CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI503442_p0 (108760)

Formula C₂₄H₄₅N₃O₃

MW 423.64

InChIKey ICLWTJIMXVISSR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 3.8484

PSA 37.41

MR 126.711

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.29836

PM7_Total_Energy_ev -4998.62442

PM7_Electronic_Energy_ev -48688.64814

PM7_Dipole_Debye 0.8567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.36

PM7_LUMO_Energy_ev 0.351

PM7_COSMO_Area_square_ang 489.02

PM7_COSMO_Volue_cubic_ang 597.48

PM7_Electron_Affinity_ev -0.351

PM7_Ionization_Energy_ev 8.36

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -4.0045

PM7_Electronigativity_ev 4.0045

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 1.8408931523361267

OPENEYE_Name 2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-~{N},~{N}-diethyl-ethanamine

SMILES c1cc(c(c(c1)OCCN(CC)CC)OCCN(CC)CC)OCCN(CC)CC

Canonical_SMILES CCN(CCOc1c(OCCN(CC)CC)cccc1OCCN(CC)CC)CC

InChI 1/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3

InChI_3D 1S/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3

AuxInfo 1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,1,2,3,19,20,21,22,23,24,4,5,6,25,26,27,28,29,30/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17)(19,20)(22,23)(25,26)(28,29)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8;s9;s10;s11;s12;;;;s19;s20;s21;s13s14s19;s15s16s20;s17s18s21;s4s22;s5s23;s6s24;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.3227,-1.5075,0;-6.0636,1.4874,0;4.743,4.7233,0;4.7328,1.2592,0;-4.3301,3.5104,0;-2.5981,6.5104,0;-4.3257,-.5075,0;-5.1961,.9899,0;4.2405,3.8588,0;4.2354,2.1267,0;-3.4641,4.0104,0;-2.5981,5.5104,0;-3.4641,.995,0;2.7379,2.9972,0;-1.7321,4.0104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;-4.3286,.4925,0;3.7379,2.9942,0;-2.5981,4.5104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.8227,-1.506,0;-4.8227,-1.509,0;-4.3213,-2.0075,0;-6.3124,1.0536,0;-5.8149,1.9211,0;-6.4974,1.7361,0;4.3108,4.9746,0;5.1753,4.4721,0;4.9943,5.1556,0;4.2991,1.0105,0;5.1666,1.508,0;4.9815,.8255,0;-4.5801,3.9434,0;-4.0801,3.0774,0;-4.7631,3.2604,0;-3.0981,6.5104,0;-2.0981,6.5104,0;-2.5981,7.0104,0;-4.8257,-.509,0;-3.8257,-.506,0;-4.9474,1.4237,0;-5.4449,.5562,0;4.6728,3.6075,0;3.8082,4.1101,0;3.8016,1.878,0;4.6691,2.3755,0;-3.7141,4.4434,0;-3.2141,3.5774,0;-2.0981,5.5104,0;-3.0981,5.5104,0;-3.2128,.5628,0;-3.7154,1.4273,0;2.7394,3.4972,0;2.7365,2.4972,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.8508,1.9299,0;-2.3483,1.0653,0;1.7394,3.5001,0;1.2379,3.0016,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates ChEBI503442_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000503250-0000503499/ChEBI503442_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000503250-0000503499/ChEBI503442_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000503250-0000503499/ChEBI503442_p0.sdf

Formula	C₂₄H₄₅N₃O₃
MW	423.64
InChIKey	ICLWTJIMXVISSR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	3.8484
PSA	37.41
MR	126.711
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.29836
PM7_Total_Energy_ev	-4998.62442
PM7_Electronic_Energy_ev	-48688.64814
PM7_Dipole_Debye	0.8567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.36
PM7_LUMO_Energy_ev	0.351
PM7_COSMO_Area_square_ang	489.02
PM7_COSMO_Volue_cubic_ang	597.48
PM7_Electron_Affinity_ev	-0.351
PM7_Ionization_Energy_ev	8.36
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-4.0045
PM7_Electronigativity_ev	4.0045
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	1.8408931523361267
OPENEYE_Name	2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-~{N},~{N}-diethyl-ethanamine
SMILES	c1cc(c(c(c1)OCCN(CC)CC)OCCN(CC)CC)OCCN(CC)CC
Canonical_SMILES	CCN(CCOc1c(OCCN(CC)CC)cccc1OCCN(CC)CC)CC
InChI	1/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3
InChI_3D	1S/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3
AuxInfo	1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,1,2,3,19,20,21,22,23,24,4,5,6,25,26,27,28,29,30/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(14,15)(16,17)(19,20)(22,23)(25,26)(28,29)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s7;s8;s9;s10;s11;s12;;;;s19;s20;s21;s13s14s19;s15s16s20;s17s18s21;s4s22;s5s23;s6s24;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.3227,-1.5075,0;-6.0636,1.4874,0;4.743,4.7233,0;4.7328,1.2592,0;-4.3301,3.5104,0;-2.5981,6.5104,0;-4.3257,-.5075,0;-5.1961,.9899,0;4.2405,3.8588,0;4.2354,2.1267,0;-3.4641,4.0104,0;-2.5981,5.5104,0;-3.4641,.995,0;2.7379,2.9972,0;-1.7321,4.0104,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;-4.3286,.4925,0;3.7379,2.9942,0;-2.5981,4.5104,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.8227,-1.506,0;-4.8227,-1.509,0;-4.3213,-2.0075,0;-6.3124,1.0536,0;-5.8149,1.9211,0;-6.4974,1.7361,0;4.3108,4.9746,0;5.1753,4.4721,0;4.9943,5.1556,0;4.2991,1.0105,0;5.1666,1.508,0;4.9815,.8255,0;-4.5801,3.9434,0;-4.0801,3.0774,0;-4.7631,3.2604,0;-3.0981,6.5104,0;-2.0981,6.5104,0;-2.5981,7.0104,0;-4.8257,-.509,0;-3.8257,-.506,0;-4.9474,1.4237,0;-5.4449,.5562,0;4.6728,3.6075,0;3.8082,4.1101,0;3.8016,1.878,0;4.6691,2.3755,0;-3.7141,4.4434,0;-3.2141,3.5774,0;-2.0981,5.5104,0;-3.0981,5.5104,0;-3.2128,.5628,0;-3.7154,1.4273,0;2.7394,3.4972,0;2.7365,2.4972,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.8508,1.9299,0;-2.3483,1.0653,0;1.7394,3.5001,0;1.2379,3.0016,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	ChEBI503442_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000503250-0000503499/ChEBI503442_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000503250-0000503499/ChEBI503442_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000503250-0000503499/ChEBI503442_p0.sdf