CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191243_s0_p0 (105083)

Formula C₁₉H₂₅NO

MW 283.41

InChIKey TWUJBHBRYYTEDL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.1346

PSA 23.47

MR 90.334

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.93738

PM7_Total_Energy_ev -3153.16113

PM7_Electronic_Energy_ev -24905.64529

PM7_Dipole_Debye 2.28113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 331.59

PM7_COSMO_Volue_cubic_ang 372.4

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 7.76

PM7_Global_Hardness_ev 3.88

PM7_Global_Softness_ev 0.25773195876288657

PM7_Chemical_Potential_ev -4.528

PM7_Electronigativity_ev 4.528

PM7_Back_Donation_Energy_ev -0.97

PM7_Electrophilicity_ev 2.6421113402061858

OPENEYE_Name (5~{R})-5-(dipropylamino)-5,6-dihydro-4~{H}-phenalen-2-ol

SMILES c1cc2cc(cc3c2c(c1)CC(C3)N(CCC)CCC)O

Canonical_SMILES CCCN([C@H]1Cc2cc(O)cc3c2c(C1)ccc3)CCC

InChI 1/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3

InChI_3D 1S/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3/t17-/m1/s1

AuxInfo 1/0/N:14,15,16,17,1,3,2,18,19,11,12,4,5,8,6,9,13,10,7,20,21/E:(1,2)(3,4)(8,9)/rA:46cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;d3s7;s5d7;s4d5;s8;s9;s11s12;;;s14;s15;s16;s17;s13s18s19;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4805,-.0074,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;1.7063,7.1798,0;-2.3121,3.8855,0;1.3536,6.2441,0;-1.3253,4.0479,0;1.0008,5.3084,0;-.3386,4.2103,0;.6481,4.3726,0;4.3437,-.5123,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9176,1.2517,0;.383,2.4414,0;.7097,2.996,0;2.8024,2.974,0;3.1175,2.4134,0;2.0831,3.3988,0;2.1742,7.0034,0;1.2385,7.3562,0;1.8827,7.6477,0;-2.3933,4.3788,0;-2.2309,3.3921,0;-2.8054,3.8043,0;.8857,6.4205,0;1.8214,6.0677,0;-1.2442,3.5545,0;-1.4065,4.5412,0;.533,5.4847,0;1.4687,5.132,0;-.2574,3.7169,0;-.4198,4.7036,0;4.7781,-.2647,0;

Duplicates ChEBI191243_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191243_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191243_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191243_s0_p0.sdf

Formula	C₁₉H₂₅NO
MW	283.41
InChIKey	TWUJBHBRYYTEDL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.1346
PSA	23.47
MR	90.334
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.93738
PM7_Total_Energy_ev	-3153.16113
PM7_Electronic_Energy_ev	-24905.64529
PM7_Dipole_Debye	2.28113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	331.59
PM7_COSMO_Volue_cubic_ang	372.4
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	7.76
PM7_Global_Hardness_ev	3.88
PM7_Global_Softness_ev	0.25773195876288657
PM7_Chemical_Potential_ev	-4.528
PM7_Electronigativity_ev	4.528
PM7_Back_Donation_Energy_ev	-0.97
PM7_Electrophilicity_ev	2.6421113402061858
OPENEYE_Name	(5~{R})-5-(dipropylamino)-5,6-dihydro-4~{H}-phenalen-2-ol
SMILES	c1cc2cc(cc3c2c(c1)CC(C3)N(CCC)CCC)O
Canonical_SMILES	CCCN([C@H]1Cc2cc(O)cc3c2c(C1)ccc3)CCC
InChI	1/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3
InChI_3D	1S/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3/t17-/m1/s1
AuxInfo	1/0/N:14,15,16,17,1,3,2,18,19,11,12,4,5,8,6,9,13,10,7,20,21/E:(1,2)(3,4)(8,9)/rA:46cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;d3s7;s5d7;s4d5;s8;s9;s11s12;;;s14;s15;s16;s17;s13s18s19;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;3.4805,-.0074,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;1.7063,7.1798,0;-2.3121,3.8855,0;1.3536,6.2441,0;-1.3253,4.0479,0;1.0008,5.3084,0;-.3386,4.2103,0;.6481,4.3726,0;4.3437,-.5123,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9176,1.2517,0;.383,2.4414,0;.7097,2.996,0;2.8024,2.974,0;3.1175,2.4134,0;2.0831,3.3988,0;2.1742,7.0034,0;1.2385,7.3562,0;1.8827,7.6477,0;-2.3933,4.3788,0;-2.2309,3.3921,0;-2.8054,3.8043,0;.8857,6.4205,0;1.8214,6.0677,0;-1.2442,3.5545,0;-1.4065,4.5412,0;.533,5.4847,0;1.4687,5.132,0;-.2574,3.7169,0;-.4198,4.7036,0;4.7781,-.2647,0;
Duplicates	ChEBI191243_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191243_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191243_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191243_s0_p0.sdf