CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103907_p0_t1 (4030)

Formula C₂₄H₃₁N₇O₅S

MW 529.61

InChIKey GQZQAJBNKMLYQV-VFGQINDFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.13

logP 3.4982

PSA 234.98

MR 145

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 258.11271

PM7_Total_Energy_ev -6305.43613

PM7_Electronic_Energy_ev -67014.04149

PM7_Dipole_Debye 21.59982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.02

PM7_LUMO_Energy_ev -6.022

PM7_COSMO_Area_square_ang 430.84

PM7_COSMO_Volue_cubic_ang 629.52

PM7_Electron_Affinity_ev 6.022

PM7_Ionization_Energy_ev 13.02

PM7_Energy_Gap_ev 6.998

PM7_Global_Hardness_ev 3.499

PM7_Global_Softness_ev 0.2857959416976279

PM7_Chemical_Potential_ev -9.521

PM7_Electronigativity_ev 9.521

PM7_Back_Donation_Energy_ev -0.87475

PM7_Electrophilicity_ev 12.95362117747928

OPENEYE_Name [(4~{S})-4-azaniumyl-5-[[(1~{S})-2-methoxy-1-[[1-(2-nitrophenyl)sulfanylindol-3-yl]methyl]-2-oxo-ethyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium

SMILES c1ccc2c(c1)c(cn2Sc3ccccc3N(=O)=O)CC(C(=O)OC)NC(=O)C(CCC[NH+]=C(N)N)[NH3+]

Canonical_SMILES COC(=O)[C@H](Cc1cn(c2c1cccc2)Sc1ccccc1N(=O)=O)NC(=O)[C@H](CCC[NH]=C(N)N)[NH3+]

InChI 1/C24H29N7O5S/c1-36-23(33)18(29-22(32)17(25)8-6-12-28-24(26)27)13-15-14-30(19-9-3-2-7-16(15)19)37-21-11-5-4-10-20(21)31(34)35/h2-5,7,9-11,14,17-18H,6,8,12-13,25H2,1H3,(H,29,32)(H4,26,27,28)/p+2/fC24H31N7O5S/h25,28-29H,26-27H2/q+2

InChI_3D 1S/C24H30N7O5S/c1-36-23(33)18(29-22(32)17(25)8-6-12-28-24(26)27)13-15-14-30(19-9-3-2-7-16(15)19)37-21-11-5-4-10-20(21)31(34)35/h2-5,7,9-11,14,17-18,28H,6,8,12-13,25-27H2,1H3,(H,29,32)/p+1/t17-,18-/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,20,5,21,6,7,8,22,19,9,11,10,23,24,12,13,14,15,16,17,31,26,27,30,28,25,29,32,33,34,35,36,37/E:(26,27)(34,35)/F:m/E:m/CRV:31.5/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d9s10;d6s10;d7;d8s13;;;;;s11;;s20;s20;s15s21;s16s19;s9s12;s17;s17;s15s24;s13;d17s22;s23;d15;d16;d29;d29;s16s18;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s27;s27;s28;s30;s31;s31;s31;/rC:;0,1.0058,0;5.9474,2.8939,0;5.6412,1.9419,0;.868,-.4978,0;.868,1.5138,0;5.2804,3.639,0;4.6579,1.7329,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.2972,3.43,0;3.981,2.4759,0;2.1527,-3.5018,0;3.6207,-3.1657,0;1.7684,-8.3581,0;4.9078,-4.3247,0;3.0028,-1.2636,0;1.8196,-5.7129,0;1.5106,-4.7618,0;2.1285,-6.6639,0;1.2016,-3.8107,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.0773,-9.3092,0;.7902,-8.1502,0;2.3607,-2.5236,0;3.6302,4.1751,0;2.4375,-7.615,0;.8927,-2.8597,0;2.8958,-4.1709,0;2.9515,-3.9088,0;2.6515,3.9701,0;3.942,5.1252,0;4.5988,-3.3737,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;6.4365,2.9979,0;5.9763,1.5708,0;.8677,-.9978,0;.868,2.0138,0;5.4356,4.1143,0;4.5048,1.2569,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0623,-4.8003,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.2951,-5.5584,0;1.344,-5.8674,0;1.0351,-4.9163,0;1.9861,-4.6073,0;2.6041,-6.5095,0;1.653,-6.8184,0;.7261,-3.9652,0;3.7873,-2.0602,0;2.5664,-9.4132,0;1.7427,-9.6807,0;.4556,-8.5217,0;.6357,-7.6746,0;1.9891,-2.189,0;2.9266,-7.719,0;1.3682,-2.7052,0;.4171,-3.0141,0;.7382,-2.3841,0;

Duplicates CHEMBL103907_p0_t1;CHEMBL103907_p7_t0;CHEMBL103907_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103907_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103907_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103907_p0_t1.sdf

