CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111195_s0_p0_t1 (12171)

Formula C₂₇H₄₂N₇O₈

MW 592.67

InChIKey QWZXKZMZIFAKJQ-OIYOCEQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 85

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 15

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.15

logP 3.0901

PSA 255.54

MR 155.77

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.50669

PM7_Total_Energy_ev -7542.53629

PM7_Electronic_Energy_ev -81336.93811

PM7_Dipole_Debye 16.61834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.751

PM7_LUMO_Energy_ev -3.706

PM7_COSMO_Area_square_ang 538.49

PM7_COSMO_Volue_cubic_ang 736.22

PM7_Electron_Affinity_ev 3.706

PM7_Ionization_Energy_ev 11.751

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -7.7285

PM7_Electronigativity_ev 7.7285

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 7.4244514916096955

OPENEYE_Name [4-[[(1~{S})-2-[[(1~{S},2~{R})-1-[[(1~{S})-1-cyclohexyl-2-methoxy-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-nitrophenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butyl]-(diaminomethylene)ammonium

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)OC)C2CCCCC2)C(C)O)NC(=O)CCC[NH+]=C(N)N)N(=O)=O

Canonical_SMILES COC(=O)[C@H](C1CCCCC1)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1ccc(cc1)N(=O)=O)NC(=O)CCC[NH]=C(N)N

InChI 1/C27H41N7O8/c1-16(35)22(25(38)33-23(26(39)42-2)18-7-4-3-5-8-18)32-24(37)20(31-21(36)9-6-14-30-27(28)29)15-17-10-12-19(13-11-17)34(40)41/h10-13,16,18,20,22-23,35H,3-9,14-15H2,1-2H3,(H,31,36)(H,32,37)(H,33,38)(H4,28,29,30)/p+1/fC27H42N7O8/h30-33H,28-29H2/q+1

InChI_3D 1S/C27H42N7O8/c1-16(35)22(25(38)33-23(26(39)42-2)18-7-4-3-5-8-18)32-24(37)20(31-21(36)9-6-14-30-27(28)29)15-17-10-12-19(13-11-17)34(40)41/h10-13,16,18,20,22-23,30,35H,3-9,14-15,28-29H2,1-2H3,(H,31,36)(H,32,37)(H,33,38)/t16-,20+,22+,23+/m1/s1

AuxInfo 1/1/N:18,19,12,13,14,22,15,16,21,1,2,3,4,23,20,27,5,17,6,24,7,25,26,8,9,10,11,28,29,34,30,31,32,33,41,35,36,37,38,39,40,42/E:(4,5)(7,8)(10,11)(12,13)(28,29)(40,41)/F:m/E:m/CRV:34.5/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s13;s14;s15s16;;;s5;s7;s21;s22;s8s20;s9;s10s17;s18s25;s11;s11;s7s24;s8s25;s9s26;s6;d11s23;d7;d8;d9;d10;d33;d33;s27;s10s19;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s31;s32;s34;s41;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.5,-2.866,0;0,-3,0;-.866,-5.5,0;1,-7,0;6,-3.7321,0;-1.2953,-10.2875,0;-1.6382,-9.3481,0;-.3113,-10.466,0;-.9906,-8.5794,0;.3363,-9.6972,0;0,-8.75,0;-2.866,-4.5,0;2.5,-6.134,0;0,-1,0;2.5,-2.866,0;3.5,-2.866,0;4.5,-2.866,0;0,-2,0;-.866,-4.5,0;0,-7,0;-1.866,-4.5,0;7,-3.7321,0;5.5,-4.5981,0;1,-2,0;-.866,-3.5,0;0,-6,0;0,3.0104,0;5.5,-2.866,0;1,-3.7321,0;.866,-3.5,0;-1.7321,-6,0;1.5,-7.866,0;-.866,3.5104,0;.866,3.5104,0;-1.866,-3.5,0;1.5,-6.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,-10.7875,0;-1.7878,-10.3738,0;-2.0712,-9.5981,0;-1.9592,-8.9648,0;.121,-10.7172,0;-.4841,-10.9351,0;-1.4236,-8.3294,0;-.8205,-8.1092,0;.7708,-9.4498,0;.6562,-10.0815,0;.4927,-8.6651,0;-2.866,-5,0;-3.366,-4.5,0;-2.866,-4,0;2.5,-5.634,0;2.5,-6.634,0;3,-6.134,0;.5,-1,0;-.5,-1,0;2.5,-2.366,0;2.5,-3.366,0;3.5,-2.366,0;3.5,-3.366,0;4.5,-2.366,0;4.5,-3.366,0;-.5,-2,0;-.366,-4.5,0;-.5,-7,0;-1.866,-5,0;7.25,-3.299,0;7.25,-4.1651,0;5,-4.5981,0;5.75,-5.0311,0;1.25,-1.567,0;-1.299,-3.25,0;.433,-5.75,0;5.75,-2.433,0;-2.299,-3.25,0;

Duplicates CHEMBL111195_s0_p0_t1;CHEMBL111195_s0_p7_t0;CHEMBL111195_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111195_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111195_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111195_s0_p0_t1.sdf

