CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185641_s0 (2527440)

Formula C₃₁H₃₄N₂O₆

MW 530.62

InChIKey GXLUOHGRQULBPA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 4

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 1

XLogP3 0

XLogP 4.32

logP 4.7171

PSA 93.22

MR 151.757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.94508

PM7_Total_Energy_ev -6411.57995

PM7_Electronic_Energy_ev -67030.27869

PM7_Dipole_Debye 11.72646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 497.53

PM7_COSMO_Volue_cubic_ang 649.06

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 2.836683491983968

OPENEYE_Name (3~{S},3'~{R})-3'-methyl-1-[7-[(3~{S},4'~{S})-4'-methyl-2,5'-dioxo-spiro[indoline-3,2'-tetrahydrofuran]-1-yl]heptyl]spiro[indoline-3,5'-tetrahydrofuran]-2,2'-dione

SMILES c1ccc2c(c1)C3(C(=O)N2CCCCCCCN4c5ccccc5C6(C4=O)CC(C(=O)O6)C)CC(C(=O)O3)C

Canonical_SMILES O=C1O[C@]2(C[C@H]1C)C(=O)N(c1c2cccc1)CCCCCCCN1c2ccccc2[C@@]2(C1=O)OC(=O)[C@H](C2)C

InChI 1/C31H34N2O6/c1-20-18-30(38-26(20)34)22-12-6-8-14-24(22)32(28(30)36)16-10-4-3-5-11-17-33-25-15-9-7-13-23(25)31(29(33)37)19-21(2)27(35)39-31/h6-9,12-15,20-21H,3-5,10-11,16-19H2,1-2H3

InChI_3D 1S/C31H34N2O6/c1-20-18-30(38-26(20)34)22-12-6-8-14-24(22)32(28(30)36)16-10-4-3-5-11-17-33-25-15-9-7-13-23(25)31(29(33)37)19-21(2)27(35)39-31/h6-9,12-15,20-21H,3-5,10-11,16-19H2,1-2H3/t20-,21+,30-,31-/m0/s1

AuxInfo 1/0/N:23,24,25,26,27,1,2,3,4,28,29,5,6,7,8,30,31,17,18,19,20,9,10,11,12,15,16,13,14,21,22,32,33,36,37,34,35,38,39/E:(1,2)(4,5)(6,7)(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)(36,37)(38,39)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;;;s15s17;s16s18;s9s13s17;s10s14s18;s19;s20;;s25;s25;s26;s27;s28;s29;s11s13s30;s12s14s31;d13;d14;d15;d16;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:;-2.5257,-11.8827,0;-.5,-.866,0;-2.6303,-10.8882,0;1,0,0;-1.6122,-12.2894,0;0,-1.7321,0;-1.8213,-10.3004,0;1.5,-.866,0;-.8032,-11.7016,0;1,-1.7321,0;-.9077,-10.7071,0;2.5827,-2.0685,0;.675,-11.0435,0;3.9563,-.4158,0;1.2576,-13.112,0;2.3736,-.0794,0;-.325,-12.7756,0;3.2872,.3273,0;.3441,-13.5187,0;2.4781,-1.0739,0;.175,-11.9095,0;2.4122,1.8429,0;1.2191,-15.0343,0;.8375,-6.3878,0;1.0454,-5.4096,0;.6296,-7.3659,0;1.2533,-4.4315,0;.4217,-8.3441,0;1.4612,-3.4533,0;.2137,-9.3222,0;1.6691,-2.4752,0;.0058,-10.3004,0;3.4487,-2.5685,0;1.6695,-10.939,0;4.9508,-.3113,0;2.1237,-13.612,0;3.4563,-1.2818,0;1.1531,-12.1175,0;-.25,.433,0;-2.9303,-12.1766,0;-1,-.866,0;-3.087,-10.6848,0;1.25,.433,0;-1.5599,-12.7867,0;-.25,-2.1651,0;-1.8735,-9.8031,0;1.8845,-.1834,0;2.2191,.3961,0;-.7295,-12.4817,0;-.6596,-13.1471,0;3.6917,.6212,0;-.0604,-13.8126,0;1.9792,1.5929,0;2.8452,2.0929,0;2.1622,2.2759,0;.7861,-15.2843,0;1.6521,-14.7843,0;1.4691,-15.4673,0;1.3266,-6.4917,0;.3484,-6.2838,0;.5563,-5.3057,0;1.5345,-5.5136,0;.1405,-7.262,0;1.1186,-7.4699,0;.7642,-4.3275,0;1.7424,-4.5354,0;-.0674,-8.2401,0;.9107,-8.448,0;.9721,-3.3494,0;1.9503,-3.5573,0;-.2753,-9.2183,0;.7028,-9.4262,0;

Duplicates CHEMBL5185641_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185641_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185641_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185641_s0.sdf

