CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101151 (1232)

Formula C₃₂H₃₆N₄O₇

MW 588.66

InChIKey YXFDUNGSOONFHY-PTBMUWGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.06

logP 5.7011

PSA 155.09

MR 161.491

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.84268

PM7_Total_Energy_ev -7229.40227

PM7_Electronic_Energy_ev -73716.71483

PM7_Dipole_Debye 3.01948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -0.224

PM7_COSMO_Area_square_ang 562.75

PM7_COSMO_Volue_cubic_ang 716.68

PM7_Electron_Affinity_ev 0.224

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.4755

PM7_Electronigativity_ev 4.4755

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.355650976126073

OPENEYE_Name (3~{S})-3-(1,3-benzodioxol-5-yl)-3-[[(2~{S})-4-methyl-2-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid

SMILES c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)NC(C(=O)NC(c3ccc4c(c3)OCO4)CC(=O)O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](c1ccc2c(c1)OCO2)CC(=O)O)NC(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)C

InChI 1/C32H36N4O7/c1-19(2)14-26(31(40)35-25(17-30(38)39)22-10-13-27-28(16-22)43-18-42-27)34-29(37)15-21-8-11-23(12-9-21)33-32(41)36-24-7-5-4-6-20(24)3/h4-13,16,19,25-26H,14-15,17-18H2,1-3H3,(H,34,37)(H,35,40)(H,38,39)(H2,33,36,41)/f/h33-36,38H

InChI_3D 1S/C32H36N4O7/c1-19(2)14-26(31(40)35-25(17-30(38)39)22-10-13-27-28(16-22)43-18-42-27)34-29(37)15-21-8-11-23(12-9-21)33-32(41)36-24-7-5-4-6-20(24)3/h4-13,16,19,25-26H,14-15,17-18H2,1-3H3,(H,34,37)(H,35,40)(H,38,39)(H2,33,36,41)/t25-,26-/m0/s1

AuxInfo 1/1/N:25,26,24,1,2,3,7,4,5,6,8,9,10,29,27,11,28,23,32,14,12,13,15,16,30,31,17,18,19,21,20,22,33,36,35,34,37,39,43,38,40,41,42/E:(1,2)(8,9)(11,12)(38,39)/F:25,26,24,1,2,3,7,4,5,6,8,9,10,29,27,11,28,23,32,14,12,13,15,16,30,31,17,18,19,21,20,22,33,36,35,34,37,43,39,38,40,41,42/E:(1,2)(8,9)(11,12)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;s5;d6;;s4d5;s6d11;d3;s8d9;d7s14;s10;s11d17;;;;;;s14;;;s12s19;s21;;s13s28;s20s29;s25s26s29;s15s22;s16s22;s20s30;s19s31;d19;d20;d21;d22;s17s23;s18s23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s43;/rC:-9.7951,-6.8031,0;-8.9283,-6.3044,0;-10.6633,-6.3068,0;-7.1957,-.2813,0;-6.3261,-1.7826,0;;-8.9297,-5.2992,0;-8.0656,-.7851,0;-7.196,-2.2865,0;.868,.5079,0;.868,-1.5037,0;-6.3304,-.7826,0;0,-1.0058,0;-10.6647,-5.3016,0;-8.0701,-1.7903,0;-9.7979,-4.7927,0;1.736,0,0;1.736,-1.0071,0;-4.5998,.2198,0;-2.3665,-.6431,0;-2.596,-2.5094,0;-8.934,-3.2915,0;3.2858,-.5036,0;-11.5329,-4.8054,0;-3.0049,2.4541,0;-4.3714,2.8182,0;-5.4651,-.2814,0;-1.7306,-2.0082,0;-3.369,1.0876,0;-.8653,-1.507,0;-2.8678,.2222,0;-3.8702,1.9529,0;-8.9354,-2.2915,0;-9.7993,-3.7927,0;-1.3665,-.6417,0;-3.7331,-.279,0;-4.6012,1.2198,0;-2.8653,-1.5098,0;-3.4627,-2.0107,0;-8.0673,-3.7903,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5946,-3.5094,0;-9.7944,-7.3031,0;-8.4953,-6.5544,0;-11.0956,-6.558,0;-7.1957,.2187,0;-5.8924,-2.0314,0;-.4337,.2487,0;-8.4963,-5.0498,0;-8.4982,-.5345,0;-7.1938,-2.7865,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-11.2848,-4.3713,0;-11.781,-5.2395,0;-11.967,-4.5573,0;-2.7542,2.0214,0;-3.2555,2.8868,0;-2.5722,2.7047,0;-3.9387,3.0688,0;-4.8041,2.5676,0;-4.622,3.2509,0;-5.2145,-.7141,0;-5.7157,.1513,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-2.9363,1.3382,0;-3.8016,.8369,0;-.6147,-1.9397,0;-2.4351,.4728,0;-4.3028,1.7023,0;-9.3688,-2.0421,0;-10.2327,-3.5433,0;-1.1171,-.2083,0;-3.7324,-.779,0;-3.0272,-3.76,0;

Duplicates CHEMBL101151

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101151.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101151.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101151.sdf

