CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110900_p7_t0 (11799)

Formula C₃₀H₃₃N₇OS

MW 539.7

InChIKey IXGPPOFDNFZDQZ-SMJUJLMLNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.42

logP 2.8746

PSA 114.54

MR 166.225

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.36271

PM7_Total_Energy_ev -5902.50261

PM7_Electronic_Energy_ev -62821.73194

PM7_Dipole_Debye 12.69089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev -1.387

PM7_COSMO_Area_square_ang 493.21

PM7_COSMO_Volue_cubic_ang 677.14

PM7_Electron_Affinity_ev 1.387

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 6.987

PM7_Global_Hardness_ev 3.4935

PM7_Global_Softness_ev 0.2862458852154

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -0.873375

PM7_Electrophilicity_ev 3.4090854801774726

OPENEYE_Name dimethyl-[3-[(4~{S})-5-oxo-4-(2-phenylethyl)-2-thioxo-3-[[4-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]phenyl]methyl]imidazolidin-1-yl]propyl]ammonium

SMILES c1ccc(cc1)CCC2C(=O)N(C(=S)N2Cc3ccc(cc3)c4ccccc4c5nn[n-]n5)CCC[NH+](C)C

Canonical_SMILES C[NH+](CCCN1C(=O)[C@@H](N(C1=S)Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)CCc1ccccc1)C

InChI 1/C30H32N7OS/c1-35(2)19-8-20-36-29(38)27(18-15-22-9-4-3-5-10-22)37(30(36)39)21-23-13-16-24(17-14-23)25-11-6-7-12-26(25)28-31-33-34-32-28/h3-7,9-14,16-17,27H,8,15,18-21H2,1-2H3/q-1/p+1/fC30H33N7OS/h35H/q

InChI_3D 1S/C30H33N7OS/c1-35(2)19-8-20-36-29(38)27(18-15-22-9-4-3-5-10-22)37(30(36)39)21-23-13-16-24(17-14-23)25-11-6-7-12-26(25)28-31-33-34-32-28/h3-7,9-14,16-17,27H,8,15,18-21H2,1-2H3,(H,31,32,33,34)/p+1/t27-/m0/s1

AuxInfo 1/1/N:23,24,1,4,5,2,3,28,10,11,6,7,12,13,25,8,9,27,30,29,26,17,18,14,15,16,22,19,20,21,31,32,33,34,37,35,36,38,39/E:(1,2)(4,5)(9,10)(13,14)(16,17)(31,32)(33,34)/F:m/E:m/CRV:34-1/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN-NNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;;s20;;;s17;s18;s22s25;;s28;s28;s19;d19;d31;s32s33;s20s21s29;s21s22s26;s23s24s30;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s37;/rC:6.0277,-7.6079,0;-2.8635,.929,0;-2.1225,1.6006,0;5.7218,-6.6558,0;5.3605,-8.3528,0;-2.658,-.0497,0;-1.1664,1.2904,0;-.3911,-2.3812,0;-2.0891,-2.7377,0;4.7386,-6.4465,0;4.3773,-8.1435,0;-.1846,-3.365,0;-1.8825,-3.7214,0;-1.3423,-2.0725,0;-1.7018,-.3599,0;-.9512,.3086,0;4.0614,-7.1892,0;-.9292,-4.0401,0;;.2908,-7.403,0;-1.1909,-6.7434,0;.3936,-6.4083,0;-3.2289,-10.8581,0;-2.7219,-12.1783,0;3.0833,-6.981,0;-.7238,-5.0187,0;2.1053,-6.7727,0;-1.5022,-9.4374,0;-1.0956,-8.5238,0;-1.9087,-10.351,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.689,-7.6102,0;-.5183,-5.9974,0;-2.3153,-11.2647,0;1.0341,-8.0719,0;-2.1855,-6.6392,0;6.5168,-7.7121,0;-3.3391,1.0833,0;-2.2274,2.0895,0;6.057,-6.2849,0;5.5155,-8.8282,0;-3.0299,-.3839,0;-.796,1.6263,0;-.0191,-2.047,0;-2.564,-2.5813,0;4.5857,-5.9705,0;4.0437,-8.5159,0;.291,-3.5193,0;-2.2559,-4.0539,0;.5493,-5.9331,0;-3.0257,-10.4013,0;-3.4322,-11.3149,0;-3.6858,-10.6548,0;-3.1787,-11.975,0;-2.2651,-12.3816,0;-2.9252,-12.6351,0;3.1875,-6.4919,0;2.9792,-7.47,0;-1.2131,-5.1215,0;-.2345,-4.916,0;2.0011,-7.2618,0;2.2094,-6.2837,0;-1.959,-9.2341,0;-1.0453,-9.6407,0;-.6388,-8.7271,0;-1.5524,-8.3205,0;-2.3655,-10.1478,0;-1.4519,-10.5543,0;-1.8585,-11.468,0;

