CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112382_m2_t0 (13570)

Formula C₂₃H₂₈N₃O₄

MW 410.49

InChIKey DGBONYPCHFCKST-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 5.1881

PSA 80.89

MR 119.856

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.73149

PM7_Total_Energy_ev -4932.98905

PM7_Electronic_Energy_ev -45787.16966

PM7_Dipole_Debye 14.08027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.968

PM7_LUMO_Energy_ev -4.2

PM7_COSMO_Area_square_ang 380.14

PM7_COSMO_Volue_cubic_ang 520.96

PM7_Electron_Affinity_ev 4.2

PM7_Ionization_Energy_ev 10.968

PM7_Energy_Gap_ev 6.768

PM7_Global_Hardness_ev 3.384

PM7_Global_Softness_ev 0.29550827423167847

PM7_Chemical_Potential_ev -7.584

PM7_Electronigativity_ev 7.584

PM7_Back_Donation_Energy_ev -0.846

PM7_Electrophilicity_ev 8.498382978723404

OPENEYE_Name trimethyl-[4-[5-(5-nitroindol-1-yl)pentoxycarbonyl]phenyl]ammonium

SMILES c1cc(ccc1C(=O)OCCCCCn2ccc3c2ccc(c3)[N+](=O)[O-])[N+](C)(C)C

Canonical_SMILES O=C(c1ccc(cc1)[N+](C)(C)C)OCCCCCn1ccc2c1ccc(c2)[N](=O)O

InChI 1/C23H28N3O4/c1-26(2,3)21-10-7-18(8-11-21)23(27)30-16-6-4-5-14-24-15-13-19-17-20(25(28)29)9-12-22(19)24/h7-13,15,17H,4-6,14,16H2,1-3H3/q+1

InChI_3D 1S/C23H29N3O4/c1-26(2,3)21-10-7-18(8-11-21)23(27)30-16-6-4-5-14-24-15-13-19-17-20(25(28)29)9-12-22(19)24/h7-13,15,17H,4-6,14,16H2,1-3H3,(H,28,29)/q+1

AuxInfo 1/0/N:16,17,18,19,20,21,1,2,4,5,6,3,7,22,9,23,8,11,10,13,14,12,15,24,25,26,28,27,29,30/E:(1,2,3)(7,8)(10,11)(28,29)/CRV:25.5,26+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNN+N+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;d7;s7s8;s1d2;s3d10;s4d8;s5d6;s11;;;;;s19;s19;s20;s21;s9s12s22;s13;s14s16s17s18;s25;d15;d25;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:2.2335,8.3036,0;2.5943,6.6065,0;.868,1.5138,0;0,1.0058,0;1.2503,8.0946,0;1.6111,6.3975,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.9005,7.5585,0;1.736,1.0058,0;;.9341,7.1405,0;3.8787,7.7664,0;-.9856,7.7547,0;-.5697,5.7985,0;-1.7558,6.5687,0;3.6208,4.1701,0;3.3118,3.219,0;3.9298,5.1211,0;3.0028,2.268,0;4.2388,6.0722,0;2.6938,1.3169,0;-.8653,-.5013,0;-.7777,6.7766,0;-.8639,-1.5013,0;4.1877,8.7175,0;-1.732,-.0025,0;4.5478,7.0233,0;2.3887,8.7789,0;2.9294,6.2354,0;.868,2.0138,0;-.4337,1.2545,0;.9168,8.4671,0;1.458,5.9215,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.4965,7.8587,0;-1.4747,7.6508,0;-1.0896,8.2438,0;-1.0588,5.6945,0;-.0807,5.9024,0;-.4658,5.3094,0;-1.8598,7.0577,0;-1.6519,6.0796,0;-2.2449,6.4647,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4543,5.2756,0;4.4054,4.9666,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7633,6.2267,0;4.7144,5.9177,0;

Duplicates CHEMBL112382_m2_t0;CHEMBL112382_m2_t1;CHEMBL1180051_t0;CHEMBL1180051_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112382_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112382_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112382_m2_t0.sdf