Formula	C₃₂H₃₆N₄O₇
MW	588.66
InChIKey	YXFDUNGSOONFHY-PTBMUWGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.06
logP	5.7011
PSA	155.09
MR	161.491
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.84268
PM7_Total_Energy_ev	-7229.40227
PM7_Electronic_Energy_ev	-73716.71483
PM7_Dipole_Debye	3.01948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-0.224
PM7_COSMO_Area_square_ang	562.75
PM7_COSMO_Volue_cubic_ang	716.68
PM7_Electron_Affinity_ev	0.224
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.4755
PM7_Electronigativity_ev	4.4755
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.355650976126073
OPENEYE_Name	(3~{S})-3-(1,3-benzodioxol-5-yl)-3-[[(2~{S})-4-methyl-2-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid
SMILES	c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)NC(C(=O)NC(c3ccc4c(c3)OCO4)CC(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](c1ccc2c(c1)OCO2)CC(=O)O)NC(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)C
InChI	1/C32H36N4O7/c1-19(2)14-26(31(40)35-25(17-30(38)39)22-10-13-27-28(16-22)43-18-42-27)34-29(37)15-21-8-11-23(12-9-21)33-32(41)36-24-7-5-4-6-20(24)3/h4-13,16,19,25-26H,14-15,17-18H2,1-3H3,(H,34,37)(H,35,40)(H,38,39)(H2,33,36,41)/f/h33-36,38H
InChI_3D	1S/C32H36N4O7/c1-19(2)14-26(31(40)35-25(17-30(38)39)22-10-13-27-28(16-22)43-18-42-27)34-29(37)15-21-8-11-23(12-9-21)33-32(41)36-24-7-5-4-6-20(24)3/h4-13,16,19,25-26H,14-15,17-18H2,1-3H3,(H,34,37)(H,35,40)(H,38,39)(H2,33,36,41)/t25-,26-/m0/s1
AuxInfo	1/1/N:25,26,24,1,2,3,7,4,5,6,8,9,10,29,27,11,28,23,32,14,12,13,15,16,30,31,17,18,19,21,20,22,33,36,35,34,37,39,43,38,40,41,42/E:(1,2)(8,9)(11,12)(38,39)/F:25,26,24,1,2,3,7,4,5,6,8,9,10,29,27,11,28,23,32,14,12,13,15,16,30,31,17,18,19,21,20,22,33,36,35,34,37,43,39,38,40,41,42/E:(1,2)(8,9)(11,12)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;s5;d6;;s4d5;s6d11;d3;s8d9;d7s14;s10;s11d17;;;;;;s14;;;s12s19;s21;;s13s28;s20s29;s25s26s29;s15s22;s16s22;s20s30;s19s31;d19;d20;d21;d22;s17s23;s18s23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s43;/rC:-9.7951,-6.8031,0;-8.9283,-6.3044,0;-10.6633,-6.3068,0;-7.1957,-.2813,0;-6.3261,-1.7826,0;;-8.9297,-5.2992,0;-8.0656,-.7851,0;-7.196,-2.2865,0;.868,.5079,0;.868,-1.5037,0;-6.3304,-.7826,0;0,-1.0058,0;-10.6647,-5.3016,0;-8.0701,-1.7903,0;-9.7979,-4.7927,0;1.736,0,0;1.736,-1.0071,0;-4.5998,.2198,0;-2.3665,-.6431,0;-2.596,-2.5094,0;-8.934,-3.2915,0;3.2858,-.5036,0;-11.5329,-4.8054,0;-3.0049,2.4541,0;-4.3714,2.8182,0;-5.4651,-.2814,0;-1.7306,-2.0082,0;-3.369,1.0876,0;-.8653,-1.507,0;-2.8678,.2222,0;-3.8702,1.9529,0;-8.9354,-2.2915,0;-9.7993,-3.7927,0;-1.3665,-.6417,0;-3.7331,-.279,0;-4.6012,1.2198,0;-2.8653,-1.5098,0;-3.4627,-2.0107,0;-8.0673,-3.7903,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5946,-3.5094,0;-9.7944,-7.3031,0;-8.4953,-6.5544,0;-11.0956,-6.558,0;-7.1957,.2187,0;-5.8924,-2.0314,0;-.4337,.2487,0;-8.4963,-5.0498,0;-8.4982,-.5345,0;-7.1938,-2.7865,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-11.2848,-4.3713,0;-11.781,-5.2395,0;-11.967,-4.5573,0;-2.7542,2.0214,0;-3.2555,2.8868,0;-2.5722,2.7047,0;-3.9387,3.0688,0;-4.8041,2.5676,0;-4.622,3.2509,0;-5.2145,-.7141,0;-5.7157,.1513,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-2.9363,1.3382,0;-3.8016,.8369,0;-.6147,-1.9397,0;-2.4351,.4728,0;-4.3028,1.7023,0;-9.3688,-2.0421,0;-10.2327,-3.5433,0;-1.1171,-.2083,0;-3.7324,-.779,0;-3.0272,-3.76,0;
Duplicates	CHEMBL101151
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101151.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101151.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101151.sdf