CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07216_p0 (6611)

Formula C₂₄H₂₉ClN₄O₂S

MW 473.03

InChIKey ZMGCFGGMTCMSDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.5406

PSA 73.92

MR 140.773

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.28917

PM7_Total_Energy_ev -5117.31731

PM7_Electronic_Energy_ev -49414.57261

PM7_Dipole_Debye 8.14256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.336

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 438.43

PM7_COSMO_Volue_cubic_ang 552.05

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.336

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -4.517

PM7_Electronigativity_ev 4.517

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 2.6712868551976956

OPENEYE_Name (2~{S})-13-chloro-2-(1-methylsulfonyl-4-piperidyl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

SMILES c1cc2c(nc1)C(c3ccc(cc3C(=C2)N4CCNCC4)Cl)C5CCN(CC5)S(=O)(=O)C

Canonical_SMILES Clc1ccc2c(c1)C(=Cc1c([C@H]2C2CCN(CC2)S(=O)(=O)C)nccc1)N1CCNCC1

InChI 1/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3

InChI_3D 1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1

AuxInfo 1/0/N:24,1,2,4,3,14,15,6,18,19,16,17,20,21,12,5,23,7,10,9,8,13,22,11,32,26,25,27,28,29,30,31/E:(6,7)(9,10)(11,12)(13,14)(30,31)/CRV:32.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s5;s3d8;s4d5;d7;s7;s8d12;;;s14;s15;;;s18;s19;s9s11;s14s15s22;;d6s11;s18s19;s13s20s21;s16s17;;;s24s28d29d30;s10;s1;s2;s3;s4;s5;s6;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s26;/rC:;.7377,.6898,0;4.4941,-1.2472,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;1.6999,.3997,0;3.962,.4062,0;3.7517,-.5772,0;5.6612,.0428,0;1.9312,-.584,0;2.3292,1.193,0;3.3333,1.1944,0;4.7973,-2.8953,0;3.0627,-2.8595,0;4.7766,-3.9002,0;3.0419,-3.8644,0;5.5285,3.7592,0;3.9649,4.5107,0;5.0931,2.8533,0;3.5295,3.6048,0;2.8446,-1.0154,0;3.9403,-2.38,0;3.8575,-6.3895,0;1.2003,-1.2778,0;4.9623,4.5834,0;4.0914,2.7717,0;3.8988,-4.3899,0;2.8784,-5.3691,0;4.8779,-5.4104,0;3.8781,-5.3897,0;6.6129,.3497,0;-.4785,.1449,0;.6239,1.1767,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1333,-1.3258,0;2.1114,1.6431,0;4.9771,-2.4287,0;5.2879,-2.9917,0;2.5685,-2.9356,0;2.9023,-2.3859,0;5.2705,-3.8226,0;4.9397,-4.3729,0;2.8594,-4.3299,0;2.5516,-3.7665,0;5.8855,4.1092,0;5.9349,3.468,0;3.4836,4.6462,0;4.0152,5.0082,0;5.5747,2.7192,0;5.0456,2.3556,0;3.1705,3.2568,0;3.1239,3.8972,0;2.535,-1.408,0;4.2691,-2.0033,0;4.3574,-6.3998,0;3.3576,-6.3792,0;3.8472,-6.8894,0;5.1789,5.0341,0;

Duplicates DB07216_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07216_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07216_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07216_p0.sdf

Formula	C₂₄H₂₉ClN₄O₂S
MW	473.03
InChIKey	ZMGCFGGMTCMSDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.5406
PSA	73.92
MR	140.773
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.28917
PM7_Total_Energy_ev	-5117.31731
PM7_Electronic_Energy_ev	-49414.57261
PM7_Dipole_Debye	8.14256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.336
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	438.43
PM7_COSMO_Volue_cubic_ang	552.05
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.336
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-4.517
PM7_Electronigativity_ev	4.517
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	2.6712868551976956
OPENEYE_Name	(2~{S})-13-chloro-2-(1-methylsulfonyl-4-piperidyl)-10-piperazin-1-yl-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILES	c1cc2c(nc1)C(c3ccc(cc3C(=C2)N4CCNCC4)Cl)C5CCN(CC5)S(=O)(=O)C
Canonical_SMILES	Clc1ccc2c(c1)C(=Cc1c([C@H]2C2CCN(CC2)S(=O)(=O)C)nccc1)N1CCNCC1
InChI	1/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3
InChI_3D	1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1
AuxInfo	1/0/N:24,1,2,4,3,14,15,6,18,19,16,17,20,21,12,5,23,7,10,9,8,13,22,11,32,26,25,27,28,29,30,31/E:(6,7)(9,10)(11,12)(13,14)(30,31)/CRV:32.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s5;s3d8;s4d5;d7;s7;s8d12;;;s14;s15;;;s18;s19;s9s11;s14s15s22;;d6s11;s18s19;s13s20s21;s16s17;;;s24s28d29d30;s10;s1;s2;s3;s4;s5;s6;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s26;/rC:;.7377,.6898,0;4.4941,-1.2472,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;1.6999,.3997,0;3.962,.4062,0;3.7517,-.5772,0;5.6612,.0428,0;1.9312,-.584,0;2.3292,1.193,0;3.3333,1.1944,0;4.7973,-2.8953,0;3.0627,-2.8595,0;4.7766,-3.9002,0;3.0419,-3.8644,0;5.5285,3.7592,0;3.9649,4.5107,0;5.0931,2.8533,0;3.5295,3.6048,0;2.8446,-1.0154,0;3.9403,-2.38,0;3.8575,-6.3895,0;1.2003,-1.2778,0;4.9623,4.5834,0;4.0914,2.7717,0;3.8988,-4.3899,0;2.8784,-5.3691,0;4.8779,-5.4104,0;3.8781,-5.3897,0;6.6129,.3497,0;-.4785,.1449,0;.6239,1.1767,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1333,-1.3258,0;2.1114,1.6431,0;4.9771,-2.4287,0;5.2879,-2.9917,0;2.5685,-2.9356,0;2.9023,-2.3859,0;5.2705,-3.8226,0;4.9397,-4.3729,0;2.8594,-4.3299,0;2.5516,-3.7665,0;5.8855,4.1092,0;5.9349,3.468,0;3.4836,4.6462,0;4.0152,5.0082,0;5.5747,2.7192,0;5.0456,2.3556,0;3.1705,3.2568,0;3.1239,3.8972,0;2.535,-1.408,0;4.2691,-2.0033,0;4.3574,-6.3998,0;3.3576,-6.3792,0;3.8472,-6.8894,0;5.1789,5.0341,0;
Duplicates	DB07216_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07216_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07216_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07216_p0.sdf