CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109094_p7_t0 (9746)

Formula C₃₂H₃₅N₇O₂S

MW 581.73

InChIKey HJURRSJMZRNXOD-ANYBISOQNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.59

logP 4.2144

PSA 123.77

MR 178.43

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.55258

PM7_Total_Energy_ev -6470.21818

PM7_Electronic_Energy_ev -71732.75109

PM7_Dipole_Debye 12.92799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev -1.393

PM7_COSMO_Area_square_ang 511.59

PM7_COSMO_Volue_cubic_ang 716.55

PM7_Electron_Affinity_ev 1.393

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 7.009

PM7_Global_Hardness_ev 3.5045

PM7_Global_Softness_ev 0.28534741047225

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -0.876125

PM7_Electrophilicity_ev 3.4221010486517334

OPENEYE_Name (5~{S})-3-(3-morpholin-4-ium-4-ylpropyl)-5-(2-phenylethyl)-2-thioxo-1-[[4-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]phenyl]methyl]imidazolidin-4-one

SMILES c1ccc(cc1)CCC2C(=O)N(C(=S)N2Cc3ccc(cc3)c4ccccc4c5nn[n-]n5)CCC[NH+]6CCOCC6

Canonical_SMILES O=C1N(CCC[NH+]2CCOCC2)C(=S)N([C@H]1CCc1ccccc1)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1

InChI 1/C32H34N7O2S/c40-31-29(16-13-24-7-2-1-3-8-24)39(32(42)38(31)18-6-17-37-19-21-41-22-20-37)23-25-11-14-26(15-12-25)27-9-4-5-10-28(27)30-33-35-36-34-30/h1-5,7-12,14-15,29H,6,13,16-23H2/q-1/p+1/fC32H35N7O2S/h37H/q

InChI_3D 1S/C32H35N7O2S/c40-31-29(16-13-24-7-2-1-3-8-24)39(32(42)38(31)18-6-17-37-19-21-41-22-20-37)23-25-11-14-26(15-12-25)27-9-4-5-10-28(27)30-33-35-36-34-30/h1-5,7-12,14-15,29H,6,13,16-23H2,(H,33,34,35,36)/p+1/t29-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,30,10,11,6,7,12,13,27,8,9,29,32,31,22,23,24,25,28,17,18,14,15,16,26,19,20,21,33,34,35,36,39,37,38,40,41,42/E:(2,3)(7,8)(11,12)(14,15)(19,20)(21,22)(33,34)(35,36)/F:m/E:m/CRV:36-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN-NNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;;;;s22;s23;s20;s17;s18;s26s27;;s30;s30;s19;d19;d33;s34s35;s20s21s31;s21s26s28;s22s23s32;d20;s24s25;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s39;/rC:10.3758,-2.2952,0;5.9132,-12.8226,0;5.0884,-13.388,0;10.3434,-3.2947,0;9.5295,-1.7624,0;5.8417,-11.8251,0;4.1829,-12.9516,0;3.9103,-9.2089,0;5.6409,-9.0849,0;9.4556,-3.7662,0;8.6418,-2.234,0;3.8385,-8.2062,0;5.569,-8.0823,0;4.8111,-9.6431,0;4.9362,-11.3886,0;4.1022,-11.9497,0;8.6003,-3.2382,0;4.6675,-7.6379,0;3.2014,-11.5155,0;4.9162,-4.0691,0;3.6729,-5.1105,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.2885,-4.9973,0;7.7172,-3.7073,0;4.596,-6.6404,0;6.834,-4.1764,0;2.6331,-2.6058,0;3.2752,-3.3725,0;1.9911,-1.8392,0;3.0262,-10.5309,0;2.3217,-11.992,0;2.0338,-10.3957,0;1.5964,-11.2968,0;3.9172,-4.1392,0;4.5246,-5.643,0;.8675,-.4975,0;5.4471,-3.2217,0;.8675,1.5129,0;2.7452,-5.4841,0;10.8174,-2.0607,0;6.3636,-13.0396,0;5.1263,-13.8866,0;10.7677,-3.5593,0;9.5479,-1.2628,0;6.2553,-11.5442,0;3.7705,-13.2343,0;3.4967,-9.4898,0;6.0903,-9.304,0;9.4394,-4.266,0;8.2187,-1.9676,0;3.3881,-7.9892,0;5.9839,-7.8032,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;5.5687,-5.4113,0;7.9517,-4.1489,0;7.4826,-3.2657,0;4.0973,-6.6761,0;5.0948,-6.6047,0;6.5995,-3.7348,0;7.0686,-4.618,0;2.2498,-2.9269,0;3.0165,-2.2848,0;3.6585,-3.0515,0;2.8918,-3.6935,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;

Duplicates CHEMBL109094_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109094_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109094_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109094_p7_t0.sdf

