CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183505_p0 (98322)

Formula C₁₇H₂₅NO

MW 259.39

InChIKey KPRUAZBLIREHPD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

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 3.71

logP 3.2406

PSA 23.47

MR 83.1058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.65416

PM7_Total_Energy_ev -2907.11153

PM7_Electronic_Energy_ev -23372.5234

PM7_Dipole_Debye 2.01183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev 0.267

PM7_COSMO_Area_square_ang 288.1

PM7_COSMO_Volue_cubic_ang 343.2

PM7_Electron_Affinity_ev -0.267

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -4.117

PM7_Electronigativity_ev 4.117

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 1.9331305885036496

OPENEYE_Name 4-phenyl-4-(1-piperidyl)cyclohexanol

SMILES c1ccc(cc1)C2(CCC(CC2)O)N3CCCCC3

Canonical_SMILES O[C@@H]1CC[C@](CC1)(N1CCCCC1)c1ccccc1

InChI 1/C17H25NO/c19-16-9-11-17(12-10-16,15-7-3-1-4-8-15)18-13-5-2-6-14-18/h1,3-4,7-8,16,19H,2,5-6,9-14H2

InChI_3D 1S/C17H25NO/c19-16-9-11-17(12-10-16,15-7-3-1-4-8-15)18-13-5-2-6-14-18/h1,3-4,7-8,16,19H,2,5-6,9-14H2/t16-,17-

AuxInfo 1/0/N:1,7,2,3,8,9,4,5,10,11,12,13,14,15,6,16,17,18,19/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:44nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;;s10;s11;s8;s9;s10s11;s6s12s13;s14s15s17;s16;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/rC:3.7058,3.122,0;3.0683,2.3515,0;3.3628,4.0614,0;2.0776,2.5222,0;2.3722,4.232,0;1.7246,3.4633,0;;-.8675,.4975,0;.8675,.4975,0;-.3113,5.4764,0;-1.6382,4.3585,0;.3363,4.7076,0;-.9906,3.5898,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2953,5.2979,0;0,3.7604,0;0,2.0104,0;-3.019,5.6001,0;4.1986,3.0371,0;3.2418,1.8826,0;3.6833,4.4452,0;1.7589,2.137,0;2.2007,4.7017,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.4841,5.9455,0;.121,5.7276,0;-1.9592,3.9752,0;-2.0712,4.6085,0;.6562,5.0919,0;.7708,4.4602,0;-.8205,3.1196,0;-1.4236,3.3398,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.2968,5.7979,0;-3.1905,6.0697,0;

Duplicates ChEBI183505_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183505_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183505_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183505_p0.sdf

Formula	C₁₇H₂₅NO
MW	259.39
InChIKey	KPRUAZBLIREHPD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
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	3.71
logP	3.2406
PSA	23.47
MR	83.1058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.65416
PM7_Total_Energy_ev	-2907.11153
PM7_Electronic_Energy_ev	-23372.5234
PM7_Dipole_Debye	2.01183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	0.267
PM7_COSMO_Area_square_ang	288.1
PM7_COSMO_Volue_cubic_ang	343.2
PM7_Electron_Affinity_ev	-0.267
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-4.117
PM7_Electronigativity_ev	4.117
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	1.9331305885036496
OPENEYE_Name	4-phenyl-4-(1-piperidyl)cyclohexanol
SMILES	c1ccc(cc1)C2(CCC(CC2)O)N3CCCCC3
Canonical_SMILES	O[C@@H]1CC[C@](CC1)(N1CCCCC1)c1ccccc1
InChI	1/C17H25NO/c19-16-9-11-17(12-10-16,15-7-3-1-4-8-15)18-13-5-2-6-14-18/h1,3-4,7-8,16,19H,2,5-6,9-14H2
InChI_3D	1S/C17H25NO/c19-16-9-11-17(12-10-16,15-7-3-1-4-8-15)18-13-5-2-6-14-18/h1,3-4,7-8,16,19H,2,5-6,9-14H2/t16-,17-
AuxInfo	1/0/N:1,7,2,3,8,9,4,5,10,11,12,13,14,15,6,16,17,18,19/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:44nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;;s10;s11;s8;s9;s10s11;s6s12s13;s14s15s17;s16;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/rC:3.7058,3.122,0;3.0683,2.3515,0;3.3628,4.0614,0;2.0776,2.5222,0;2.3722,4.232,0;1.7246,3.4633,0;;-.8675,.4975,0;.8675,.4975,0;-.3113,5.4764,0;-1.6382,4.3585,0;.3363,4.7076,0;-.9906,3.5898,0;-.8675,1.5027,0;.8675,1.5027,0;-1.2953,5.2979,0;0,3.7604,0;0,2.0104,0;-3.019,5.6001,0;4.1986,3.0371,0;3.2418,1.8826,0;3.6833,4.4452,0;1.7589,2.137,0;2.2007,4.7017,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.4841,5.9455,0;.121,5.7276,0;-1.9592,3.9752,0;-2.0712,4.6085,0;.6562,5.0919,0;.7708,4.4602,0;-.8205,3.1196,0;-1.4236,3.3398,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.2968,5.7979,0;-3.1905,6.0697,0;
Duplicates	ChEBI183505_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183505_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183505_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183505_p0.sdf