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19+/m0/s1

AuxInfo 1/0/N:1,2,5,3,4,6,7,8,9,16,10,21,17,20,13,11,15,19,18,12,14,29,22,23,24,25,26,27,28/E:(4,5)(6,7)(26,27)/CRV:29.6/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;d5s12;s6d7;;;s16s17;s16;s13;s19;s9d10;s17s19;s21;;;s18s20;s14s24d25d26;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s23;s24;/rC:0,1.0089,0;.8707,1.5185,0;-2.5018,-10.2695,0;-4.1982,-9.9054,0;;-2.7127,-11.2523,0;-4.4091,-10.8882,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-3.2456,-9.601,0;.8707,-.4993,0;-3.6674,-11.5667,0;-2.4584,-4.933,0;-1.507,-6.2466,0;-2.4587,-5.9345,0;-1.5065,-4.6268,0;-3.0358,-8.6233,0;.0081,-3.7502,0;3.4848,1.0014,0;-.9159,-5.4344,0;.8736,-3.2493,0;1.8726,-2.2482,0;-.1274,-2.2504,0;-2.8259,-7.6455,0;.8726,-2.2493,0;-3.8773,-12.5444,0;-.4338,1.2576,0;.8707,2.0185,0;-2.0262,-10.1152,0;-4.5686,-9.5696,0;-.4326,-.2506,0;-2.3408,-11.5865,0;-4.8854,-11.0404,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-2.9557,-4.9847,0;-2.5613,-4.4437,0;-1.0744,-6.4973,0;-1.7114,-6.703,0;-2.9559,-5.8817,0;-1.7094,-4.1699,0;-3.5246,-8.5184,0;-2.5469,-8.7282,0;-.2423,-3.3175,0;.2586,-4.183,0;-.4159,-5.4338,0;1.3069,-3.4988,0;

Duplicates DB07583_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07583_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07583_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07583_p0.sdf

Formula	C₂₁H₂₂ClN₃O₃S
MW	431.94
InChIKey	RLNNFNGBXLTQOB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	4.9143
PSA	88.7
MR	116.858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.96455
PM7_Total_Energy_ev	-4763.2214
PM7_Electronic_Energy_ev	-38541.73533
PM7_Dipole_Debye	6.62654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-1.605
PM7_COSMO_Area_square_ang	422.76
PM7_COSMO_Volue_cubic_ang	490.85
PM7_Electron_Affinity_ev	1.605
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-5.5755
PM7_Electronigativity_ev	5.5755
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	3.914645542123158
OPENEYE_Name	~{N}-[[(2~{S},4~{R})-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
SMILES	c1cc2cnccc2c(c1)S(=O)(=O)NCC3CC(CN3)OCc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CO[C@H]1CN[C@@H](C1)CNS(=O)(=O)c1cccc2c1ccnc2
InChI	1/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2
InChI_3D	1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19+/m0/s1
AuxInfo	1/0/N:1,2,5,3,4,6,7,8,9,16,10,21,17,20,13,11,15,19,18,12,14,29,22,23,24,25,26,27,28/E:(4,5)(6,7)(26,27)/CRV:29.6/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;d5s12;s6d7;;;s16s17;s16;s13;s19;s9d10;s17s19;s21;;;s18s20;s14s24d25d26;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s23;s24;/rC:0,1.0089,0;.8707,1.5185,0;-2.5018,-10.2695,0;-4.1982,-9.9054,0;;-2.7127,-11.2523,0;-4.4091,-10.8882,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-3.2456,-9.601,0;.8707,-.4993,0;-3.6674,-11.5667,0;-2.4584,-4.933,0;-1.507,-6.2466,0;-2.4587,-5.9345,0;-1.5065,-4.6268,0;-3.0358,-8.6233,0;.0081,-3.7502,0;3.4848,1.0014,0;-.9159,-5.4344,0;.8736,-3.2493,0;1.8726,-2.2482,0;-.1274,-2.2504,0;-2.8259,-7.6455,0;.8726,-2.2493,0;-3.8773,-12.5444,0;-.4338,1.2576,0;.8707,2.0185,0;-2.0262,-10.1152,0;-4.5686,-9.5696,0;-.4326,-.2506,0;-2.3408,-11.5865,0;-4.8854,-11.0404,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-2.9557,-4.9847,0;-2.5613,-4.4437,0;-1.0744,-6.4973,0;-1.7114,-6.703,0;-2.9559,-5.8817,0;-1.7094,-4.1699,0;-3.5246,-8.5184,0;-2.5469,-8.7282,0;-.2423,-3.3175,0;.2586,-4.183,0;-.4159,-5.4338,0;1.3069,-3.4988,0;
Duplicates	DB07583_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07583_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07583_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07583_p0.sdf