Formula	C₃₂H₃₅N₇O₂S
MW	581.73
InChIKey	HJURRSJMZRNXOD-ANYBISOQNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.59
logP	4.2144
PSA	123.77
MR	178.43
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.55258
PM7_Total_Energy_ev	-6470.21818
PM7_Electronic_Energy_ev	-71732.75109
PM7_Dipole_Debye	12.92799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	-1.393
PM7_COSMO_Area_square_ang	511.59
PM7_COSMO_Volue_cubic_ang	716.55
PM7_Electron_Affinity_ev	1.393
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	7.009
PM7_Global_Hardness_ev	3.5045
PM7_Global_Softness_ev	0.28534741047225
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-0.876125
PM7_Electrophilicity_ev	3.4221010486517334
OPENEYE_Name	(5~{S})-3-(3-morpholin-4-ium-4-ylpropyl)-5-(2-phenylethyl)-2-thioxo-1-[[4-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]phenyl]methyl]imidazolidin-4-one
SMILES	c1ccc(cc1)CCC2C(=O)N(C(=S)N2Cc3ccc(cc3)c4ccccc4c5nn[n-]n5)CCC[NH+]6CCOCC6
Canonical_SMILES	O=C1N(CCC[NH+]2CCOCC2)C(=S)N([C@H]1CCc1ccccc1)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1
InChI	1/C32H34N7O2S/c40-31-29(16-13-24-7-2-1-3-8-24)39(32(42)38(31)18-6-17-37-19-21-41-22-20-37)23-25-11-14-26(15-12-25)27-9-4-5-10-28(27)30-33-35-36-34-30/h1-5,7-12,14-15,29H,6,13,16-23H2/q-1/p+1/fC32H35N7O2S/h37H/q
InChI_3D	1S/C32H35N7O2S/c40-31-29(16-13-24-7-2-1-3-8-24)39(32(42)38(31)18-6-17-37-19-21-41-22-20-37)23-25-11-14-26(15-12-25)27-9-4-5-10-28(27)30-33-35-36-34-30/h1-5,7-12,14-15,29H,6,13,16-23H2,(H,33,34,35,36)/p+1/t29-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,30,10,11,6,7,12,13,27,8,9,29,32,31,22,23,24,25,28,17,18,14,15,16,26,19,20,21,33,34,35,36,39,37,38,40,41,42/E:(2,3)(7,8)(11,12)(14,15)(19,20)(21,22)(33,34)(35,36)/F:m/E:m/CRV:36-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN-NNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;;;;s22;s23;s20;s17;s18;s26s27;;s30;s30;s19;d19;d33;s34s35;s20s21s31;s21s26s28;s22s23s32;d20;s24s25;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s39;/rC:10.3758,-2.2952,0;5.9132,-12.8226,0;5.0884,-13.388,0;10.3434,-3.2947,0;9.5295,-1.7624,0;5.8417,-11.8251,0;4.1829,-12.9516,0;3.9103,-9.2089,0;5.6409,-9.0849,0;9.4556,-3.7662,0;8.6418,-2.234,0;3.8385,-8.2062,0;5.569,-8.0823,0;4.8111,-9.6431,0;4.9362,-11.3886,0;4.1022,-11.9497,0;8.6003,-3.2382,0;4.6675,-7.6379,0;3.2014,-11.5155,0;4.9162,-4.0691,0;3.6729,-5.1105,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.2885,-4.9973,0;7.7172,-3.7073,0;4.596,-6.6404,0;6.834,-4.1764,0;2.6331,-2.6058,0;3.2752,-3.3725,0;1.9911,-1.8392,0;3.0262,-10.5309,0;2.3217,-11.992,0;2.0338,-10.3957,0;1.5964,-11.2968,0;3.9172,-4.1392,0;4.5246,-5.643,0;.8675,-.4975,0;5.4471,-3.2217,0;.8675,1.5129,0;2.7452,-5.4841,0;10.8174,-2.0607,0;6.3636,-13.0396,0;5.1263,-13.8866,0;10.7677,-3.5593,0;9.5479,-1.2628,0;6.2553,-11.5442,0;3.7705,-13.2343,0;3.4967,-9.4898,0;6.0903,-9.304,0;9.4394,-4.266,0;8.2187,-1.9676,0;3.3881,-7.9892,0;5.9839,-7.8032,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;5.5687,-5.4113,0;7.9517,-4.1489,0;7.4826,-3.2657,0;4.0973,-6.6761,0;5.0948,-6.6047,0;6.5995,-3.7348,0;7.0686,-4.618,0;2.2498,-2.9269,0;3.0165,-2.2848,0;3.6585,-3.0515,0;2.8918,-3.6935,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;
Duplicates	CHEMBL109094_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109094_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109094_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109094_p7_t0.sdf