CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188300_t0 (102651)

Formula C₂₅H₂₆N₄O₄

MW 446.5

InChIKey BGABGXIVKDUNFQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 5.3839

PSA 106.55

MR 131.259

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.73139

PM7_Total_Energy_ev -5344.76729

PM7_Electronic_Energy_ev -46955.22054

PM7_Dipole_Debye 3.57352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev -2.164

PM7_COSMO_Area_square_ang 463.32

PM7_COSMO_Volue_cubic_ang 525.85

PM7_Electron_Affinity_ev 2.164

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 7.17

PM7_Global_Hardness_ev 3.585

PM7_Global_Softness_ev 0.2789400278940028

PM7_Chemical_Potential_ev -5.749

PM7_Electronigativity_ev 5.749

PM7_Back_Donation_Energy_ev -0.89625

PM7_Electrophilicity_ev 4.609623570432357

OPENEYE_Name 7-nitro-10-octyl-3-phenyl-pyrimido[4,5-b]quinoline-2,4-dione

SMILES c1ccc(cc1)n2c(=O)c-3cc4cc(ccc4n(c3nc2=O)CCCCCCCC)[N+](=O)[O-]

Canonical_SMILES CCCCCCCCn1c2ccc(cc2cc2c1nc(=O)n(c2=O)c1ccccc1)[N](=O)O

InChI 1/C25H26N4O4/c1-2-3-4-5-6-10-15-27-22-14-13-20(29(32)33)16-18(22)17-21-23(27)26-25(31)28(24(21)30)19-11-8-7-9-12-19/h7-9,11-14,16-17H,2-6,10,15H2,1H3

InChI_3D 1S/C25H27N4O4/c1-2-3-4-5-6-10-15-27-22-14-13-20(29(32)33)16-18(22)17-21-23(27)26-25(31)28(24(21)30)19-11-8-7-9-12-19/h7-9,11-14,16-17H,2-6,10,15H2,1H3,(H,32,33)

AuxInfo 1/0/N:18,19,20,21,22,23,1,2,3,24,4,5,7,6,25,8,13,9,10,12,14,11,15,16,17,26,27,28,29,31,32,30,33/E:(8,9)(11,12)(32,33)/CRV:29.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;d13;s14;s14;;;s18;s19;s20;s21;s22;s23;s24;d15s17;s11s15s25;s10s16s17;s12;s29;d16;d17;d29;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-7.8272,2.503,0;-6.9641,3.008,0;-7.8272,1.5029,0;-6.0921,2.5079,0;-6.9553,1.0028,0;-.8736,-.5016,0;;-.8743,1.5146,0;-1.7423,1.0075,0;-6.0833,1.5028,0;-1.742,-.0006,0;-.0004,1.0081,0;-2.6146,1.512,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;-2.6196,-8.4992,0;-2.6187,-7.4992,0;-2.6177,-6.4992,0;-2.6168,-5.4992,0;-2.6158,-4.4992,0;-2.6149,-3.4992,0;-2.6139,-2.4992,0;-2.613,-1.4992,0;-4.3479,-.4981,0;-2.612,-.4992,0;-5.2158,1.0053,0;.8659,1.5075,0;.8666,2.5075,0;-4.3479,2.5131,0;-6.0811,-.5015,0;1.7317,1.007,0;-8.261,2.7517,0;-6.9663,3.508,0;-8.2599,1.2523,0;-5.6606,2.7604,0;-6.9553,.5028,0;-.8741,-1.0016,0;.4328,-.2504,0;-.8752,2.0146,0;-2.6159,2.012,0;-3.1196,-8.4987,0;-2.1196,-8.4997,0;-2.6201,-8.9992,0;-3.1187,-7.4987,0;-2.1187,-7.4997,0;-3.1177,-6.4987,0;-2.1177,-6.4997,0;-3.1168,-5.4987,0;-2.1168,-5.4997,0;-3.1158,-4.4987,0;-2.1158,-4.4997,0;-3.1149,-3.4987,0;-2.1149,-3.4997,0;-3.1139,-2.4987,0;-2.1139,-2.4997,0;-3.113,-1.4987,0;-2.113,-1.4997,0;

Duplicates ChEBI188300_t0;ChEBI188300_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188300_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188300_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188300_t0.sdf

