CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8448_s0_p7 (3802)

Formula C₁₉H₃₀NO

MW 288.45

InChIKey WYDUSKDSKCASEF-ZCLFDDACNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.0925

PSA 24.67

MR 93.6825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.22451

PM7_Total_Energy_ev -3214.60547

PM7_Electronic_Energy_ev -27276.22634

PM7_Dipole_Debye 12.72801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.172

PM7_LUMO_Energy_ev -3.513

PM7_COSMO_Area_square_ang 331.97

PM7_COSMO_Volue_cubic_ang 393.1

PM7_Electron_Affinity_ev 3.513

PM7_Ionization_Energy_ev 12.172

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -7.8425

PM7_Electronigativity_ev 7.8425

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 7.102991829310544

OPENEYE_Name (1~{S})-1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ium-1-yl-propan-1-ol

SMILES c1ccc(cc1)C(C2CCCCC2)(CC[NH+]3CCCC3)O

Canonical_SMILES O[C@](c1ccccc1)(C1CCCCC1)CC[NH+]1CCCC1

InChI 1/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/p+1/fC19H30NO/h20H/q+1

InChI_3D 1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/p+1/t19-/m1/s1

AuxInfo 1/1/N:1,7,2,3,8,9,10,11,4,5,12,13,17,14,15,18,6,16,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s10;s8;s9;s10;s11;s12s13;;s17;s6s16s17;s14s15s18;s19;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s21;s20;/rC:.7746,6.8462,0;.9875,5.8691,0;-.1763,7.1559,0;.2419,5.1949,0;-.9218,6.4817,0;-.7165,5.4977,0;-5.3216,3.0796,0;-4.8549,3.964,0;-4.794,2.2301,0;;1.0015,0,0;-3.8503,3.9993,0;-3.7894,2.2654,0;-.3065,.9518,0;1.3133,.9518,0;-3.3124,3.1502,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;.5008,1.5426,0;-2.6852,5.0656,0;1.1454,7.1816,0;1.4635,5.7163,0;-.2806,7.6449,0;.3484,4.7063,0;-1.3972,6.6366,0;-5.6934,2.7453,0;-5.716,3.387,0;-5.3307,4.1175,0;-4.7858,4.4592,0;-4.6904,1.7409,0;-5.2579,2.0436,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.9553,4.4881,0;-3.3875,4.1885,0;-3.3144,2.1091,0;-3.8598,1.7704,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.919,2.8416,0;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.5317,5.5415,0;.835,1.9145,0;

Duplicates ChEBI8448_s0_p7;ChEBI8449_m1_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8448_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8448_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8448_s0_p7.sdf

Formula	C₁₉H₃₀NO
MW	288.45
InChIKey	WYDUSKDSKCASEF-ZCLFDDACNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.0925
PSA	24.67
MR	93.6825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.22451
PM7_Total_Energy_ev	-3214.60547
PM7_Electronic_Energy_ev	-27276.22634
PM7_Dipole_Debye	12.72801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.172
PM7_LUMO_Energy_ev	-3.513
PM7_COSMO_Area_square_ang	331.97
PM7_COSMO_Volue_cubic_ang	393.1
PM7_Electron_Affinity_ev	3.513
PM7_Ionization_Energy_ev	12.172
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-7.8425
PM7_Electronigativity_ev	7.8425
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	7.102991829310544
OPENEYE_Name	(1~{S})-1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ium-1-yl-propan-1-ol
SMILES	c1ccc(cc1)C(C2CCCCC2)(CC[NH+]3CCCC3)O
Canonical_SMILES	O[C@](c1ccccc1)(C1CCCCC1)CC[NH+]1CCCC1
InChI	1/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/p+1/fC19H30NO/h20H/q+1
InChI_3D	1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/p+1/t19-/m1/s1
AuxInfo	1/1/N:1,7,2,3,8,9,10,11,4,5,12,13,17,14,15,18,6,16,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s10;s8;s9;s10;s11;s12s13;;s17;s6s16s17;s14s15s18;s19;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s21;s20;/rC:.7746,6.8462,0;.9875,5.8691,0;-.1763,7.1559,0;.2419,5.1949,0;-.9218,6.4817,0;-.7165,5.4977,0;-5.3216,3.0796,0;-4.8549,3.964,0;-4.794,2.2301,0;;1.0015,0,0;-3.8503,3.9993,0;-3.7894,2.2654,0;-.3065,.9518,0;1.3133,.9518,0;-3.3124,3.1502,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;.5008,1.5426,0;-2.6852,5.0656,0;1.1454,7.1816,0;1.4635,5.7163,0;-.2806,7.6449,0;.3484,4.7063,0;-1.3972,6.6366,0;-5.6934,2.7453,0;-5.716,3.387,0;-5.3307,4.1175,0;-4.7858,4.4592,0;-4.6904,1.7409,0;-5.2579,2.0436,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.9553,4.4881,0;-3.3875,4.1885,0;-3.3144,2.1091,0;-3.8598,1.7704,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.919,2.8416,0;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.5317,5.5415,0;.835,1.9145,0;
Duplicates	ChEBI8448_s0_p7;ChEBI8449_m1_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8448_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8448_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8448_s0_p7.sdf