CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107380_s0_p0_t0 (7874)

Formula C₃₆H₄₂N₄O₅

MW 610.75

InChIKey YWKWFKXQGRARAD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.3

logP 7.0392

PSA 102.75

MR 183.296

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.64967

PM7_Total_Energy_ev -7206.00089

PM7_Electronic_Energy_ev -75645.63931

PM7_Dipole_Debye 5.29086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -1.505

PM7_COSMO_Area_square_ang 610.1

PM7_COSMO_Volue_cubic_ang 764.88

PM7_Electron_Affinity_ev 1.505

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 7.359

PM7_Global_Hardness_ev 3.6795

PM7_Global_Softness_ev 0.2717760565294198

PM7_Chemical_Potential_ev -5.1845

PM7_Electronigativity_ev 5.1845

PM7_Back_Donation_Energy_ev -0.919875

PM7_Electrophilicity_ev 3.6525397812202747

OPENEYE_Name (4-nitrophenyl)methyl ~{N}-allyl-~{N}-[1-[(3~{R})-3-[(1~{R})-2-ethyl-3-oxo-isoindolin-1-yl]-3-phenyl-butyl]-4-piperidyl]carbamate

SMILES c1ccc(cc1)C(C2c3ccccc3C(=O)N2CC)(C)CCN4CCC(CC4)N(C(=O)OCc5ccc(cc5)[N+](=O)[O-])CC=C

Canonical_SMILES C=CCN(C(=O)OCc1ccc(cc1)[N](=O)O)[C@@H]1CCN(CC1)CC[C@@]([C@@H]1c2ccccc2C(=O)N1CC)(c1ccccc1)C

InChI 1/C36H42N4O5/c1-4-22-39(35(42)45-26-27-15-17-30(18-16-27)40(43)44)29-19-23-37(24-20-29)25-21-36(3,28-11-7-6-8-12-28)33-31-13-9-10-14-32(31)34(41)38(33)5-2/h4,6-18,29,33H,1,5,19-26H2,2-3H3

InChI_3D 1S/C36H43N4O5/c1-4-22-39(35(42)45-26-27-15-17-30(18-16-27)40(43)44)29-19-23-37(24-20-29)25-21-36(3,28-11-7-6-8-12-28)33-31-13-9-10-14-32(31)34(41)38(33)5-2/h4,6-18,29,33H,1,5,19-26H2,2-3H3,(H,43,44)/t33-,36+/m0/s1

AuxInfo 1/0/N:20,29,30,21,34,1,4,5,3,2,8,9,7,6,10,11,12,13,23,24,33,32,25,26,35,31,16,17,28,18,15,14,27,19,22,36,38,37,39,40,42,43,41,44,45/E:(7,8)(11,12)(15,16)(17,18)(19,20)(23,24)(43,44)/CRV:40.5/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;d6;d7s14;s10d11;d8s9;s12d13;s14;;d20;;;;s23;s24;s15;s23s24;;;s16;s21;;s29;s33;s17s27s30s33;s19s27s34;s25s26s35;s22s28s32;s18;s40;d19;d22;d40;s22s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;/rC:.453,6.351,0;;0,1.0058,0;-.1373,5.5437,0;1.4478,6.2493,0;.868,-.4979,0;.868,1.5137,0;.2715,4.6254,0;1.8566,5.3309,0;10.8943,1.0151,0;9.2113,.5939,0;11.1384,.04,0;9.4553,-.3812,0;1.736,-.0013,0;1.736,1.0058,0;9.932,1.2871,0;1.2705,4.5143,0;10.4201,-.6631,0;2.6938,-.3126,0;9.4369,6.8328,0;9.6797,5.8628,0;8.485,3.5021,0;5.7523,5.5433,0;6.4578,3.9582,0;4.834,5.1345,0;5.5395,3.5495,0;2.6938,1.3168,0;6.5596,4.9531,0;5.2858,.5023,0;1.0686,2.5089,0;9.6892,2.2572,0;8.9609,5.1675,0;2.8957,3.3222,0;4.2858,.5023,0;3.8093,3.7289,0;1.9822,2.9156,0;3.2858,.5022,0;4.7229,4.1355,0;8.2422,4.4722,0;10.6629,-1.6332,0;11.6244,-1.908,0;3.0028,-1.2637,0;7.7662,2.8068,0;9.9441,-2.3285,0;9.4465,3.2273,0;.2496,6.8078,0;-.4327,-.2506,0;-.4337,1.2545,0;-.6344,5.5967,0;1.7412,6.6542,0;.8677,-.9979,0;.868,2.0137,0;-.0236,4.2218,0;2.354,5.2801,0;11.2532,1.3633,0;8.7307,.732,0;11.6195,-.096,0;9.0949,-.7278,0;9.7962,7.1805,0;8.9561,6.9702,0;10.1604,5.7254,0;6.1127,5.8899,0;5.4731,5.9581,0;6.5792,3.4732,0;6.9565,3.994,0;4.714,5.6199,0;4.335,5.1017,0;5.1812,3.2007,0;5.8199,3.1355,0;3.1268,1.5668,0;6.7792,5.4022,0;5.2858,1.0023,0;5.2858,.0023,0;5.7858,.5023,0;1.2719,2.0521,0;.8652,2.9657,0;.6118,2.3056,0;9.2042,2.1358,0;10.1743,2.3786,0;8.6133,5.5268,0;9.3086,4.8081,0;2.6924,3.779,0;3.0991,2.8654,0;4.2858,.0023,0;4.2858,1.0023,0;4.0126,3.2721,0;3.606,4.1857,0;

Duplicates CHEMBL107380_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107380_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107380_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107380_s0_p0_t0.sdf

