CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192244 (2534618)

Formula C₂₇H₂₂N₂O₆

MW 470.48

InChIKey MAJYGNYMOANPNU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.9969

PSA 93.22

MR 131.581

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.77112

PM7_Total_Energy_ev -5755.93951

PM7_Electronic_Energy_ev -52227.07437

PM7_Dipole_Debye 5.67762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 442.48

PM7_COSMO_Volue_cubic_ang 543.85

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -4.8675

PM7_Electronigativity_ev 4.8675

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 2.8946311850946853

OPENEYE_Name (3~{S})-3'-methylene-1-[3-[(3~{S})-4'-methylene-2,5'-dioxo-spiro[indoline-3,2'-tetrahydrofuran]-1-yl]propyl]spiro[indoline-3,5'-tetrahydrofuran]-2,2'-dione

SMILES c1ccc2c(c1)C3(C(=O)N2CCCN4c5ccccc5C6(C4=O)CC(=C)C(=O)O6)CC(=C)C(=O)O3

Canonical_SMILES C=C1C[C@@]2(OC1=O)C(=O)N(c1c2cccc1)CCCN1c2ccccc2[C@]2(C1=O)CC(=C)C(=O)O2

InChI 1/C27H22N2O6/c1-16-14-26(34-22(16)30)18-8-3-5-10-20(18)28(24(26)32)12-7-13-29-21-11-6-4-9-19(21)27(25(29)33)15-17(2)23(31)35-27/h3-6,8-11H,1-2,7,12-15H2

InChI_3D 1S/C27H22N2O6/c1-16-14-26(34-22(16)30)18-8-3-5-10-20(18)28(24(26)32)12-7-13-29-21-11-6-4-9-19(21)27(25(29)33)15-17(2)23(31)35-27/h3-6,8-11H,1-2,7,12-15H2/t26-,27-/m0/s1

AuxInfo 1/0/N:19,20,1,2,3,4,25,5,6,7,8,26,27,21,22,13,14,9,10,11,12,15,16,17,18,23,24,28,29,30,31,32,33,34,35/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;d13;d14;s13;s14;s9s17s21;s10s18s22;;s25;s25;s11s17s26;s12s18s27;d15;d16;d17;d18;s15s23;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s26;s26;s27;s27;/rC:;2.5066,-8.863,0;-.5,-.866,0;3.0066,-7.997,0;1,0,0;1.5066,-8.863,0;0,-1.7321,0;2.5066,-7.1309,0;1.5,-.866,0;1.0066,-7.997,0;1,-1.7321,0;1.5066,-7.1309,0;3.9563,-.4158,0;-1.4497,-8.4472,0;3.2872,.3273,0;-.7806,-9.1903,0;2.5827,-2.0685,0;-.0761,-6.7945,0;4.9508,-.3113,0;-2.4442,-8.5517,0;3.4563,-1.2818,0;-.9497,-7.5811,0;2.4781,-1.0739,0;.0285,-7.789,0;1.2533,-4.4315,0;1.4612,-3.4533,0;1.0454,-5.4096,0;1.6691,-2.4752,0;.8375,-6.3878,0;3.4951,1.3055,0;-.9885,-10.1684,0;3.4487,-2.5685,0;-.9421,-6.2945,0;2.3736,-.0794,0;.133,-8.7836,0;-.25,.433,0;2.7566,-9.296,0;-1,-.866,0;3.5066,-7.997,0;1.25,.433,0;1.2566,-9.296,0;-.25,-2.1651,0;2.7566,-6.6979,0;5.2447,-.7158,0;5.1542,.1455,0;-2.6476,-9.0085,0;-2.7381,-8.1472,0;3.9131,-1.4852,0;3.3018,-1.7574,0;-1.4065,-7.3778,0;-.7952,-7.1056,0;1.7424,-4.5354,0;.7642,-4.3275,0;.9721,-3.3494,0;1.9503,-3.5573,0;1.5345,-5.5136,0;.5563,-5.3057,0;

Duplicates CHEMBL5192244

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192244.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192244.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192244.sdf