Formula	C₂₃H₂₈N₃O₄
MW	410.49
InChIKey	DGBONYPCHFCKST-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	5.1881
PSA	80.89
MR	119.856
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.73149
PM7_Total_Energy_ev	-4932.98905
PM7_Electronic_Energy_ev	-45787.16966
PM7_Dipole_Debye	14.08027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.968
PM7_LUMO_Energy_ev	-4.2
PM7_COSMO_Area_square_ang	380.14
PM7_COSMO_Volue_cubic_ang	520.96
PM7_Electron_Affinity_ev	4.2
PM7_Ionization_Energy_ev	10.968
PM7_Energy_Gap_ev	6.768
PM7_Global_Hardness_ev	3.384
PM7_Global_Softness_ev	0.29550827423167847
PM7_Chemical_Potential_ev	-7.584
PM7_Electronigativity_ev	7.584
PM7_Back_Donation_Energy_ev	-0.846
PM7_Electrophilicity_ev	8.498382978723404
OPENEYE_Name	trimethyl-[4-[5-(5-nitroindol-1-yl)pentoxycarbonyl]phenyl]ammonium
SMILES	c1cc(ccc1C(=O)OCCCCCn2ccc3c2ccc(c3)[N+](=O)[O-])[N+](C)(C)C
Canonical_SMILES	O=C(c1ccc(cc1)[N+](C)(C)C)OCCCCCn1ccc2c1ccc(c2)[N](=O)O
InChI	1/C23H28N3O4/c1-26(2,3)21-10-7-18(8-11-21)23(27)30-16-6-4-5-14-24-15-13-19-17-20(25(28)29)9-12-22(19)24/h7-13,15,17H,4-6,14,16H2,1-3H3/q+1
InChI_3D	1S/C23H29N3O4/c1-26(2,3)21-10-7-18(8-11-21)23(27)30-16-6-4-5-14-24-15-13-19-17-20(25(28)29)9-12-22(19)24/h7-13,15,17H,4-6,14,16H2,1-3H3,(H,28,29)/q+1
AuxInfo	1/0/N:16,17,18,19,20,21,1,2,4,5,6,3,7,22,9,23,8,11,10,13,14,12,15,24,25,26,28,27,29,30/E:(1,2,3)(7,8)(10,11)(28,29)/CRV:25.5,26+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNN+N+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;d7;s7s8;s1d2;s3d10;s4d8;s5d6;s11;;;;;s19;s19;s20;s21;s9s12s22;s13;s14s16s17s18;s25;d15;d25;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:2.2335,8.3036,0;2.5943,6.6065,0;.868,1.5138,0;0,1.0058,0;1.2503,8.0946,0;1.6111,6.3975,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.9005,7.5585,0;1.736,1.0058,0;;.9341,7.1405,0;3.8787,7.7664,0;-.9856,7.7547,0;-.5697,5.7985,0;-1.7558,6.5687,0;3.6208,4.1701,0;3.3118,3.219,0;3.9298,5.1211,0;3.0028,2.268,0;4.2388,6.0722,0;2.6938,1.3169,0;-.8653,-.5013,0;-.7777,6.7766,0;-.8639,-1.5013,0;4.1877,8.7175,0;-1.732,-.0025,0;4.5478,7.0233,0;2.3887,8.7789,0;2.9294,6.2354,0;.868,2.0138,0;-.4337,1.2545,0;.9168,8.4671,0;1.458,5.9215,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.4965,7.8587,0;-1.4747,7.6508,0;-1.0896,8.2438,0;-1.0588,5.6945,0;-.0807,5.9024,0;-.4658,5.3094,0;-1.8598,7.0577,0;-1.6519,6.0796,0;-2.2449,6.4647,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4543,5.2756,0;4.4054,4.9666,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7633,6.2267,0;4.7144,5.9177,0;
Duplicates	CHEMBL112382_m2_t0;CHEMBL112382_m2_t1;CHEMBL1180051_t0;CHEMBL1180051_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112382_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112382_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112382_m2_t0.sdf