CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110963_s0_t0 (11874)

Formula C₂₃H₃₃N₃O₆

MW 447.53

InChIKey VQJLJGFMNFFKDI-XRXRYMQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP 4.6167

PSA 128.53

MR 126.258

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.16831

PM7_Total_Energy_ev -5599.17048

PM7_Electronic_Energy_ev -49941.26134

PM7_Dipole_Debye 4.57532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 463.77

PM7_COSMO_Volue_cubic_ang 548.43

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 2.9672861204849394

OPENEYE_Name (2~{S})-1-[3-[[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]amino]-4-nitro-phenyl]pyrrolidine-2-carboxylic acid

SMILES c1cc(c(cc1N2CCCC2C(=O)O)NC(=O)COC3CC(CCC3C(C)C)C)[N+](=O)[O-]

Canonical_SMILES C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)Nc1cc(ccc1[N](=O)O)N1CCC[C@H]1C(=O)O)C(C)C

InChI 1/C23H33N3O6/c1-14(2)17-8-6-15(3)11-21(17)32-13-22(27)24-18-12-16(7-9-19(18)26(30)31)25-10-4-5-20(25)23(28)29/h7,9,12,14-15,17,20-21H,4-6,8,10-11,13H2,1-3H3,(H,24,27)(H,28,29)/f/h24,28H

InChI_3D 1S/C23H34N3O6/c1-14(2)17-8-6-15(3)11-21(17)32-13-22(27)24-18-12-16(7-9-19(18)26(30)31)25-10-4-5-20(25)23(28)29/h7,9,12,14-15,17,20-21H,4-6,8,10-11,13H2,1-3H3,(H,24,27)(H,28,29)(H,30,31)/t15-,17+,20+,21-/m1/s1

AuxInfo 1/1/N:20,21,19,9,10,11,1,12,2,14,13,3,22,23,16,4,17,5,6,15,18,8,7,25,24,26,29,28,31,27,30,32/E:(1,2)(28,29)(30,31)/F:20,21,19,9,10,11,1,12,2,14,13,3,22,23,16,4,17,5,6,15,18,8,7,25,24,26,29,31,28,27,30,32/E:(1,2)(30,31)/CRV:26.5/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s9;;s11;;s9;s7s10;s11s13;s12;s13s17;s16;;;s8;s17s20s21;s4s14s15;s5s8;s6;s26;d7;d8;d26;s7;s18s22;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s25;s31;/rC:1.366,3.0414,0;1.3645,4.0466,0;-.369,3.0388,0;.4993,2.5426,0;-.3705,4.044,0;.4962,4.553,0;2.9108,.2372,0;-2.1026,4.0362,0;;1.0015,0,0;-5.3997,7.412,0;-4.4139,7.2437,0;-5.6966,5.7025,0;-.3065,.9518,0;1.3133,.9518,0;-6.0428,6.6462,0;-4.0677,6.3,0;-4.7073,5.5246,0;-7.557,5.7688,0;-2.0522,6.318,0;-1.6923,7.6856,0;-2.9708,4.5323,0;-2.5561,7.1817,0;.5008,1.5426,0;-1.2388,4.5401,0;.4947,5.553,0;1.3599,6.0543,0;3.7208,.8236,0;-2.0981,3.0362,0;-.3721,6.0517,0;3.0136,-.7575,0;-3.8391,5.0284,0;1.799,2.7915,0;1.7978,4.296,0;-.8013,2.7875,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-5.8331,7.6613,0;-5.2303,7.8824,0;-4.4161,7.7437,0;-3.9218,7.3322,0;-5.6973,5.2025,0;-6.189,5.6154,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-6.3644,7.029,0;-3.7439,5.919,0;-4.8781,5.0546,0;-7.3063,5.3362,0;-7.8076,6.2015,0;-7.9896,5.5182,0;-1.6204,6.5699,0;-2.4841,6.066,0;-1.8003,5.8861,0;-1.9443,8.1175,0;-1.4404,7.2537,0;-1.2605,7.9375,0;-3.2189,4.0982,0;-2.7228,4.9665,0;-2.8081,7.6136,0;-1.241,5.0401,0;3.47,-.9616,0;

Duplicates CHEMBL110963_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110963_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110963_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110963_s0_t0.sdf

