CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07216_p7 (6612)

Formula C₂₄H₃₀ClN₄O₂S

MW 474.04

InChIKey ZMGCFGGMTCMSDP-IVGGPLPNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.7548

PSA 78.5

MR 141.735

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.59465

PM7_Total_Energy_ev -5124.18573

PM7_Electronic_Energy_ev -49786.29822

PM7_Dipole_Debye 28.40295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.2

PM7_LUMO_Energy_ev -4.07

PM7_COSMO_Area_square_ang 438.88

PM7_COSMO_Volue_cubic_ang 556.56

PM7_Electron_Affinity_ev 4.07

PM7_Ionization_Energy_ev 11.2

PM7_Energy_Gap_ev 7.13

PM7_Global_Hardness_ev 3.565

PM7_Global_Softness_ev 0.2805049088359046

PM7_Chemical_Potential_ev -7.635

PM7_Electronigativity_ev 7.635

PM7_Back_Donation_Energy_ev -0.89125

PM7_Electrophilicity_ev 8.17576788218794

OPENEYE_Name (2~{S})-13-chloro-2-(1-methylsulfonyl-4-piperidyl)-10-piperazin-4-ium-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)N4CC[NH2+]CC4)Cl)C5CCN(CC5)S(=O)(=O)C

Canonical_SMILES Clc1ccc2c(c1)C(=Cc1c([C@H]2C2CCN(CC2)S(=O)(=O)C)nccc1)N1CC[NH2+]CC1

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/p+1/fC24H30ClN4O2S/h26H/q+1

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/p+1/t23-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:32.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;3.9606,4.5018,0;5.5242,3.7503,0;3.5252,3.5959,0;5.0888,2.8444,0;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;3.4789,4.6359,0;4.0081,4.9995,0;5.8832,4.0983,0;5.9298,3.4579,0;3.1682,3.2459,0;3.1187,3.8871,0;5.5701,2.7089,0;5.0384,2.3469,0;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;4.8376,5.0676,0;5.4182,4.7885,0;

Duplicates DB07216_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07216_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07216_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07216_p7.sdf

Formula	C₂₄H₃₀ClN₄O₂S
MW	474.04
InChIKey	ZMGCFGGMTCMSDP-IVGGPLPNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.7548
PSA	78.5
MR	141.735
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.59465
PM7_Total_Energy_ev	-5124.18573
PM7_Electronic_Energy_ev	-49786.29822
PM7_Dipole_Debye	28.40295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.2
PM7_LUMO_Energy_ev	-4.07
PM7_COSMO_Area_square_ang	438.88
PM7_COSMO_Volue_cubic_ang	556.56
PM7_Electron_Affinity_ev	4.07
PM7_Ionization_Energy_ev	11.2
PM7_Energy_Gap_ev	7.13
PM7_Global_Hardness_ev	3.565
PM7_Global_Softness_ev	0.2805049088359046
PM7_Chemical_Potential_ev	-7.635
PM7_Electronigativity_ev	7.635
PM7_Back_Donation_Energy_ev	-0.89125
PM7_Electrophilicity_ev	8.17576788218794
OPENEYE_Name	(2~{S})-13-chloro-2-(1-methylsulfonyl-4-piperidyl)-10-piperazin-4-ium-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)N4CC[NH2+]CC4)Cl)C5CCN(CC5)S(=O)(=O)C
Canonical_SMILES	Clc1ccc2c(c1)C(=Cc1c([C@H]2C2CCN(CC2)S(=O)(=O)C)nccc1)N1CC[NH2+]CC1
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/p+1/fC24H30ClN4O2S/h26H/q+1
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/p+1/t23-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:32.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;3.9606,4.5018,0;5.5242,3.7503,0;3.5252,3.5959,0;5.0888,2.8444,0;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;3.4789,4.6359,0;4.0081,4.9995,0;5.8832,4.0983,0;5.9298,3.4579,0;3.1682,3.2459,0;3.1187,3.8871,0;5.5701,2.7089,0;5.0384,2.3469,0;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;4.8376,5.0676,0;5.4182,4.7885,0;
Duplicates	DB07216_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07216_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07216_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07216_p7.sdf