Formula	C₂₄H₃₁N₇O₅S
MW	529.61
InChIKey	GQZQAJBNKMLYQV-VFGQINDFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.13
logP	3.4982
PSA	234.98
MR	145
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	258.11271
PM7_Total_Energy_ev	-6305.43613
PM7_Electronic_Energy_ev	-67014.04149
PM7_Dipole_Debye	21.59982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.02
PM7_LUMO_Energy_ev	-6.022
PM7_COSMO_Area_square_ang	430.84
PM7_COSMO_Volue_cubic_ang	629.52
PM7_Electron_Affinity_ev	6.022
PM7_Ionization_Energy_ev	13.02
PM7_Energy_Gap_ev	6.998
PM7_Global_Hardness_ev	3.499
PM7_Global_Softness_ev	0.2857959416976279
PM7_Chemical_Potential_ev	-9.521
PM7_Electronigativity_ev	9.521
PM7_Back_Donation_Energy_ev	-0.87475
PM7_Electrophilicity_ev	12.95362117747928
OPENEYE_Name	[(4~{S})-4-azaniumyl-5-[[(1~{S})-2-methoxy-1-[[1-(2-nitrophenyl)sulfanylindol-3-yl]methyl]-2-oxo-ethyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	c1ccc2c(c1)c(cn2Sc3ccccc3N(=O)=O)CC(C(=O)OC)NC(=O)C(CCC[NH+]=C(N)N)[NH3+]
Canonical_SMILES	COC(=O)[C@H](Cc1cn(c2c1cccc2)Sc1ccccc1N(=O)=O)NC(=O)[C@H](CCC[NH]=C(N)N)[NH3+]
InChI	1/C24H29N7O5S/c1-36-23(33)18(29-22(32)17(25)8-6-12-28-24(26)27)13-15-14-30(19-9-3-2-7-16(15)19)37-21-11-5-4-10-20(21)31(34)35/h2-5,7,9-11,14,17-18H,6,8,12-13,25H2,1H3,(H,29,32)(H4,26,27,28)/p+2/fC24H31N7O5S/h25,28-29H,26-27H2/q+2
InChI_3D	1S/C24H30N7O5S/c1-36-23(33)18(29-22(32)17(25)8-6-12-28-24(26)27)13-15-14-30(19-9-3-2-7-16(15)19)37-21-11-5-4-10-20(21)31(34)35/h2-5,7,9-11,14,17-18,28H,6,8,12-13,25-27H2,1H3,(H,29,32)/p+1/t17-,18-/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,20,5,21,6,7,8,22,19,9,11,10,23,24,12,13,14,15,16,17,31,26,27,30,28,25,29,32,33,34,35,36,37/E:(26,27)(34,35)/F:m/E:m/CRV:31.5/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d9s10;d6s10;d7;d8s13;;;;;s11;;s20;s20;s15s21;s16s19;s9s12;s17;s17;s15s24;s13;d17s22;s23;d15;d16;d29;d29;s16s18;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s27;s27;s28;s30;s31;s31;s31;/rC:;0,1.0058,0;5.9474,2.8939,0;5.6412,1.9419,0;.868,-.4978,0;.868,1.5138,0;5.2804,3.639,0;4.6579,1.7329,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.2972,3.43,0;3.981,2.4759,0;2.1527,-3.5018,0;3.6207,-3.1657,0;1.7684,-8.3581,0;4.9078,-4.3247,0;3.0028,-1.2636,0;1.8196,-5.7129,0;1.5106,-4.7618,0;2.1285,-6.6639,0;1.2016,-3.8107,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.0773,-9.3092,0;.7902,-8.1502,0;2.3607,-2.5236,0;3.6302,4.1751,0;2.4375,-7.615,0;.8927,-2.8597,0;2.8958,-4.1709,0;2.9515,-3.9088,0;2.6515,3.9701,0;3.942,5.1252,0;4.5988,-3.3737,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;6.4365,2.9979,0;5.9763,1.5708,0;.8677,-.9978,0;.868,2.0138,0;5.4356,4.1143,0;4.5048,1.2569,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0623,-4.8003,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.2951,-5.5584,0;1.344,-5.8674,0;1.0351,-4.9163,0;1.9861,-4.6073,0;2.6041,-6.5095,0;1.653,-6.8184,0;.7261,-3.9652,0;3.7873,-2.0602,0;2.5664,-9.4132,0;1.7427,-9.6807,0;.4556,-8.5217,0;.6357,-7.6746,0;1.9891,-2.189,0;2.9266,-7.719,0;1.3682,-2.7052,0;.4171,-3.0141,0;.7382,-2.3841,0;
Duplicates	CHEMBL103907_p0_t1;CHEMBL103907_p7_t0;CHEMBL103907_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103907_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103907_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103907_p0_t1.sdf