CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199882 (2542877)

Formula C₂₃H₂₂N₂O₄

MW 390.44

InChIKey VLRVJBVOJDYBIN-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.5259

PSA 74.76

MR 116.036

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.91063

PM7_Total_Energy_ev -4674.63912

PM7_Electronic_Energy_ev -37064.29237

PM7_Dipole_Debye 10.48633

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -1.212

PM7_COSMO_Area_square_ang 411.64

PM7_COSMO_Volue_cubic_ang 472.57

PM7_Electron_Affinity_ev 1.212

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -5.215

PM7_Electronigativity_ev 5.215

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 3.396980389707719

OPENEYE_Name 1-[7-(2,3-dioxoindolin-1-yl)heptyl]indoline-2,3-dione

SMILES c1ccc2c(c1)C(=O)C(=O)N2CCCCCCCN3c4ccccc4C(=O)C3=O

Canonical_SMILES O=C1C(=O)c2c(N1CCCCCCCN1c3ccccc3C(=O)C1=O)cccc2

InChI 1/C23H22N2O4/c26-20-16-10-4-6-12-18(16)24(22(20)28)14-8-2-1-3-9-15-25-19-13-7-5-11-17(19)21(27)23(25)29/h4-7,10-13H,1-3,8-9,14-15H2

InChI_3D 1S/C23H22N2O4/c26-20-16-10-4-6-12-18(16)24(22(20)28)14-8-2-1-3-9-15-25-19-13-7-5-11-17(19)21(27)23(25)29/h4-7,10-13H,1-3,8-9,14-15H2

AuxInfo 1/0/N:17,18,19,1,2,3,4,20,21,5,6,7,8,22,23,9,10,11,12,13,14,15,16,24,25,26,27,28,29/E:(2,3)(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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s13;s14;;s17;s17;s18;s19;s20;s21;s11s15s22;s12s16s23;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;7.8596,10.2423,0;0,1.0058,0;7.8596,9.2365,0;.868,-.4978,0;6.9916,10.7401,0;.868,1.5138,0;6.9916,8.7285,0;1.736,-.0012,0;6.1236,10.2435,0;1.736,1.0058,0;6.1236,9.2365,0;2.6938,-.3125,0;5.1658,10.5548,0;3.2858,.5023,0;4.5738,9.74,0;3.9298,5.1211,0;3.6208,4.1701,0;4.2388,6.0722,0;3.3118,3.219,0;4.5478,7.0233,0;3.0028,2.268,0;4.8568,7.9743,0;2.6938,1.3169,0;5.1658,8.9254,0;3.0028,-1.2636,0;4.8569,11.5059,0;4.2858,.5024,0;3.5738,9.7399,0;-.4327,-.2506,0;8.2923,10.4929,0;-.4337,1.2545,0;8.2934,8.9878,0;.8677,-.9978,0;6.9919,11.2401,0;.868,2.0138,0;6.9916,8.2285,0;3.4543,5.2756,0;4.4054,4.9666,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7633,6.2267,0;4.7144,5.9177,0;3.7873,3.0645,0;2.8363,3.3735,0;4.0723,7.1778,0;5.0234,6.8688,0;3.4783,2.1135,0;2.5273,2.4225,0;4.3813,8.1288,0;5.3324,7.8198,0;

Duplicates CHEMBL5199882

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199882.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199882.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199882.sdf

Formula	C₂₃H₂₂N₂O₄
MW	390.44
InChIKey	VLRVJBVOJDYBIN-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.5259
PSA	74.76
MR	116.036
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.91063
PM7_Total_Energy_ev	-4674.63912
PM7_Electronic_Energy_ev	-37064.29237
PM7_Dipole_Debye	10.48633
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-1.212
PM7_COSMO_Area_square_ang	411.64
PM7_COSMO_Volue_cubic_ang	472.57
PM7_Electron_Affinity_ev	1.212
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-5.215
PM7_Electronigativity_ev	5.215
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	3.396980389707719
OPENEYE_Name	1-[7-(2,3-dioxoindolin-1-yl)heptyl]indoline-2,3-dione
SMILES	c1ccc2c(c1)C(=O)C(=O)N2CCCCCCCN3c4ccccc4C(=O)C3=O
Canonical_SMILES	O=C1C(=O)c2c(N1CCCCCCCN1c3ccccc3C(=O)C1=O)cccc2
InChI	1/C23H22N2O4/c26-20-16-10-4-6-12-18(16)24(22(20)28)14-8-2-1-3-9-15-25-19-13-7-5-11-17(19)21(27)23(25)29/h4-7,10-13H,1-3,8-9,14-15H2
InChI_3D	1S/C23H22N2O4/c26-20-16-10-4-6-12-18(16)24(22(20)28)14-8-2-1-3-9-15-25-19-13-7-5-11-17(19)21(27)23(25)29/h4-7,10-13H,1-3,8-9,14-15H2
AuxInfo	1/0/N:17,18,19,1,2,3,4,20,21,5,6,7,8,22,23,9,10,11,12,13,14,15,16,24,25,26,27,28,29/E:(2,3)(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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s13;s14;;s17;s17;s18;s19;s20;s21;s11s15s22;s12s16s23;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;7.8596,10.2423,0;0,1.0058,0;7.8596,9.2365,0;.868,-.4978,0;6.9916,10.7401,0;.868,1.5138,0;6.9916,8.7285,0;1.736,-.0012,0;6.1236,10.2435,0;1.736,1.0058,0;6.1236,9.2365,0;2.6938,-.3125,0;5.1658,10.5548,0;3.2858,.5023,0;4.5738,9.74,0;3.9298,5.1211,0;3.6208,4.1701,0;4.2388,6.0722,0;3.3118,3.219,0;4.5478,7.0233,0;3.0028,2.268,0;4.8568,7.9743,0;2.6938,1.3169,0;5.1658,8.9254,0;3.0028,-1.2636,0;4.8569,11.5059,0;4.2858,.5024,0;3.5738,9.7399,0;-.4327,-.2506,0;8.2923,10.4929,0;-.4337,1.2545,0;8.2934,8.9878,0;.8677,-.9978,0;6.9919,11.2401,0;.868,2.0138,0;6.9916,8.2285,0;3.4543,5.2756,0;4.4054,4.9666,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7633,6.2267,0;4.7144,5.9177,0;3.7873,3.0645,0;2.8363,3.3735,0;4.0723,7.1778,0;5.0234,6.8688,0;3.4783,2.1135,0;2.5273,2.4225,0;4.3813,8.1288,0;5.3324,7.8198,0;
Duplicates	CHEMBL5199882
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199882.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199882.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199882.sdf