CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107585_p7 (8096)

Formula C₂₇H₃₀N₄O₂S

MW 474.62

InChIKey PFMJBZVBOKMJMC-GWVZMKSPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.4992

PSA 83.46

MR 149.558

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 355.27997

PM7_Total_Energy_ev -5217.93728

PM7_Electronic_Energy_ev -47163.56176

PM7_Dipole_Debye 4.23228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.665

PM7_LUMO_Energy_ev -5.993

PM7_COSMO_Area_square_ang 483.29

PM7_COSMO_Volue_cubic_ang 567.93

PM7_Electron_Affinity_ev 5.993

PM7_Ionization_Energy_ev 13.665

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -9.829

PM7_Electronigativity_ev 9.829

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 12.59244538581856

OPENEYE_Name (11~{R})-11-benzyl-5-(4-benzylpiperazin-4-ium-1-yl)-4-oxa-8-thia-6-aza-11-azoniatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

SMILES c1ccc(cc1)C[NH+]2Cc3c(c4c(s3)nc(oc4=O)N5CC[NH+](CC5)Cc6ccccc6)CC2

Canonical_SMILES O=c1oc(nc2c1c1CC[N@@H+](Cc1s2)Cc1ccccc1)N1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C27H28N4O2S/c32-26-24-22-11-12-30(18-21-9-5-2-6-10-21)19-23(22)34-25(24)28-27(33-26)31-15-13-29(14-16-31)17-20-7-3-1-4-8-20/h1-10H,11-19H2/p+2/fC27H30N4O2S/h29-30H/q+2

InChI_3D 1S/C27H28N4O2S/c32-26-24-22-11-12-30(18-21-9-5-2-6-10-21)19-23(22)34-25(24)28-27(33-26)31-15-13-29(14-16-31)17-20-7-3-1-4-8-20/h1-10H,11-19H2/p+2

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,19,21,24,25,22,23,27,26,20,14,13,12,15,11,16,17,18,28,31,30,29,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d12;d11;s11;;s12;s15;s19;;;s22;s23;s13;s14;s16d18;s18s22s23;s20s21s26;s24s25s27;d17;s17s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s31;/rC:7.9086,3.6983,0;-7.1531,-1.5732,0;8.2773,2.7688,0;6.92,3.8495,0;-7.1169,-.5738,0;-6.3088,-2.1092,0;7.6512,1.9824,0;6.2939,3.0631,0;-6.2274,-.1057,0;-5.4193,-1.641,0;1.9631,-.4291,0;2.9631,-.4326,0;6.6563,2.1256,0;-5.374,-.6369,0;3.2835,.528,0;1.6566,.5296,0;1.2916,-1.175,0;;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;-1.6485,-.527,0;-1.2774,1.1677,0;-2.6303,-.312,0;-2.2592,1.3827,0;6.0334,1.3433,0;-4.4891,-.1711,0;.6786,.7423,0;-.9769,.2139,0;4.9434,-.0258,0;-2.9405,.6439,0;1.5975,-2.1271,0;.3065,-.9587,0;2.4666,1.122,0;8.22,4.0895,0;-7.5955,-1.8061,0;8.7719,2.6954,0;6.7377,4.315,0;-7.5402,-.3077,0;-6.3291,-2.6088,0;7.8356,1.5176,0;5.7997,3.1387,0;-6.2093,.394,0;-4.9972,-1.909,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;-1.2256,-.7937,0;-1.8382,-.9896,0;-1.2564,1.6672,0;-.7817,1.2333,0;-2.6499,-.8116,0;-3.1256,-.3804,0;-2.6806,1.6519,0;-2.0682,1.8448,0;6.4246,1.0318,0;5.6423,1.6547,0;-4.722,.2713,0;-4.2563,-.6136,0;5.3829,-.2643,0;-3.2452,1.0404,0;

Duplicates CHEMBL107585_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107585_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107585_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107585_p7.sdf