Formula	C₂₃H₃₃N₃O₆
MW	447.53
InChIKey	VQJLJGFMNFFKDI-XRXRYMQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	4.6167
PSA	128.53
MR	126.258
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.16831
PM7_Total_Energy_ev	-5599.17048
PM7_Electronic_Energy_ev	-49941.26134
PM7_Dipole_Debye	4.57532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	463.77
PM7_COSMO_Volue_cubic_ang	548.43
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	2.9672861204849394
OPENEYE_Name	(2~{S})-1-[3-[[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]amino]-4-nitro-phenyl]pyrrolidine-2-carboxylic acid
SMILES	c1cc(c(cc1N2CCCC2C(=O)O)NC(=O)COC3CC(CCC3C(C)C)C)[N+](=O)[O-]
Canonical_SMILES	C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)Nc1cc(ccc1[N](=O)O)N1CCC[C@H]1C(=O)O)C(C)C
InChI	1/C23H33N3O6/c1-14(2)17-8-6-15(3)11-21(17)32-13-22(27)24-18-12-16(7-9-19(18)26(30)31)25-10-4-5-20(25)23(28)29/h7,9,12,14-15,17,20-21H,4-6,8,10-11,13H2,1-3H3,(H,24,27)(H,28,29)/f/h24,28H
InChI_3D	1S/C23H34N3O6/c1-14(2)17-8-6-15(3)11-21(17)32-13-22(27)24-18-12-16(7-9-19(18)26(30)31)25-10-4-5-20(25)23(28)29/h7,9,12,14-15,17,20-21H,4-6,8,10-11,13H2,1-3H3,(H,24,27)(H,28,29)(H,30,31)/t15-,17+,20+,21-/m1/s1
AuxInfo	1/1/N:20,21,19,9,10,11,1,12,2,14,13,3,22,23,16,4,17,5,6,15,18,8,7,25,24,26,29,28,31,27,30,32/E:(1,2)(28,29)(30,31)/F:20,21,19,9,10,11,1,12,2,14,13,3,22,23,16,4,17,5,6,15,18,8,7,25,24,26,29,31,28,27,30,32/E:(1,2)(30,31)/CRV:26.5/rA:65cCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;s9;;s11;;s9;s7s10;s11s13;s12;s13s17;s16;;;s8;s17s20s21;s4s14s15;s5s8;s6;s26;d7;d8;d26;s7;s18s22;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s25;s31;/rC:1.366,3.0414,0;1.3645,4.0466,0;-.369,3.0388,0;.4993,2.5426,0;-.3705,4.044,0;.4962,4.553,0;2.9108,.2372,0;-2.1026,4.0362,0;;1.0015,0,0;-5.3997,7.412,0;-4.4139,7.2437,0;-5.6966,5.7025,0;-.3065,.9518,0;1.3133,.9518,0;-6.0428,6.6462,0;-4.0677,6.3,0;-4.7073,5.5246,0;-7.557,5.7688,0;-2.0522,6.318,0;-1.6923,7.6856,0;-2.9708,4.5323,0;-2.5561,7.1817,0;.5008,1.5426,0;-1.2388,4.5401,0;.4947,5.553,0;1.3599,6.0543,0;3.7208,.8236,0;-2.0981,3.0362,0;-.3721,6.0517,0;3.0136,-.7575,0;-3.8391,5.0284,0;1.799,2.7915,0;1.7978,4.296,0;-.8013,2.7875,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-5.8331,7.6613,0;-5.2303,7.8824,0;-4.4161,7.7437,0;-3.9218,7.3322,0;-5.6973,5.2025,0;-6.189,5.6154,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-6.3644,7.029,0;-3.7439,5.919,0;-4.8781,5.0546,0;-7.3063,5.3362,0;-7.8076,6.2015,0;-7.9896,5.5182,0;-1.6204,6.5699,0;-2.4841,6.066,0;-1.8003,5.8861,0;-1.9443,8.1175,0;-1.4404,7.2537,0;-1.2605,7.9375,0;-3.2189,4.0982,0;-2.7228,4.9665,0;-2.8081,7.6136,0;-1.241,5.0401,0;3.47,-.9616,0;
Duplicates	CHEMBL110963_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110963_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110963_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110963_s0_t0.sdf