Formula	C₂₇H₄₂N₇O₈
MW	592.67
InChIKey	QWZXKZMZIFAKJQ-OIYOCEQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	85
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	15
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.15
logP	3.0901
PSA	255.54
MR	155.77
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.50669
PM7_Total_Energy_ev	-7542.53629
PM7_Electronic_Energy_ev	-81336.93811
PM7_Dipole_Debye	16.61834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.751
PM7_LUMO_Energy_ev	-3.706
PM7_COSMO_Area_square_ang	538.49
PM7_COSMO_Volue_cubic_ang	736.22
PM7_Electron_Affinity_ev	3.706
PM7_Ionization_Energy_ev	11.751
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-7.7285
PM7_Electronigativity_ev	7.7285
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	7.4244514916096955
OPENEYE_Name	[4-[[(1~{S})-2-[[(1~{S},2~{R})-1-[[(1~{S})-1-cyclohexyl-2-methoxy-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-nitrophenyl)methyl]-2-oxo-ethyl]amino]-4-oxo-butyl]-(diaminomethylene)ammonium
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)OC)C2CCCCC2)C(C)O)NC(=O)CCC[NH+]=C(N)N)N(=O)=O
Canonical_SMILES	COC(=O)[C@H](C1CCCCC1)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1ccc(cc1)N(=O)=O)NC(=O)CCC[NH]=C(N)N
InChI	1/C27H41N7O8/c1-16(35)22(25(38)33-23(26(39)42-2)18-7-4-3-5-8-18)32-24(37)20(31-21(36)9-6-14-30-27(28)29)15-17-10-12-19(13-11-17)34(40)41/h10-13,16,18,20,22-23,35H,3-9,14-15H2,1-2H3,(H,31,36)(H,32,37)(H,33,38)(H4,28,29,30)/p+1/fC27H42N7O8/h30-33H,28-29H2/q+1
InChI_3D	1S/C27H42N7O8/c1-16(35)22(25(38)33-23(26(39)42-2)18-7-4-3-5-8-18)32-24(37)20(31-21(36)9-6-14-30-27(28)29)15-17-10-12-19(13-11-17)34(40)41/h10-13,16,18,20,22-23,30,35H,3-9,14-15,28-29H2,1-2H3,(H,31,36)(H,32,37)(H,33,38)/t16-,20+,22+,23+/m1/s1
AuxInfo	1/1/N:18,19,12,13,14,22,15,16,21,1,2,3,4,23,20,27,5,17,6,24,7,25,26,8,9,10,11,28,29,34,30,31,32,33,41,35,36,37,38,39,40,42/E:(4,5)(7,8)(10,11)(12,13)(28,29)(40,41)/F:m/E:m/CRV:34.5/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s12;s12;s13;s14;s15s16;;;s5;s7;s21;s22;s8s20;s9;s10s17;s18s25;s11;s11;s7s24;s8s25;s9s26;s6;d11s23;d7;d8;d9;d10;d33;d33;s27;s10s19;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s31;s32;s34;s41;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.5,-2.866,0;0,-3,0;-.866,-5.5,0;1,-7,0;6,-3.7321,0;-1.2953,-10.2875,0;-1.6382,-9.3481,0;-.3113,-10.466,0;-.9906,-8.5794,0;.3363,-9.6972,0;0,-8.75,0;-2.866,-4.5,0;2.5,-6.134,0;0,-1,0;2.5,-2.866,0;3.5,-2.866,0;4.5,-2.866,0;0,-2,0;-.866,-4.5,0;0,-7,0;-1.866,-4.5,0;7,-3.7321,0;5.5,-4.5981,0;1,-2,0;-.866,-3.5,0;0,-6,0;0,3.0104,0;5.5,-2.866,0;1,-3.7321,0;.866,-3.5,0;-1.7321,-6,0;1.5,-7.866,0;-.866,3.5104,0;.866,3.5104,0;-1.866,-3.5,0;1.5,-6.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,-10.7875,0;-1.7878,-10.3738,0;-2.0712,-9.5981,0;-1.9592,-8.9648,0;.121,-10.7172,0;-.4841,-10.9351,0;-1.4236,-8.3294,0;-.8205,-8.1092,0;.7708,-9.4498,0;.6562,-10.0815,0;.4927,-8.6651,0;-2.866,-5,0;-3.366,-4.5,0;-2.866,-4,0;2.5,-5.634,0;2.5,-6.634,0;3,-6.134,0;.5,-1,0;-.5,-1,0;2.5,-2.366,0;2.5,-3.366,0;3.5,-2.366,0;3.5,-3.366,0;4.5,-2.366,0;4.5,-3.366,0;-.5,-2,0;-.366,-4.5,0;-.5,-7,0;-1.866,-5,0;7.25,-3.299,0;7.25,-4.1651,0;5,-4.5981,0;5.75,-5.0311,0;1.25,-1.567,0;-1.299,-3.25,0;.433,-5.75,0;5.75,-2.433,0;-2.299,-3.25,0;
Duplicates	CHEMBL111195_s0_p0_t1;CHEMBL111195_s0_p7_t0;CHEMBL111195_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111195_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111195_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111195_s0_p0_t1.sdf