CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192139_s0_p0 (105800)

Formula C₁₉H₂₅NO

MW 283.41

InChIKey INTCGJHAECYOBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 3.3146

PSA 23.47

MR 88.6778

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.82362

PM7_Total_Energy_ev -3152.25249

PM7_Electronic_Energy_ev -25617.0228

PM7_Dipole_Debye 1.18428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev 0.307

PM7_COSMO_Area_square_ang 317.73

PM7_COSMO_Volue_cubic_ang 385.87

PM7_Electron_Affinity_ev -0.307

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 8.95

PM7_Global_Hardness_ev 4.475

PM7_Global_Softness_ev 0.22346368715083798

PM7_Chemical_Potential_ev -4.168

PM7_Electronigativity_ev 4.168

PM7_Back_Donation_Energy_ev -1.11875

PM7_Electrophilicity_ev 1.9410306145251397

OPENEYE_Name (2~{R},3~{R})-4-(dimethylamino)-3-methyl-1,2-diphenyl-butan-2-ol

SMILES c1ccc(cc1)CC(c2ccccc2)(C(C)CN(C)C)O

Canonical_SMILES CN(C[C@H]([C@@](c1ccccc1)(Cc1ccccc1)O)C)C

InChI 1/C19H25NO/c1-16(15-20(2)3)19(21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16,21H,14-15H2,1-3H3

InChI_3D 1S/C19H25NO/c1-16(15-20(2)3)19(21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16,21H,14-15H2,1-3H3/t16-,19-/m1/s1

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,6,7,8,9,10,16,17,18,11,12,19,20,21/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:46cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;;s13s17;s12s16s18;s14s15s17;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s21;/rC:;-3.7604,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.8779,0;-3.2629,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.8779,0;-2.2577,3.1429,0;0,2.0104,0;-1.75,4.0104,0;1,5.0104,0;3.5,4.8764,0;3.5,3.1444,0;0,3.0104,0;2,4.0104,0;1,4.0104,0;0,4.0104,0;3,4.0104,0;0,5.0104,0;0,-.5,0;-4.2604,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.3105,0;-3.5135,2.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.3116,0;-2.009,2.7092,0;.5,5.0104,0;1.5,5.0104,0;1,5.5104,0;3.933,4.6264,0;3.067,5.1264,0;3.75,5.3094,0;3.067,2.8944,0;3.75,2.7114,0;3.933,3.3944,0;-.5,3.0104,0;.5,3.0104,0;2,4.5104,0;2,3.5104,0;1,3.5104,0;-.433,5.2604,0;

Duplicates ChEBI192139_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192139_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192139_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192139_s0_p0.sdf

Formula	C₁₉H₂₅NO
MW	283.41
InChIKey	INTCGJHAECYOBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	3.3146
PSA	23.47
MR	88.6778
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.82362
PM7_Total_Energy_ev	-3152.25249
PM7_Electronic_Energy_ev	-25617.0228
PM7_Dipole_Debye	1.18428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	0.307
PM7_COSMO_Area_square_ang	317.73
PM7_COSMO_Volue_cubic_ang	385.87
PM7_Electron_Affinity_ev	-0.307
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	8.95
PM7_Global_Hardness_ev	4.475
PM7_Global_Softness_ev	0.22346368715083798
PM7_Chemical_Potential_ev	-4.168
PM7_Electronigativity_ev	4.168
PM7_Back_Donation_Energy_ev	-1.11875
PM7_Electrophilicity_ev	1.9410306145251397
OPENEYE_Name	(2~{R},3~{R})-4-(dimethylamino)-3-methyl-1,2-diphenyl-butan-2-ol
SMILES	c1ccc(cc1)CC(c2ccccc2)(C(C)CN(C)C)O
Canonical_SMILES	CN(C[C@H]([C@@](c1ccccc1)(Cc1ccccc1)O)C)C
InChI	1/C19H25NO/c1-16(15-20(2)3)19(21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16,21H,14-15H2,1-3H3
InChI_3D	1S/C19H25NO/c1-16(15-20(2)3)19(21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16,21H,14-15H2,1-3H3/t16-,19-/m1/s1
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,6,7,8,9,10,16,17,18,11,12,19,20,21/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:46cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;;s13s17;s12s16s18;s14s15s17;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s21;/rC:;-3.7604,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.8779,0;-3.2629,3.1429,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.8779,0;-2.2577,3.1429,0;0,2.0104,0;-1.75,4.0104,0;1,5.0104,0;3.5,4.8764,0;3.5,3.1444,0;0,3.0104,0;2,4.0104,0;1,4.0104,0;0,4.0104,0;3,4.0104,0;0,5.0104,0;0,-.5,0;-4.2604,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.3105,0;-3.5135,2.7103,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.3116,0;-2.009,2.7092,0;.5,5.0104,0;1.5,5.0104,0;1,5.5104,0;3.933,4.6264,0;3.067,5.1264,0;3.75,5.3094,0;3.067,2.8944,0;3.75,2.7114,0;3.933,3.3944,0;-.5,3.0104,0;.5,3.0104,0;2,4.5104,0;2,3.5104,0;1,3.5104,0;-.433,5.2604,0;
Duplicates	ChEBI192139_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192139_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192139_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192139_s0_p0.sdf