Formula	C₂₅H₂₆N₄O₄
MW	446.5
InChIKey	BGABGXIVKDUNFQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	5.3839
PSA	106.55
MR	131.259
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.73139
PM7_Total_Energy_ev	-5344.76729
PM7_Electronic_Energy_ev	-46955.22054
PM7_Dipole_Debye	3.57352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	-2.164
PM7_COSMO_Area_square_ang	463.32
PM7_COSMO_Volue_cubic_ang	525.85
PM7_Electron_Affinity_ev	2.164
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	7.17
PM7_Global_Hardness_ev	3.585
PM7_Global_Softness_ev	0.2789400278940028
PM7_Chemical_Potential_ev	-5.749
PM7_Electronigativity_ev	5.749
PM7_Back_Donation_Energy_ev	-0.89625
PM7_Electrophilicity_ev	4.609623570432357
OPENEYE_Name	7-nitro-10-octyl-3-phenyl-pyrimido[4,5-b]quinoline-2,4-dione
SMILES	c1ccc(cc1)n2c(=O)c-3cc4cc(ccc4n(c3nc2=O)CCCCCCCC)[N+](=O)[O-]
Canonical_SMILES	CCCCCCCCn1c2ccc(cc2cc2c1nc(=O)n(c2=O)c1ccccc1)[N](=O)O
InChI	1/C25H26N4O4/c1-2-3-4-5-6-10-15-27-22-14-13-20(29(32)33)16-18(22)17-21-23(27)26-25(31)28(24(21)30)19-11-8-7-9-12-19/h7-9,11-14,16-17H,2-6,10,15H2,1H3
InChI_3D	1S/C25H27N4O4/c1-2-3-4-5-6-10-15-27-22-14-13-20(29(32)33)16-18(22)17-21-23(27)26-25(31)28(24(21)30)19-11-8-7-9-12-19/h7-9,11-14,16-17H,2-6,10,15H2,1H3,(H,32,33)
AuxInfo	1/0/N:18,19,20,21,22,23,1,2,3,24,4,5,7,6,25,8,13,9,10,12,14,11,15,16,17,26,27,28,29,31,32,30,33/E:(8,9)(11,12)(32,33)/CRV:29.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;d13;s14;s14;;;s18;s19;s20;s21;s22;s23;s24;d15s17;s11s15s25;s10s16s17;s12;s29;d16;d17;d29;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-7.8272,2.503,0;-6.9641,3.008,0;-7.8272,1.5029,0;-6.0921,2.5079,0;-6.9553,1.0028,0;-.8736,-.5016,0;;-.8743,1.5146,0;-1.7423,1.0075,0;-6.0833,1.5028,0;-1.742,-.0006,0;-.0004,1.0081,0;-2.6146,1.512,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;-2.6196,-8.4992,0;-2.6187,-7.4992,0;-2.6177,-6.4992,0;-2.6168,-5.4992,0;-2.6158,-4.4992,0;-2.6149,-3.4992,0;-2.6139,-2.4992,0;-2.613,-1.4992,0;-4.3479,-.4981,0;-2.612,-.4992,0;-5.2158,1.0053,0;.8659,1.5075,0;.8666,2.5075,0;-4.3479,2.5131,0;-6.0811,-.5015,0;1.7317,1.007,0;-8.261,2.7517,0;-6.9663,3.508,0;-8.2599,1.2523,0;-5.6606,2.7604,0;-6.9553,.5028,0;-.8741,-1.0016,0;.4328,-.2504,0;-.8752,2.0146,0;-2.6159,2.012,0;-3.1196,-8.4987,0;-2.1196,-8.4997,0;-2.6201,-8.9992,0;-3.1187,-7.4987,0;-2.1187,-7.4997,0;-3.1177,-6.4987,0;-2.1177,-6.4997,0;-3.1168,-5.4987,0;-2.1168,-5.4997,0;-3.1158,-4.4987,0;-2.1158,-4.4997,0;-3.1149,-3.4987,0;-2.1149,-3.4997,0;-3.1139,-2.4987,0;-2.1139,-2.4997,0;-3.113,-1.4987,0;-2.113,-1.4997,0;
Duplicates	ChEBI188300_t0;ChEBI188300_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188300_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188300_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188300_t0.sdf