Formula	C₃₁H₃₄N₂O₆
MW	530.62
InChIKey	GXLUOHGRQULBPA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	4
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	1
XLogP3	0
XLogP	4.32
logP	4.7171
PSA	93.22
MR	151.757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.94508
PM7_Total_Energy_ev	-6411.57995
PM7_Electronic_Energy_ev	-67030.27869
PM7_Dipole_Debye	11.72646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	497.53
PM7_COSMO_Volue_cubic_ang	649.06
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	2.836683491983968
OPENEYE_Name	(3~{S},3'~{R})-3'-methyl-1-[7-[(3~{S},4'~{S})-4'-methyl-2,5'-dioxo-spiro[indoline-3,2'-tetrahydrofuran]-1-yl]heptyl]spiro[indoline-3,5'-tetrahydrofuran]-2,2'-dione
SMILES	c1ccc2c(c1)C3(C(=O)N2CCCCCCCN4c5ccccc5C6(C4=O)CC(C(=O)O6)C)CC(C(=O)O3)C
Canonical_SMILES	O=C1O[C@]2(C[C@H]1C)C(=O)N(c1c2cccc1)CCCCCCCN1c2ccccc2[C@@]2(C1=O)OC(=O)[C@H](C2)C
InChI	1/C31H34N2O6/c1-20-18-30(38-26(20)34)22-12-6-8-14-24(22)32(28(30)36)16-10-4-3-5-11-17-33-25-15-9-7-13-23(25)31(29(33)37)19-21(2)27(35)39-31/h6-9,12-15,20-21H,3-5,10-11,16-19H2,1-2H3
InChI_3D	1S/C31H34N2O6/c1-20-18-30(38-26(20)34)22-12-6-8-14-24(22)32(28(30)36)16-10-4-3-5-11-17-33-25-15-9-7-13-23(25)31(29(33)37)19-21(2)27(35)39-31/h6-9,12-15,20-21H,3-5,10-11,16-19H2,1-2H3/t20-,21+,30-,31-/m0/s1
AuxInfo	1/0/N:23,24,25,26,27,1,2,3,4,28,29,5,6,7,8,30,31,17,18,19,20,9,10,11,12,15,16,13,14,21,22,32,33,36,37,34,35,38,39/E:(1,2)(4,5)(6,7)(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)(36,37)(38,39)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;;;s15s17;s16s18;s9s13s17;s10s14s18;s19;s20;;s25;s25;s26;s27;s28;s29;s11s13s30;s12s14s31;d13;d14;d15;d16;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;/rC:;-2.5257,-11.8827,0;-.5,-.866,0;-2.6303,-10.8882,0;1,0,0;-1.6122,-12.2894,0;0,-1.7321,0;-1.8213,-10.3004,0;1.5,-.866,0;-.8032,-11.7016,0;1,-1.7321,0;-.9077,-10.7071,0;2.5827,-2.0685,0;.675,-11.0435,0;3.9563,-.4158,0;1.2576,-13.112,0;2.3736,-.0794,0;-.325,-12.7756,0;3.2872,.3273,0;.3441,-13.5187,0;2.4781,-1.0739,0;.175,-11.9095,0;2.4122,1.8429,0;1.2191,-15.0343,0;.8375,-6.3878,0;1.0454,-5.4096,0;.6296,-7.3659,0;1.2533,-4.4315,0;.4217,-8.3441,0;1.4612,-3.4533,0;.2137,-9.3222,0;1.6691,-2.4752,0;.0058,-10.3004,0;3.4487,-2.5685,0;1.6695,-10.939,0;4.9508,-.3113,0;2.1237,-13.612,0;3.4563,-1.2818,0;1.1531,-12.1175,0;-.25,.433,0;-2.9303,-12.1766,0;-1,-.866,0;-3.087,-10.6848,0;1.25,.433,0;-1.5599,-12.7867,0;-.25,-2.1651,0;-1.8735,-9.8031,0;1.8845,-.1834,0;2.2191,.3961,0;-.7295,-12.4817,0;-.6596,-13.1471,0;3.6917,.6212,0;-.0604,-13.8126,0;1.9792,1.5929,0;2.8452,2.0929,0;2.1622,2.2759,0;.7861,-15.2843,0;1.6521,-14.7843,0;1.4691,-15.4673,0;1.3266,-6.4917,0;.3484,-6.2838,0;.5563,-5.3057,0;1.5345,-5.5136,0;.1405,-7.262,0;1.1186,-7.4699,0;.7642,-4.3275,0;1.7424,-4.5354,0;-.0674,-8.2401,0;.9107,-8.448,0;.9721,-3.3494,0;1.9503,-3.5573,0;-.2753,-9.2183,0;.7028,-9.4262,0;
Duplicates	CHEMBL5185641_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185641_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185641_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185641_s0.sdf