Formula	C₂₇H₂₂N₂O₆
MW	470.48
InChIKey	MAJYGNYMOANPNU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.9969
PSA	93.22
MR	131.581
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.77112
PM7_Total_Energy_ev	-5755.93951
PM7_Electronic_Energy_ev	-52227.07437
PM7_Dipole_Debye	5.67762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	442.48
PM7_COSMO_Volue_cubic_ang	543.85
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-4.8675
PM7_Electronigativity_ev	4.8675
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	2.8946311850946853
OPENEYE_Name	(3~{S})-3'-methylene-1-[3-[(3~{S})-4'-methylene-2,5'-dioxo-spiro[indoline-3,2'-tetrahydrofuran]-1-yl]propyl]spiro[indoline-3,5'-tetrahydrofuran]-2,2'-dione
SMILES	c1ccc2c(c1)C3(C(=O)N2CCCN4c5ccccc5C6(C4=O)CC(=C)C(=O)O6)CC(=C)C(=O)O3
Canonical_SMILES	C=C1C[C@@]2(OC1=O)C(=O)N(c1c2cccc1)CCCN1c2ccccc2[C@]2(C1=O)CC(=C)C(=O)O2
InChI	1/C27H22N2O6/c1-16-14-26(34-22(16)30)18-8-3-5-10-20(18)28(24(26)32)12-7-13-29-21-11-6-4-9-19(21)27(25(29)33)15-17(2)23(31)35-27/h3-6,8-11H,1-2,7,12-15H2
InChI_3D	1S/C27H22N2O6/c1-16-14-26(34-22(16)30)18-8-3-5-10-20(18)28(24(26)32)12-7-13-29-21-11-6-4-9-19(21)27(25(29)33)15-17(2)23(31)35-27/h3-6,8-11H,1-2,7,12-15H2/t26-,27-/m0/s1
AuxInfo	1/0/N:19,20,1,2,3,4,25,5,6,7,8,26,27,21,22,13,14,9,10,11,12,15,16,17,18,23,24,28,29,30,31,32,33,34,35/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;d13;d14;s13;s14;s9s17s21;s10s18s22;;s25;s25;s11s17s26;s12s18s27;d15;d16;d17;d18;s15s23;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s26;s26;s27;s27;/rC:;2.5066,-8.863,0;-.5,-.866,0;3.0066,-7.997,0;1,0,0;1.5066,-8.863,0;0,-1.7321,0;2.5066,-7.1309,0;1.5,-.866,0;1.0066,-7.997,0;1,-1.7321,0;1.5066,-7.1309,0;3.9563,-.4158,0;-1.4497,-8.4472,0;3.2872,.3273,0;-.7806,-9.1903,0;2.5827,-2.0685,0;-.0761,-6.7945,0;4.9508,-.3113,0;-2.4442,-8.5517,0;3.4563,-1.2818,0;-.9497,-7.5811,0;2.4781,-1.0739,0;.0285,-7.789,0;1.2533,-4.4315,0;1.4612,-3.4533,0;1.0454,-5.4096,0;1.6691,-2.4752,0;.8375,-6.3878,0;3.4951,1.3055,0;-.9885,-10.1684,0;3.4487,-2.5685,0;-.9421,-6.2945,0;2.3736,-.0794,0;.133,-8.7836,0;-.25,.433,0;2.7566,-9.296,0;-1,-.866,0;3.5066,-7.997,0;1.25,.433,0;1.2566,-9.296,0;-.25,-2.1651,0;2.7566,-6.6979,0;5.2447,-.7158,0;5.1542,.1455,0;-2.6476,-9.0085,0;-2.7381,-8.1472,0;3.9131,-1.4852,0;3.3018,-1.7574,0;-1.4065,-7.3778,0;-.7952,-7.1056,0;1.7424,-4.5354,0;.7642,-4.3275,0;.9721,-3.3494,0;1.9503,-3.5573,0;1.5345,-5.5136,0;.5563,-5.3057,0;
Duplicates	CHEMBL5192244
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192244.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192244.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192244.sdf