Formula	C₂₇H₃₀N₄O₂S
MW	474.62
InChIKey	PFMJBZVBOKMJMC-GWVZMKSPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.4992
PSA	83.46
MR	149.558
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	355.27997
PM7_Total_Energy_ev	-5217.93728
PM7_Electronic_Energy_ev	-47163.56176
PM7_Dipole_Debye	4.23228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.665
PM7_LUMO_Energy_ev	-5.993
PM7_COSMO_Area_square_ang	483.29
PM7_COSMO_Volue_cubic_ang	567.93
PM7_Electron_Affinity_ev	5.993
PM7_Ionization_Energy_ev	13.665
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-9.829
PM7_Electronigativity_ev	9.829
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	12.59244538581856
OPENEYE_Name	(11~{R})-11-benzyl-5-(4-benzylpiperazin-4-ium-1-yl)-4-oxa-8-thia-6-aza-11-azoniatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
SMILES	c1ccc(cc1)C[NH+]2Cc3c(c4c(s3)nc(oc4=O)N5CC[NH+](CC5)Cc6ccccc6)CC2
Canonical_SMILES	O=c1oc(nc2c1c1CC[N@@H+](Cc1s2)Cc1ccccc1)N1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C27H28N4O2S/c32-26-24-22-11-12-30(18-21-9-5-2-6-10-21)19-23(22)34-25(24)28-27(33-26)31-15-13-29(14-16-31)17-20-7-3-1-4-8-20/h1-10H,11-19H2/p+2/fC27H30N4O2S/h29-30H/q+2
InChI_3D	1S/C27H28N4O2S/c32-26-24-22-11-12-30(18-21-9-5-2-6-10-21)19-23(22)34-25(24)28-27(33-26)31-15-13-29(14-16-31)17-20-7-3-1-4-8-20/h1-10H,11-19H2/p+2
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,19,21,24,25,22,23,27,26,20,14,13,12,15,11,16,17,18,28,31,30,29,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d12;d11;s11;;s12;s15;s19;;;s22;s23;s13;s14;s16d18;s18s22s23;s20s21s26;s24s25s27;d17;s17s18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s31;/rC:7.9086,3.6983,0;-7.1531,-1.5732,0;8.2773,2.7688,0;6.92,3.8495,0;-7.1169,-.5738,0;-6.3088,-2.1092,0;7.6512,1.9824,0;6.2939,3.0631,0;-6.2274,-.1057,0;-5.4193,-1.641,0;1.9631,-.4291,0;2.9631,-.4326,0;6.6563,2.1256,0;-5.374,-.6369,0;3.2835,.528,0;1.6566,.5296,0;1.2916,-1.175,0;;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;-1.6485,-.527,0;-1.2774,1.1677,0;-2.6303,-.312,0;-2.2592,1.3827,0;6.0334,1.3433,0;-4.4891,-.1711,0;.6786,.7423,0;-.9769,.2139,0;4.9434,-.0258,0;-2.9405,.6439,0;1.5975,-2.1271,0;.3065,-.9587,0;2.4666,1.122,0;8.22,4.0895,0;-7.5955,-1.8061,0;8.7719,2.6954,0;6.7377,4.315,0;-7.5402,-.3077,0;-6.3291,-2.6088,0;7.8356,1.5176,0;5.7997,3.1387,0;-6.2093,.394,0;-4.9972,-1.909,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;-1.2256,-.7937,0;-1.8382,-.9896,0;-1.2564,1.6672,0;-.7817,1.2333,0;-2.6499,-.8116,0;-3.1256,-.3804,0;-2.6806,1.6519,0;-2.0682,1.8448,0;6.4246,1.0318,0;5.6423,1.6547,0;-4.722,.2713,0;-4.2563,-.6136,0;5.3829,-.2643,0;-3.2452,1.0404,0;
Duplicates	CHEMBL107585_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107585_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107585_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107585_p7.sdf