CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183731_t0 (98511)

Formula C₂₅H₂₂N₂O₈

MW 478.46

InChIKey SFFUCPMHRHXGSK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 6.234

PSA 144.08

MR 127.108

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.06062

PM7_Total_Energy_ev -6095.67921

PM7_Electronic_Energy_ev -54266.80326

PM7_Dipole_Debye 9.63833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 425.22

PM7_COSMO_Volue_cubic_ang 548.93

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 8.062

PM7_Global_Hardness_ev 4.031

PM7_Global_Softness_ev 0.24807740014884644

PM7_Chemical_Potential_ev -5.404

PM7_Electronigativity_ev 5.404

PM7_Back_Donation_Energy_ev -1.00775

PM7_Electrophilicity_ev 3.6223289506325975

OPENEYE_Name 2,2-dimethyl-6,7-bis[(4-nitrophenyl)methoxy]chroman-4-one

SMILES c1cc(ccc1COc2cc3c(cc2OCc4ccc(cc4)[N+](=O)[O-])OC(CC3=O)(C)C)[N+](=O)[O-]

Canonical_SMILES O=C1CC(C)(C)Oc2c1cc(OCc1ccc(cc1)[N](=O)O)c(c2)OCc1ccc(cc1)[N](=O)O

InChI 1/C25H22N2O8/c1-25(2)13-21(28)20-11-23(33-14-16-3-7-18(8-4-16)26(29)30)24(12-22(20)35-25)34-15-17-5-9-19(10-6-17)27(31)32/h3-12H,13-15H2,1-2H3

InChI_3D 1S/C25H24N2O8/c1-25(2)13-21(28)20-11-23(33-14-16-3-7-18(8-4-16)26(29)30)24(12-22(20)35-25)34-15-17-5-9-19(10-6-17)27(31)32/h3-12H,13-15H2,1-2H3,(H,29,30)(H,31,32)

AuxInfo 1/0/N:22,23,1,2,3,4,5,6,7,8,9,10,20,24,25,12,13,14,15,11,19,16,17,18,21,26,27,30,28,31,29,32,34,35,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(29,30)(31,32)/CRV:26.5,27.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCN+N+O-O-OOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s1d2;s3d4;s5d6;s7d8;d10s11;s9;s10d17;s11;s19;s20;s21;s21;s12;s13;s14;s15;s26;s27;d19;d26;d27;s16s21;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:.0058,-2.9975,0;-1.7292,-3,0;-2.5907,-.5021,0;-3.4627,.9979,0;.0073,-4.0027,0;-1.7277,-4.0052,0;-3.4597,-1.0073,0;-4.3317,.4926,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-.8624,-2.5012,0;-2.5966,.4979,0;-.8595,-4.5116,0;-4.3346,-.5125,0;1.7374,1.0057,0;;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-.8639,-1.5013,0;-1.732,1.0005,0;-.8581,-5.5116,0;-5.1991,-1.0151,0;.0087,-6.0104,0;-5.1961,-2.0151,0;2.5999,-1.5032,0;-1.7234,-6.0129,0;-6.0666,-.5177,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;.4381,-2.7462,0;-2.1622,-2.75,0;-2.1565,-.7502,0;-3.4634,1.4979,0;.4414,-4.2508,0;-2.1611,-4.2545,0;-3.4567,-1.5073,0;-4.7647,.7426,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-1.9833,1.4328,0;-1.4807,.5682,0;

Duplicates ChEBI183731_t0;ChEBI183731_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183731_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183731_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183731_t0.sdf

Formula	C₂₅H₂₂N₂O₈
MW	478.46
InChIKey	SFFUCPMHRHXGSK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	6.234
PSA	144.08
MR	127.108
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.06062
PM7_Total_Energy_ev	-6095.67921
PM7_Electronic_Energy_ev	-54266.80326
PM7_Dipole_Debye	9.63833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	425.22
PM7_COSMO_Volue_cubic_ang	548.93
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	8.062
PM7_Global_Hardness_ev	4.031
PM7_Global_Softness_ev	0.24807740014884644
PM7_Chemical_Potential_ev	-5.404
PM7_Electronigativity_ev	5.404
PM7_Back_Donation_Energy_ev	-1.00775
PM7_Electrophilicity_ev	3.6223289506325975
OPENEYE_Name	2,2-dimethyl-6,7-bis[(4-nitrophenyl)methoxy]chroman-4-one
SMILES	c1cc(ccc1COc2cc3c(cc2OCc4ccc(cc4)[N+](=O)[O-])OC(CC3=O)(C)C)[N+](=O)[O-]
Canonical_SMILES	O=C1CC(C)(C)Oc2c1cc(OCc1ccc(cc1)[N](=O)O)c(c2)OCc1ccc(cc1)[N](=O)O
InChI	1/C25H22N2O8/c1-25(2)13-21(28)20-11-23(33-14-16-3-7-18(8-4-16)26(29)30)24(12-22(20)35-25)34-15-17-5-9-19(10-6-17)27(31)32/h3-12H,13-15H2,1-2H3
InChI_3D	1S/C25H24N2O8/c1-25(2)13-21(28)20-11-23(33-14-16-3-7-18(8-4-16)26(29)30)24(12-22(20)35-25)34-15-17-5-9-19(10-6-17)27(31)32/h3-12H,13-15H2,1-2H3,(H,29,30)(H,31,32)
AuxInfo	1/0/N:22,23,1,2,3,4,5,6,7,8,9,10,20,24,25,12,13,14,15,11,19,16,17,18,21,26,27,30,28,31,29,32,34,35,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(29,30)(31,32)/CRV:26.5,27.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCN+N+O-O-OOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s1d2;s3d4;s5d6;s7d8;d10s11;s9;s10d17;s11;s19;s20;s21;s21;s12;s13;s14;s15;s26;s27;d19;d26;d27;s16s21;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:.0058,-2.9975,0;-1.7292,-3,0;-2.5907,-.5021,0;-3.4627,.9979,0;.0073,-4.0027,0;-1.7277,-4.0052,0;-3.4597,-1.0073,0;-4.3317,.4926,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-.8624,-2.5012,0;-2.5966,.4979,0;-.8595,-4.5116,0;-4.3346,-.5125,0;1.7374,1.0057,0;;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-.8639,-1.5013,0;-1.732,1.0005,0;-.8581,-5.5116,0;-5.1991,-1.0151,0;.0087,-6.0104,0;-5.1961,-2.0151,0;2.5999,-1.5032,0;-1.7234,-6.0129,0;-6.0666,-.5177,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;.4381,-2.7462,0;-2.1622,-2.75,0;-2.1565,-.7502,0;-3.4634,1.4979,0;.4414,-4.2508,0;-2.1611,-4.2545,0;-3.4567,-1.5073,0;-4.7647,.7426,0;.8677,-.9978,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-1.9833,1.4328,0;-1.4807,.5682,0;
Duplicates	ChEBI183731_t0;ChEBI183731_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183731_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183731_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183731_t0.sdf