CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07583_p7 (7048)

Formula C₂₁H₂₃ClN₃O₃S

MW 432.94

InChIKey RLNNFNGBXLTQOB-BUVCVWMBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 5.1285

PSA 93.28

MR 117.821

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.16331

PM7_Total_Energy_ev -4770.2736

PM7_Electronic_Energy_ev -39225.5363

PM7_Dipole_Debye 13.21897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.78

PM7_LUMO_Energy_ev -3.787

PM7_COSMO_Area_square_ang 422.2

PM7_COSMO_Volue_cubic_ang 494.54

PM7_Electron_Affinity_ev 3.787

PM7_Ionization_Energy_ev 11.78

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -7.7835

PM7_Electronigativity_ev 7.7835

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 7.579491085950206

OPENEYE_Name ~{N}-[[(2~{S},4~{R})-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-ium-2-yl]methyl]isoquinoline-5-sulfonamide

SMILES c1cc2cnccc2c(c1)S(=O)(=O)NCC3CC(C[NH2+]3)OCc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CO[C@H]1C[NH2+][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/p+1/fC21H23ClN3O3S/h24H/q+1

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/p+1/t18-,19+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:29.6/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:0,1.0089,0;.8707,1.5185,0;-7.223,-4.2383,0;-7.0418,-2.5128,0;;-8.2227,-4.1333,0;-8.0415,-2.4078,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-6.6376,-3.4276,0;.8707,-.4993,0;-8.637,-3.2175,0;-1.9123,-3.713,0;-3.1171,-4.7988,0;-2.9081,-3.8193,0;-1.5065,-4.6268,0;-5.6431,-3.532,0;.0081,-3.7502,0;3.4848,1.0014,0;-2.2465,-5.3,0;.8736,-3.2493,0;1.8726,-2.2482,0;-.1274,-2.2504,0;-4.6486,-3.6365,0;.8726,-2.2493,0;-9.6315,-3.1131,0;-.4338,1.2576,0;.8707,2.0185,0;-7.019,-4.6948,0;-6.7473,-2.1087,0;-.4326,-.2506,0;-8.5154,-4.5387,0;-8.2435,-1.9505,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-2.0166,-3.224,0;-1.4368,-3.5585,0;-3.3202,-5.2557,0;-3.5926,-4.6443,0;-2.9086,-3.3193,0;-1.2113,-5.0304,0;-5.5909,-3.0348,0;-5.6953,-4.0293,0;-.2423,-3.3175,0;.2586,-4.183,0;-1.8736,-5.6332,0;1.3069,-3.4988,0;-2.5393,-5.7053,0;

Duplicates DB07583_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07583_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07583_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07583_p7.sdf

Formula	C₂₁H₂₃ClN₃O₃S
MW	432.94
InChIKey	RLNNFNGBXLTQOB-BUVCVWMBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	5.1285
PSA	93.28
MR	117.821
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.16331
PM7_Total_Energy_ev	-4770.2736
PM7_Electronic_Energy_ev	-39225.5363
PM7_Dipole_Debye	13.21897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.78
PM7_LUMO_Energy_ev	-3.787
PM7_COSMO_Area_square_ang	422.2
PM7_COSMO_Volue_cubic_ang	494.54
PM7_Electron_Affinity_ev	3.787
PM7_Ionization_Energy_ev	11.78
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-7.7835
PM7_Electronigativity_ev	7.7835
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	7.579491085950206
OPENEYE_Name	~{N}-[[(2~{S},4~{R})-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-ium-2-yl]methyl]isoquinoline-5-sulfonamide
SMILES	c1cc2cnccc2c(c1)S(=O)(=O)NCC3CC(C[NH2+]3)OCc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CO[C@H]1C[NH2+][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/p+1/fC21H23ClN3O3S/h24H/q+1
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/p+1/t18-,19+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:29.6/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:0,1.0089,0;.8707,1.5185,0;-7.223,-4.2383,0;-7.0418,-2.5128,0;;-8.2227,-4.1333,0;-8.0415,-2.4078,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-6.6376,-3.4276,0;.8707,-.4993,0;-8.637,-3.2175,0;-1.9123,-3.713,0;-3.1171,-4.7988,0;-2.9081,-3.8193,0;-1.5065,-4.6268,0;-5.6431,-3.532,0;.0081,-3.7502,0;3.4848,1.0014,0;-2.2465,-5.3,0;.8736,-3.2493,0;1.8726,-2.2482,0;-.1274,-2.2504,0;-4.6486,-3.6365,0;.8726,-2.2493,0;-9.6315,-3.1131,0;-.4338,1.2576,0;.8707,2.0185,0;-7.019,-4.6948,0;-6.7473,-2.1087,0;-.4326,-.2506,0;-8.5154,-4.5387,0;-8.2435,-1.9505,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-2.0166,-3.224,0;-1.4368,-3.5585,0;-3.3202,-5.2557,0;-3.5926,-4.6443,0;-2.9086,-3.3193,0;-1.2113,-5.0304,0;-5.5909,-3.0348,0;-5.6953,-4.0293,0;-.2423,-3.3175,0;.2586,-4.183,0;-1.8736,-5.6332,0;1.3069,-3.4988,0;-2.5393,-5.7053,0;
Duplicates	DB07583_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07583_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07583_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07583_p7.sdf