CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195334 (108459)

Formula C₂₄H₂₂N₂O₄

MW 402.45

InChIKey YGIABALXNBVHBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 4.109

PSA 70.83

MR 121.275

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.94024

PM7_Total_Energy_ev -4797.01727

PM7_Electronic_Energy_ev -38808.7008

PM7_Dipole_Debye 7.32605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev -1.584

PM7_COSMO_Area_square_ang 412.55

PM7_COSMO_Volue_cubic_ang 474.21

PM7_Electron_Affinity_ev 1.584

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 6.773

PM7_Global_Hardness_ev 3.3865

PM7_Global_Softness_ev 0.2952901225454009

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -0.846625

PM7_Electrophilicity_ev 3.6476997268566365

OPENEYE_Name 1-[4-[7-(diethylamino)-4-methyl-2-oxo-chromen-3-yl]phenyl]pyrrole-2,5-dione

SMILES c1cc(ccc1c2c(c3ccc(cc3oc2=O)N(CC)CC)C)N4C(=O)C=CC4=O

Canonical_SMILES CCN(c1ccc2c(c1)oc(=O)c(c2C)c1ccc(cc1)N1C(=O)C=CC1=O)CC

InChI 1/C24H22N2O4/c1-4-25(5-2)18-10-11-19-15(3)23(24(29)30-20(19)14-18)16-6-8-17(9-7-16)26-21(27)12-13-22(26)28/h6-14H,4-5H2,1-3H3

InChI_3D 1S/C24H22N2O4/c1-4-25(5-2)18-10-11-19-15(3)23(24(29)30-20(19)14-18)16-6-8-17(9-7-16)26-21(27)12-13-22(26)28/h6-14H,4-5H2,1-3H3

AuxInfo 1/0/N:21,22,20,23,24,1,2,4,5,6,3,13,14,7,16,8,10,11,9,12,17,18,15,19,26,25,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(12,13)(21,22)(27,28)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;;d13;s8;s9d15;s13;s14;s15;s16;;;s21;s22;s10s17s18;s11s23s24;d17;d18;d19;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:1.3645,4.0568,0;-.3705,4.0542,0;-1.247,8.3073,0;1.366,3.0516,0;-.369,3.049,0;-1.2541,9.3079,0;.4909,9.3204,0;.4962,4.553,0;-.3808,7.8075,0;.4993,2.5426,0;-.3852,9.8144,0;.4898,8.3134,0;;1.0015,0,0;.4935,6.303,0;-.378,6.806,0;-.3065,.9518,0;1.3133,.9518,0;1.3641,6.809,0;-1.2433,6.3048,0;-2.1316,11.8019,0;1.3324,11.8268,0;-1.262,11.3081,0;.47,11.3206,0;.5008,1.5426,0;-.3924,10.8143,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.2311,6.3107,0;1.3633,7.8181,0;1.7967,4.3081,0;-.8036,4.3041,0;-1.679,8.0557,0;1.8001,2.8036,0;-.8024,2.7996,0;-1.6885,9.5554,0;.9228,9.5724,0;-.2944,-.4041,0;1.2949,-.4049,0;-.9927,5.8721,0;-1.4939,6.7374,0;-1.676,6.0541,0;-2.3785,11.3671,0;-1.8847,12.2367,0;-2.5664,12.0487,0;1.0793,12.258,0;1.5855,11.3956,0;1.7636,12.0799,0;-1.0151,11.7429,0;-1.5089,10.8733,0;.7231,10.8894,0;.2169,11.7518,0;

Duplicates ChEBI195334

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195334.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195334.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195334.sdf

Formula	C₂₄H₂₂N₂O₄
MW	402.45
InChIKey	YGIABALXNBVHBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	4.109
PSA	70.83
MR	121.275
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.94024
PM7_Total_Energy_ev	-4797.01727
PM7_Electronic_Energy_ev	-38808.7008
PM7_Dipole_Debye	7.32605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	-1.584
PM7_COSMO_Area_square_ang	412.55
PM7_COSMO_Volue_cubic_ang	474.21
PM7_Electron_Affinity_ev	1.584
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	6.773
PM7_Global_Hardness_ev	3.3865
PM7_Global_Softness_ev	0.2952901225454009
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-0.846625
PM7_Electrophilicity_ev	3.6476997268566365
OPENEYE_Name	1-[4-[7-(diethylamino)-4-methyl-2-oxo-chromen-3-yl]phenyl]pyrrole-2,5-dione
SMILES	c1cc(ccc1c2c(c3ccc(cc3oc2=O)N(CC)CC)C)N4C(=O)C=CC4=O
Canonical_SMILES	CCN(c1ccc2c(c1)oc(=O)c(c2C)c1ccc(cc1)N1C(=O)C=CC1=O)CC
InChI	1/C24H22N2O4/c1-4-25(5-2)18-10-11-19-15(3)23(24(29)30-20(19)14-18)16-6-8-17(9-7-16)26-21(27)12-13-22(26)28/h6-14H,4-5H2,1-3H3
InChI_3D	1S/C24H22N2O4/c1-4-25(5-2)18-10-11-19-15(3)23(24(29)30-20(19)14-18)16-6-8-17(9-7-16)26-21(27)12-13-22(26)28/h6-14H,4-5H2,1-3H3
AuxInfo	1/0/N:21,22,20,23,24,1,2,4,5,6,3,13,14,7,16,8,10,11,9,12,17,18,15,19,26,25,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(12,13)(21,22)(27,28)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;;d13;s8;s9d15;s13;s14;s15;s16;;;s21;s22;s10s17s18;s11s23s24;d17;d18;d19;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:1.3645,4.0568,0;-.3705,4.0542,0;-1.247,8.3073,0;1.366,3.0516,0;-.369,3.049,0;-1.2541,9.3079,0;.4909,9.3204,0;.4962,4.553,0;-.3808,7.8075,0;.4993,2.5426,0;-.3852,9.8144,0;.4898,8.3134,0;;1.0015,0,0;.4935,6.303,0;-.378,6.806,0;-.3065,.9518,0;1.3133,.9518,0;1.3641,6.809,0;-1.2433,6.3048,0;-2.1316,11.8019,0;1.3324,11.8268,0;-1.262,11.3081,0;.47,11.3206,0;.5008,1.5426,0;-.3924,10.8143,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.2311,6.3107,0;1.3633,7.8181,0;1.7967,4.3081,0;-.8036,4.3041,0;-1.679,8.0557,0;1.8001,2.8036,0;-.8024,2.7996,0;-1.6885,9.5554,0;.9228,9.5724,0;-.2944,-.4041,0;1.2949,-.4049,0;-.9927,5.8721,0;-1.4939,6.7374,0;-1.676,6.0541,0;-2.3785,11.3671,0;-1.8847,12.2367,0;-2.5664,12.0487,0;1.0793,12.258,0;1.5855,11.3956,0;1.7636,12.0799,0;-1.0151,11.7429,0;-1.5089,10.8733,0;.7231,10.8894,0;.2169,11.7518,0;
Duplicates	ChEBI195334
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195334.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195334.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195334.sdf