Duplicates CHEMBL110900_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110900_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110900_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110900_p7_t0.sdf

Formula	C₃₀H₃₃N₇OS
MW	539.7
InChIKey	IXGPPOFDNFZDQZ-SMJUJLMLNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.42
logP	2.8746
PSA	114.54
MR	166.225
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.36271
PM7_Total_Energy_ev	-5902.50261
PM7_Electronic_Energy_ev	-62821.73194
PM7_Dipole_Debye	12.69089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	-1.387
PM7_COSMO_Area_square_ang	493.21
PM7_COSMO_Volue_cubic_ang	677.14
PM7_Electron_Affinity_ev	1.387
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	6.987
PM7_Global_Hardness_ev	3.4935
PM7_Global_Softness_ev	0.2862458852154
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-0.873375
PM7_Electrophilicity_ev	3.4090854801774726
OPENEYE_Name	dimethyl-[3-[(4~{S})-5-oxo-4-(2-phenylethyl)-2-thioxo-3-[[4-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]phenyl]methyl]imidazolidin-1-yl]propyl]ammonium
SMILES	c1ccc(cc1)CCC2C(=O)N(C(=S)N2Cc3ccc(cc3)c4ccccc4c5nn[n-]n5)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCN1C(=O)[C@@H](N(C1=S)Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)CCc1ccccc1)C
InChI	1/C30H32N7OS/c1-35(2)19-8-20-36-29(38)27(18-15-22-9-4-3-5-10-22)37(30(36)39)21-23-13-16-24(17-14-23)25-11-6-7-12-26(25)28-31-33-34-32-28/h3-7,9-14,16-17,27H,8,15,18-21H2,1-2H3/q-1/p+1/fC30H33N7OS/h35H/q
InChI_3D	1S/C30H33N7OS/c1-35(2)19-8-20-36-29(38)27(18-15-22-9-4-3-5-10-22)37(30(36)39)21-23-13-16-24(17-14-23)25-11-6-7-12-26(25)28-31-33-34-32-28/h3-7,9-14,16-17,27H,8,15,18-21H2,1-2H3,(H,31,32,33,34)/p+1/t27-/m0/s1
AuxInfo	1/1/N:23,24,1,4,5,2,3,28,10,11,6,7,12,13,25,8,9,27,30,29,26,17,18,14,15,16,22,19,20,21,31,32,33,34,37,35,36,38,39/E:(1,2)(4,5)(9,10)(13,14)(16,17)(31,32)(33,34)/F:m/E:m/CRV:34-1/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN-NNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;;s20;;;s17;s18;s22s25;;s28;s28;s19;d19;d31;s32s33;s20s21s29;s21s22s26;s23s24s30;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s37;/rC:6.0277,-7.6079,0;-2.8635,.929,0;-2.1225,1.6006,0;5.7218,-6.6558,0;5.3605,-8.3528,0;-2.658,-.0497,0;-1.1664,1.2904,0;-.3911,-2.3812,0;-2.0891,-2.7377,0;4.7386,-6.4465,0;4.3773,-8.1435,0;-.1846,-3.365,0;-1.8825,-3.7214,0;-1.3423,-2.0725,0;-1.7018,-.3599,0;-.9512,.3086,0;4.0614,-7.1892,0;-.9292,-4.0401,0;;.2908,-7.403,0;-1.1909,-6.7434,0;.3936,-6.4083,0;-3.2289,-10.8581,0;-2.7219,-12.1783,0;3.0833,-6.981,0;-.7238,-5.0187,0;2.1053,-6.7727,0;-1.5022,-9.4374,0;-1.0956,-8.5238,0;-1.9087,-10.351,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.689,-7.6102,0;-.5183,-5.9974,0;-2.3153,-11.2647,0;1.0341,-8.0719,0;-2.1855,-6.6392,0;6.5168,-7.7121,0;-3.3391,1.0833,0;-2.2274,2.0895,0;6.057,-6.2849,0;5.5155,-8.8282,0;-3.0299,-.3839,0;-.796,1.6263,0;-.0191,-2.047,0;-2.564,-2.5813,0;4.5857,-5.9705,0;4.0437,-8.5159,0;.291,-3.5193,0;-2.2559,-4.0539,0;.5493,-5.9331,0;-3.0257,-10.4013,0;-3.4322,-11.3149,0;-3.6858,-10.6548,0;-3.1787,-11.975,0;-2.2651,-12.3816,0;-2.9252,-12.6351,0;3.1875,-6.4919,0;2.9792,-7.47,0;-1.2131,-5.1215,0;-.2345,-4.916,0;2.0011,-7.2618,0;2.2094,-6.2837,0;-1.959,-9.2341,0;-1.0453,-9.6407,0;-.6388,-8.7271,0;-1.5524,-8.3205,0;-2.3655,-10.1478,0;-1.4519,-10.5543,0;-1.8585,-11.468,0;
Duplicates	CHEMBL110900_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110900_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110900_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110900_p7_t0.sdf