CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104380_p7 (4553)

Formula C₂₁H₂₇ClN₃O₂S

MW 420.98

InChIKey AYLLMRKBBYQUGB-XDCVZKOANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 4.4335

PSA 53.44

MR 126.21

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.34669

PM7_Total_Energy_ev -4530.1079

PM7_Electronic_Energy_ev -40067.91501

PM7_Dipole_Debye 13.42508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.517

PM7_LUMO_Energy_ev -3.155

PM7_COSMO_Area_square_ang 401.55

PM7_COSMO_Volue_cubic_ang 496.15

PM7_Electron_Affinity_ev 3.155

PM7_Ionization_Energy_ev 11.517

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev -7.336

PM7_Electronigativity_ev 7.336

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 6.435888065056207

OPENEYE_Name (1~{R})-1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]propyl]-3~{H}-2,1-benzothiazole 2,2-dioxide

SMILES c1ccc2c(c1)CS(=O)(=O)N2CCC[NH+]3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CC[NH+](CC1)CCCN1c2ccccc2CS1(=O)=O

InChI 1/C21H26ClN3O2S/c22-20-8-6-18(7-9-20)16-24-14-12-23(13-15-24)10-3-11-25-21-5-2-1-4-19(21)17-28(25,26)27/h1-2,4-9H,3,10-17H2/p+1/fC21H27ClN3O2S/h23H/q+1

InChI_3D 1S/C21H26ClN3O2S/c22-20-8-6-18(7-9-20)16-24-14-12-23(13-15-24)10-3-11-25-21-5-2-1-4-19(21)17-28(25,26)27/h1-2,4-9H,3,10-17H2/p+1

AuxInfo 1/1/N:1,2,19,3,6,4,5,7,8,21,20,16,17,14,15,18,13,10,9,12,11,28,24,23,22,25,26,27/E:(6,7)(8,9)(12,13)(14,15)(26,27)/F:m/E:m/CRV:28.6/rA:55cCCCCCCCCCCCCCCCCCCCCCNNN+OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;s14;s15;s10;;s19;s19;s11s20;s14s15s18;s16s17s21;;;s13s22d25d26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:;0,1.0058,0;.868,-.4978,0;7.5316,8.9518,0;8.448,7.4786,0;.868,1.5138,0;8.3851,9.4828,0;9.3015,8.0096,0;1.736,-.0012,0;7.5673,7.9525,0;1.736,1.0058,0;9.2744,9.0143,0;2.6938,-.3126,0;5.9047,5.8967,0;4.9884,7.3697,0;5.0513,5.3658,0;4.135,6.8389,0;6.7182,7.4243,0;3.3121,3.2189,0;3.003,2.2679,0;3.6212,4.17,0;2.6939,1.3169,0;5.8691,6.8961,0;4.1622,5.8343,0;4.029,1.1712,0;4.0289,-.1671,0;3.2858,.5021,0;10.1235,9.5425,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;7.0902,9.1868,0;8.4637,6.9789,0;.868,2.0138,0;8.3672,9.9825,0;9.7418,7.7726,0;3.1268,-.5626,0;2.4904,-.7693,0;6.3938,6.0006,0;6.0915,5.4329,0;4.6549,7.7423,0;5.2978,7.7626,0;5.3858,4.9942,0;4.7442,4.9712,0;3.6453,6.7378,0;3.9495,7.3032,0;6.9823,6.9997,0;6.4541,7.8488,0;2.8366,3.3735,0;3.7876,3.0644,0;3.4785,2.1134,0;2.5275,2.4225,0;3.1457,4.3245,0;4.0968,4.0154,0;3.6673,5.9058,0;

Duplicates CHEMBL104380_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104380_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104380_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104380_p7.sdf

Formula	C₂₁H₂₇ClN₃O₂S
MW	420.98
InChIKey	AYLLMRKBBYQUGB-XDCVZKOANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	4.4335
PSA	53.44
MR	126.21
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.34669
PM7_Total_Energy_ev	-4530.1079
PM7_Electronic_Energy_ev	-40067.91501
PM7_Dipole_Debye	13.42508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.517
PM7_LUMO_Energy_ev	-3.155
PM7_COSMO_Area_square_ang	401.55
PM7_COSMO_Volue_cubic_ang	496.15
PM7_Electron_Affinity_ev	3.155
PM7_Ionization_Energy_ev	11.517
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	-7.336
PM7_Electronigativity_ev	7.336
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	6.435888065056207
OPENEYE_Name	(1~{R})-1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]propyl]-3~{H}-2,1-benzothiazole 2,2-dioxide
SMILES	c1ccc2c(c1)CS(=O)(=O)N2CCC[NH+]3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CC[NH+](CC1)CCCN1c2ccccc2CS1(=O)=O
InChI	1/C21H26ClN3O2S/c22-20-8-6-18(7-9-20)16-24-14-12-23(13-15-24)10-3-11-25-21-5-2-1-4-19(21)17-28(25,26)27/h1-2,4-9H,3,10-17H2/p+1/fC21H27ClN3O2S/h23H/q+1
InChI_3D	1S/C21H26ClN3O2S/c22-20-8-6-18(7-9-20)16-24-14-12-23(13-15-24)10-3-11-25-21-5-2-1-4-19(21)17-28(25,26)27/h1-2,4-9H,3,10-17H2/p+1
AuxInfo	1/1/N:1,2,19,3,6,4,5,7,8,21,20,16,17,14,15,18,13,10,9,12,11,28,24,23,22,25,26,27/E:(6,7)(8,9)(12,13)(14,15)(26,27)/F:m/E:m/CRV:28.6/rA:55cCCCCCCCCCCCCCCCCCCCCCNNN+OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;s14;s15;s10;;s19;s19;s11s20;s14s15s18;s16s17s21;;;s13s22d25d26;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:;0,1.0058,0;.868,-.4978,0;7.5316,8.9518,0;8.448,7.4786,0;.868,1.5138,0;8.3851,9.4828,0;9.3015,8.0096,0;1.736,-.0012,0;7.5673,7.9525,0;1.736,1.0058,0;9.2744,9.0143,0;2.6938,-.3126,0;5.9047,5.8967,0;4.9884,7.3697,0;5.0513,5.3658,0;4.135,6.8389,0;6.7182,7.4243,0;3.3121,3.2189,0;3.003,2.2679,0;3.6212,4.17,0;2.6939,1.3169,0;5.8691,6.8961,0;4.1622,5.8343,0;4.029,1.1712,0;4.0289,-.1671,0;3.2858,.5021,0;10.1235,9.5425,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;7.0902,9.1868,0;8.4637,6.9789,0;.868,2.0138,0;8.3672,9.9825,0;9.7418,7.7726,0;3.1268,-.5626,0;2.4904,-.7693,0;6.3938,6.0006,0;6.0915,5.4329,0;4.6549,7.7423,0;5.2978,7.7626,0;5.3858,4.9942,0;4.7442,4.9712,0;3.6453,6.7378,0;3.9495,7.3032,0;6.9823,6.9997,0;6.4541,7.8488,0;2.8366,3.3735,0;3.7876,3.0644,0;3.4785,2.1134,0;2.5275,2.4225,0;3.1457,4.3245,0;4.0968,4.0154,0;3.6673,5.9058,0;
Duplicates	CHEMBL104380_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104380_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104380_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104380_p7.sdf