CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188911 (103192)

Formula C₂₃H₂₆N₂O

MW 346.47

InChIKey LXHOGENDFZKPSF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 4.1028

PSA 26.71

MR 109.841

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.98282

PM7_Total_Energy_ev -3842.37822

PM7_Electronic_Energy_ev -32595.92091

PM7_Dipole_Debye 4.60375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.614

PM7_LUMO_Energy_ev 0.475

PM7_COSMO_Area_square_ang 385.66

PM7_COSMO_Volue_cubic_ang 442.58

PM7_Electron_Affinity_ev -0.475

PM7_Ionization_Energy_ev 7.614

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -3.5695

PM7_Electronigativity_ev 3.5695

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 1.5751428174063542

OPENEYE_Name bis[4-(dimethylamino)phenyl]-phenyl-methanol

SMILES c1ccc(cc1)C(c2ccc(cc2)N(C)C)(c3ccc(cc3)N(C)C)O

Canonical_SMILES CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)(c1ccccc1)O)C

InChI 1/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3

InChI_3D 1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3

AuxInfo 1/0/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,23,24,25,26/E:(1,2,3,4)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;s14s15s16;s17s19s20;s18s21s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2475,2.8929,0;2.2475,4.6279,0;-2.2475,4.6279,0;-2.2475,2.8929,0;3.2527,2.8929,0;3.2527,4.6279,0;-3.2527,4.6279,0;-3.2527,2.8929,0;0,2.0104,0;1.75,3.7604,0;-1.75,3.7604,0;3.7604,3.7604,0;-3.7604,3.7604,0;5.2604,2.8944,0;5.2604,4.6264,0;-5.2604,2.8944,0;-5.2604,4.6264,0;0,3.7604,0;4.7604,3.7604,0;-4.7604,3.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9969,2.4603,0;1.9969,5.0606,0;-1.9969,5.0605,0;-1.9969,2.4603,0;3.5014,2.4592,0;3.5014,5.0616,0;-3.5014,5.0616,0;-3.5014,2.4592,0;4.8274,2.6444,0;5.5104,2.4614,0;5.6934,3.1444,0;5.6934,4.3764,0;4.8274,4.8764,0;5.5104,5.0594,0;-4.8274,2.6444,0;-5.6934,3.1444,0;-5.5104,2.4614,0;-4.8274,4.8764,0;-5.5104,5.0594,0;-5.6934,4.3764,0;.433,5.0104,0;

Duplicates ChEBI188911

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188911.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188911.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188911.sdf

Formula	C₂₃H₂₆N₂O
MW	346.47
InChIKey	LXHOGENDFZKPSF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	4.1028
PSA	26.71
MR	109.841
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.98282
PM7_Total_Energy_ev	-3842.37822
PM7_Electronic_Energy_ev	-32595.92091
PM7_Dipole_Debye	4.60375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.614
PM7_LUMO_Energy_ev	0.475
PM7_COSMO_Area_square_ang	385.66
PM7_COSMO_Volue_cubic_ang	442.58
PM7_Electron_Affinity_ev	-0.475
PM7_Ionization_Energy_ev	7.614
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-3.5695
PM7_Electronigativity_ev	3.5695
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	1.5751428174063542
OPENEYE_Name	bis[4-(dimethylamino)phenyl]-phenyl-methanol
SMILES	c1ccc(cc1)C(c2ccc(cc2)N(C)C)(c3ccc(cc3)N(C)C)O
Canonical_SMILES	CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)(c1ccccc1)O)C
InChI	1/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3
InChI_3D	1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3
AuxInfo	1/0/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,23,24,25,26/E:(1,2,3,4)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(19,20)(21,22)(24,25)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;s14s15s16;s17s19s20;s18s21s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2475,2.8929,0;2.2475,4.6279,0;-2.2475,4.6279,0;-2.2475,2.8929,0;3.2527,2.8929,0;3.2527,4.6279,0;-3.2527,4.6279,0;-3.2527,2.8929,0;0,2.0104,0;1.75,3.7604,0;-1.75,3.7604,0;3.7604,3.7604,0;-3.7604,3.7604,0;5.2604,2.8944,0;5.2604,4.6264,0;-5.2604,2.8944,0;-5.2604,4.6264,0;0,3.7604,0;4.7604,3.7604,0;-4.7604,3.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9969,2.4603,0;1.9969,5.0606,0;-1.9969,5.0605,0;-1.9969,2.4603,0;3.5014,2.4592,0;3.5014,5.0616,0;-3.5014,5.0616,0;-3.5014,2.4592,0;4.8274,2.6444,0;5.5104,2.4614,0;5.6934,3.1444,0;5.6934,4.3764,0;4.8274,4.8764,0;5.5104,5.0594,0;-4.8274,2.6444,0;-5.6934,3.1444,0;-5.5104,2.4614,0;-4.8274,4.8764,0;-5.5104,5.0594,0;-5.6934,4.3764,0;.433,5.0104,0;
Duplicates	ChEBI188911
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188911.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188911.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188911.sdf