CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107380_s0_p0_t1 (7875)

Formula C₃₆H₄₃N₄O₅

MW 611.76

InChIKey YWKWFKXQGRARAD-FSPSMMCBNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.91

logP 7.362

PSA 100.11

MR 185.839

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.03725

PM7_Total_Energy_ev -7213.32771

PM7_Electronic_Energy_ev -79131.02386

PM7_Dipole_Debye 20.00574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.23

PM7_LUMO_Energy_ev -3.551

PM7_COSMO_Area_square_ang 596.38

PM7_COSMO_Volue_cubic_ang 766.73

PM7_Electron_Affinity_ev 3.551

PM7_Ionization_Energy_ev 11.23

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -7.3905

PM7_Electronigativity_ev 7.3905

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 7.1128389438729

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

SMILES c1ccc(cc1)C(C2c3ccccc3C(=O)N2CC)(C)CC[NH+]4CCC(CC4)N(C(=O)OCc5ccc(cc5)N(=O)=O)CC=C

Canonical_SMILES C=CCN(C(=O)OCc1ccc(cc1)N(=O)=O)[C@@H]1CC[N@@H+](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/p+1/fC36H43N4O5/h37H/q+1

InChI_3D 1S/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/p+1/t33-,36+/m0/s1

AuxInfo 1/1/N:20,29,30,21,34,1,4,5,3,2,8,9,7,6,10,11,12,13,23,24,33,32,25,26,35,31,16,17,28,18,15,14,27,19,22,36,40,37,39,38,41,42,43,44,45/E:(7,8)(11,12)(15,16)(17,18)(19,20)(23,24)(43,44)/F:m/E:m/CRV:40.5/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;s22s28s32;s25s26s35;d19;d22;d38;d38;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;s40;/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;12.1383,6.0303,0;11.1225,4.6238,0;12.9532,5.4418,0;11.9374,4.0353,0;1.736,-.0013,0;1.736,1.0058,0;11.2271,5.6183,0;1.2705,4.5143,0;12.8569,4.4413,0;2.6938,-.3126,0;8.9984,9.3644,0;8.0861,8.9551,0;8.6933,6.38,0;5.2883,6.1804,0;6.8492,5.4227,0;4.8494,5.2761,0;6.4102,4.5184,0;2.6938,1.3168,0;6.286,6.2491,0;5.2858,.5023,0;1.0686,2.5089,0;10.4164,6.2038,0;7.9844,7.9603,0;2.8957,3.3222,0;4.2858,.5023,0;3.8093,3.7289,0;1.9822,2.9156,0;3.2858,.5022,0;13.6676,3.8558,0;7.8827,6.9654,0;5.4081,4.4405,0;3.0028,-1.2637,0;8.5917,5.3852,0;14.58,4.2651,0;13.5659,2.861,0;9.6057,6.7893,0;.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;12.1885,6.5278,0;10.666,4.4198,0;13.4088,5.6478,0;11.8851,3.538,0;9.0493,9.8618,0;9.4038,9.0717,0;7.6807,9.2478,0;5.3406,6.6776,0;4.8076,6.3178,0;7.2545,5.13,0;7.2075,5.7714,0;4.4449,5.57,0;4.489,4.9295,0;6.3608,4.0209,0;6.8914,4.3825,0;3.1268,1.5668,0;6.1646,6.7341,0;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;10.1237,5.7985,0;10.7092,6.6092,0;8.4818,7.9094,0;7.487,8.0111,0;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;5.5309,3.9558,0;

Duplicates CHEMBL107380_s0_p0_t1;CHEMBL107380_s0_p7_t0;CHEMBL107380_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107380_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107380_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107380_s0_p0_t1.sdf

Formula	C₃₆H₄₃N₄O₅
MW	611.76
InChIKey	YWKWFKXQGRARAD-FSPSMMCBNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.91
logP	7.362
PSA	100.11
MR	185.839
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.03725
PM7_Total_Energy_ev	-7213.32771
PM7_Electronic_Energy_ev	-79131.02386
PM7_Dipole_Debye	20.00574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.23
PM7_LUMO_Energy_ev	-3.551
PM7_COSMO_Area_square_ang	596.38
PM7_COSMO_Volue_cubic_ang	766.73
PM7_Electron_Affinity_ev	3.551
PM7_Ionization_Energy_ev	11.23
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-7.3905
PM7_Electronigativity_ev	7.3905
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	7.1128389438729
OPENEYE_Name	(4-nitrophenyl)methyl ~{N}-allyl-~{N}-[1-[(3~{R})-3-[(1~{R})-2-ethyl-3-oxo-isoindolin-1-yl]-3-phenyl-butyl]piperidin-1-ium-4-yl]carbamate
SMILES	c1ccc(cc1)C(C2c3ccccc3C(=O)N2CC)(C)CC[NH+]4CCC(CC4)N(C(=O)OCc5ccc(cc5)N(=O)=O)CC=C
Canonical_SMILES	C=CCN(C(=O)OCc1ccc(cc1)N(=O)=O)[C@@H]1CC[N@@H+](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/p+1/fC36H43N4O5/h37H/q+1
InChI_3D	1S/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/p+1/t33-,36+/m0/s1
AuxInfo	1/1/N:20,29,30,21,34,1,4,5,3,2,8,9,7,6,10,11,12,13,23,24,33,32,25,26,35,31,16,17,28,18,15,14,27,19,22,36,40,37,39,38,41,42,43,44,45/E:(7,8)(11,12)(15,16)(17,18)(19,20)(23,24)(43,44)/F:m/E:m/CRV:40.5/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;s22s28s32;s25s26s35;d19;d22;d38;d38;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;s40;/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;12.1383,6.0303,0;11.1225,4.6238,0;12.9532,5.4418,0;11.9374,4.0353,0;1.736,-.0013,0;1.736,1.0058,0;11.2271,5.6183,0;1.2705,4.5143,0;12.8569,4.4413,0;2.6938,-.3126,0;8.9984,9.3644,0;8.0861,8.9551,0;8.6933,6.38,0;5.2883,6.1804,0;6.8492,5.4227,0;4.8494,5.2761,0;6.4102,4.5184,0;2.6938,1.3168,0;6.286,6.2491,0;5.2858,.5023,0;1.0686,2.5089,0;10.4164,6.2038,0;7.9844,7.9603,0;2.8957,3.3222,0;4.2858,.5023,0;3.8093,3.7289,0;1.9822,2.9156,0;3.2858,.5022,0;13.6676,3.8558,0;7.8827,6.9654,0;5.4081,4.4405,0;3.0028,-1.2637,0;8.5917,5.3852,0;14.58,4.2651,0;13.5659,2.861,0;9.6057,6.7893,0;.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;12.1885,6.5278,0;10.666,4.4198,0;13.4088,5.6478,0;11.8851,3.538,0;9.0493,9.8618,0;9.4038,9.0717,0;7.6807,9.2478,0;5.3406,6.6776,0;4.8076,6.3178,0;7.2545,5.13,0;7.2075,5.7714,0;4.4449,5.57,0;4.489,4.9295,0;6.3608,4.0209,0;6.8914,4.3825,0;3.1268,1.5668,0;6.1646,6.7341,0;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;10.1237,5.7985,0;10.7092,6.6092,0;8.4818,7.9094,0;7.487,8.0111,0;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;5.5309,3.9558,0;
Duplicates	CHEMBL107380_s0_p0_t1;CHEMBL107380_s0_p7_t0;CHEMBL107380_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107380_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107380_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107380_s0_p0_t1.sdf