CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182175 (97404)

Formula C₂₅H₃₁N₃

MW 373.54

InChIKey OAZWDJGLIYNYMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.95

logP 5.0648

PSA 9.72

MR 123.003

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.2586

PM7_Total_Energy_ev -4046.29242

PM7_Electronic_Energy_ev -35980.29042

PM7_Dipole_Debye 1.60969

PM7_Point_Group C3

PM7_HOMO_Energy_ev -7.388

PM7_LUMO_Energy_ev 0.795

PM7_COSMO_Area_square_ang 430.34

PM7_COSMO_Volue_cubic_ang 494.93

PM7_Electron_Affinity_ev -0.795

PM7_Ionization_Energy_ev 7.388

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -3.2965

PM7_Electronigativity_ev 3.2965

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 1.327986343639252

OPENEYE_Name 4-[bis[4-(dimethylamino)phenyl]methyl]-~{N},~{N}-dimethyl-aniline

SMILES c1cc(ccc1C(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C)N(C)C

Canonical_SMILES CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)C

InChI 1/C25H31N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,25H,1-6H3

InChI_3D 1S/C25H31N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,25H,1-6H3

AuxInfo 1/0/N:19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,25,26,27,28/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)(22,23,24)(26,27,28)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;;;;;s13s14s15;s16s19s20;s17s21s22;s18s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-2.2475,-.8825,0;-2.2475,-2.6175,0;2.2475,-2.6175,0;2.2475,-.8825,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2527,-.8825,0;-3.2527,-2.6175,0;3.2527,-2.6175,0;3.2527,-.8825,0;;-1.75,-1.75,0;1.75,-1.75,0;0,2.0104,0;-3.7604,-1.75,0;3.7604,-1.75,0;-.866,3.5104,0;.866,3.5104,0;-5.2604,-.884,0;-5.2604,-2.616,0;5.2604,-2.616,0;5.2604,-.884,0;0,-1.75,0;0,3.0104,0;-4.7604,-1.75,0;4.7604,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9969,-.4499,0;-1.9969,-3.0501,0;1.9969,-3.0501,0;1.9969,-.4498,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5014,-.4488,0;-3.5014,-3.0512,0;3.5014,-3.0512,0;3.5014,-.4488,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;-4.8274,-.634,0;-5.5104,-.451,0;-5.6934,-1.134,0;-5.6934,-2.366,0;-4.8274,-2.866,0;-5.5104,-3.049,0;4.8274,-2.866,0;5.5104,-3.049,0;5.6934,-2.366,0;5.6934,-1.134,0;4.8274,-.634,0;5.5104,-.451,0;0,-2.25,0;

Duplicates ChEBI182175

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182175.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182175.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182175.sdf

Formula	C₂₅H₃₁N₃
MW	373.54
InChIKey	OAZWDJGLIYNYMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.95
logP	5.0648
PSA	9.72
MR	123.003
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.2586
PM7_Total_Energy_ev	-4046.29242
PM7_Electronic_Energy_ev	-35980.29042
PM7_Dipole_Debye	1.60969
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-7.388
PM7_LUMO_Energy_ev	0.795
PM7_COSMO_Area_square_ang	430.34
PM7_COSMO_Volue_cubic_ang	494.93
PM7_Electron_Affinity_ev	-0.795
PM7_Ionization_Energy_ev	7.388
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-3.2965
PM7_Electronigativity_ev	3.2965
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	1.327986343639252
OPENEYE_Name	4-[bis[4-(dimethylamino)phenyl]methyl]-~{N},~{N}-dimethyl-aniline
SMILES	c1cc(ccc1C(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)C
InChI	1/C25H31N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,25H,1-6H3
InChI_3D	1S/C25H31N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,25H,1-6H3
AuxInfo	1/0/N:19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,25,26,27,28/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21)(22,23,24)(26,27,28)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;;;;;s13s14s15;s16s19s20;s17s21s22;s18s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-2.2475,-.8825,0;-2.2475,-2.6175,0;2.2475,-2.6175,0;2.2475,-.8825,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2527,-.8825,0;-3.2527,-2.6175,0;3.2527,-2.6175,0;3.2527,-.8825,0;;-1.75,-1.75,0;1.75,-1.75,0;0,2.0104,0;-3.7604,-1.75,0;3.7604,-1.75,0;-.866,3.5104,0;.866,3.5104,0;-5.2604,-.884,0;-5.2604,-2.616,0;5.2604,-2.616,0;5.2604,-.884,0;0,-1.75,0;0,3.0104,0;-4.7604,-1.75,0;4.7604,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9969,-.4499,0;-1.9969,-3.0501,0;1.9969,-3.0501,0;1.9969,-.4498,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5014,-.4488,0;-3.5014,-3.0512,0;3.5014,-3.0512,0;3.5014,-.4488,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;-4.8274,-.634,0;-5.5104,-.451,0;-5.6934,-1.134,0;-5.6934,-2.366,0;-4.8274,-2.866,0;-5.5104,-3.049,0;4.8274,-2.866,0;5.5104,-3.049,0;5.6934,-2.366,0;5.6934,-1.134,0;4.8274,-.634,0;5.5104,-.451,0;0,-2.25,0;
Duplicates	ChEBI182175
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182175.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182175.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182175.sdf