Formula	C₃₆H₄₂N₄O₅
MW	610.75
InChIKey	YWKWFKXQGRARAD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.3
logP	7.0392
PSA	102.75
MR	183.296
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.64967
PM7_Total_Energy_ev	-7206.00089
PM7_Electronic_Energy_ev	-75645.63931
PM7_Dipole_Debye	5.29086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-1.505
PM7_COSMO_Area_square_ang	610.1
PM7_COSMO_Volue_cubic_ang	764.88
PM7_Electron_Affinity_ev	1.505
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	7.359
PM7_Global_Hardness_ev	3.6795
PM7_Global_Softness_ev	0.2717760565294198
PM7_Chemical_Potential_ev	-5.1845
PM7_Electronigativity_ev	5.1845
PM7_Back_Donation_Energy_ev	-0.919875
PM7_Electrophilicity_ev	3.6525397812202747
OPENEYE_Name	(4-nitrophenyl)methyl ~{N}-allyl-~{N}-[1-[(3~{R})-3-[(1~{R})-2-ethyl-3-oxo-isoindolin-1-yl]-3-phenyl-butyl]-4-piperidyl]carbamate
SMILES	c1ccc(cc1)C(C2c3ccccc3C(=O)N2CC)(C)CCN4CCC(CC4)N(C(=O)OCc5ccc(cc5)[N+](=O)[O-])CC=C
Canonical_SMILES	C=CCN(C(=O)OCc1ccc(cc1)[N](=O)O)[C@@H]1CCN(CC1)CC[C@@]([C@@H]1c2ccccc2C(=O)N1CC)(c1ccccc1)C
InChI	1/C36H42N4O5/c1-4-22-39(35(42)45-26-27-15-17-30(18-16-27)40(43)44)29-19-23-37(24-20-29)25-21-36(3,28-11-7-6-8-12-28)33-31-13-9-10-14-32(31)34(41)38(33)5-2/h4,6-18,29,33H,1,5,19-26H2,2-3H3
InChI_3D	1S/C36H43N4O5/c1-4-22-39(35(42)45-26-27-15-17-30(18-16-27)40(43)44)29-19-23-37(24-20-29)25-21-36(3,28-11-7-6-8-12-28)33-31-13-9-10-14-32(31)34(41)38(33)5-2/h4,6-18,29,33H,1,5,19-26H2,2-3H3,(H,43,44)/t33-,36+/m0/s1
AuxInfo	1/0/N:20,29,30,21,34,1,4,5,3,2,8,9,7,6,10,11,12,13,23,24,33,32,25,26,35,31,16,17,28,18,15,14,27,19,22,36,38,37,39,40,42,43,41,44,45/E:(7,8)(11,12)(15,16)(17,18)(19,20)(23,24)(43,44)/CRV:40.5/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;d6;d7s14;s10d11;d8s9;s12d13;s14;;d20;;;;s23;s24;s15;s23s24;;;s16;s21;;s29;s33;s17s27s30s33;s19s27s34;s25s26s35;s22s28s32;s18;s40;d19;d22;d40;s22s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;/rC:.453,6.351,0;;0,1.0058,0;-.1373,5.5437,0;1.4478,6.2493,0;.868,-.4979,0;.868,1.5137,0;.2715,4.6254,0;1.8566,5.3309,0;10.8943,1.0151,0;9.2113,.5939,0;11.1384,.04,0;9.4553,-.3812,0;1.736,-.0013,0;1.736,1.0058,0;9.932,1.2871,0;1.2705,4.5143,0;10.4201,-.6631,0;2.6938,-.3126,0;9.4369,6.8328,0;9.6797,5.8628,0;8.485,3.5021,0;5.7523,5.5433,0;6.4578,3.9582,0;4.834,5.1345,0;5.5395,3.5495,0;2.6938,1.3168,0;6.5596,4.9531,0;5.2858,.5023,0;1.0686,2.5089,0;9.6892,2.2572,0;8.9609,5.1675,0;2.8957,3.3222,0;4.2858,.5023,0;3.8093,3.7289,0;1.9822,2.9156,0;3.2858,.5022,0;4.7229,4.1355,0;8.2422,4.4722,0;10.6629,-1.6332,0;11.6244,-1.908,0;3.0028,-1.2637,0;7.7662,2.8068,0;9.9441,-2.3285,0;9.4465,3.2273,0;.2496,6.8078,0;-.4327,-.2506,0;-.4337,1.2545,0;-.6344,5.5967,0;1.7412,6.6542,0;.8677,-.9979,0;.868,2.0137,0;-.0236,4.2218,0;2.354,5.2801,0;11.2532,1.3633,0;8.7307,.732,0;11.6195,-.096,0;9.0949,-.7278,0;9.7962,7.1805,0;8.9561,6.9702,0;10.1604,5.7254,0;6.1127,5.8899,0;5.4731,5.9581,0;6.5792,3.4732,0;6.9565,3.994,0;4.714,5.6199,0;4.335,5.1017,0;5.1812,3.2007,0;5.8199,3.1355,0;3.1268,1.5668,0;6.7792,5.4022,0;5.2858,1.0023,0;5.2858,.0023,0;5.7858,.5023,0;1.2719,2.0521,0;.8652,2.9657,0;.6118,2.3056,0;9.2042,2.1358,0;10.1743,2.3786,0;8.6133,5.5268,0;9.3086,4.8081,0;2.6924,3.779,0;3.0991,2.8654,0;4.2858,.0023,0;4.2858,1.0023,0;4.0126,3.2721,0;3.606,4.1857,0;
Duplicates	CHEMBL107380_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107380_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107380_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107380_s0_p0_t0.sdf