CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183505_p7 (98323)

Formula C₁₇H₂₆NO

MW 260.4

InChIKey KPRUAZBLIREHPD-ZWBRFBSVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

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 3.71

logP 3.4548

PSA 24.67

MR 84.0685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.78478

PM7_Total_Energy_ev -2914.68395

PM7_Electronic_Energy_ev -23758.97956

PM7_Dipole_Debye 7.41663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.983

PM7_LUMO_Energy_ev -3.718

PM7_COSMO_Area_square_ang 289.61

PM7_COSMO_Volue_cubic_ang 347.52

PM7_Electron_Affinity_ev 3.718

PM7_Ionization_Energy_ev 12.983

PM7_Energy_Gap_ev 9.265

PM7_Global_Hardness_ev 4.6325

PM7_Global_Softness_ev 0.21586616297895306

PM7_Chemical_Potential_ev -8.3505

PM7_Electronigativity_ev 8.3505

PM7_Back_Donation_Energy_ev -1.158125

PM7_Electrophilicity_ev 7.526265542363735

OPENEYE_Name 4-phenyl-4-piperidin-1-ium-1-yl-cyclohexanol

SMILES c1ccc(cc1)C2(CCC(CC2)O)[NH+]3CCCCC3

Canonical_SMILES O[C@@H]1CC[C@@](CC1)(c1ccccc1)[NH+]1CCCCC1

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/p+1/fC17H26NO/h18H/q+1

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/p+1/t16-,17-

AuxInfo 1/1/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)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:2.1179,5.2481,0;2.1267,4.2482,0;1.2504,5.7456,0;1.2592,3.7404,0;.3828,5.2378,0;.3828,4.2327,0;;-.8675,.4975,0;.8675,.4975,0;-2.4712,4.4605,0;-2.7657,2.7507,0;-1.4806,4.2899,0;-1.7751,2.58,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1087,3.6901,0;-1.1275,3.3488,0;0,2.0104,0;-4.6217,2.8106,0;2.5495,5.5007,0;2.5616,4.0013,0;1.2482,6.2456,0;1.2636,3.2404,0;-.0509,5.4866,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.9056,4.708,0;-2.3025,4.9312,0;-2.7642,2.2507,0;-3.258,2.6629,0;-1.4835,4.7899,0;-.9889,4.3806,0;-1.3421,2.33,0;-1.9452,2.1099,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.432,4.0715,0;-5.0554,3.0593,0;.3221,2.3928,0;

Duplicates ChEBI183505_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183505_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183505_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183505_p7.sdf

Formula	C₁₇H₂₆NO
MW	260.4
InChIKey	KPRUAZBLIREHPD-ZWBRFBSVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
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	3.71
logP	3.4548
PSA	24.67
MR	84.0685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.78478
PM7_Total_Energy_ev	-2914.68395
PM7_Electronic_Energy_ev	-23758.97956
PM7_Dipole_Debye	7.41663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.983
PM7_LUMO_Energy_ev	-3.718
PM7_COSMO_Area_square_ang	289.61
PM7_COSMO_Volue_cubic_ang	347.52
PM7_Electron_Affinity_ev	3.718
PM7_Ionization_Energy_ev	12.983
PM7_Energy_Gap_ev	9.265
PM7_Global_Hardness_ev	4.6325
PM7_Global_Softness_ev	0.21586616297895306
PM7_Chemical_Potential_ev	-8.3505
PM7_Electronigativity_ev	8.3505
PM7_Back_Donation_Energy_ev	-1.158125
PM7_Electrophilicity_ev	7.526265542363735
OPENEYE_Name	4-phenyl-4-piperidin-1-ium-1-yl-cyclohexanol
SMILES	c1ccc(cc1)C2(CCC(CC2)O)[NH+]3CCCCC3
Canonical_SMILES	O[C@@H]1CC[C@@](CC1)(c1ccccc1)[NH+]1CCCCC1
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/p+1/fC17H26NO/h18H/q+1
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/p+1/t16-,17-
AuxInfo	1/1/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)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:2.1179,5.2481,0;2.1267,4.2482,0;1.2504,5.7456,0;1.2592,3.7404,0;.3828,5.2378,0;.3828,4.2327,0;;-.8675,.4975,0;.8675,.4975,0;-2.4712,4.4605,0;-2.7657,2.7507,0;-1.4806,4.2899,0;-1.7751,2.58,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1087,3.6901,0;-1.1275,3.3488,0;0,2.0104,0;-4.6217,2.8106,0;2.5495,5.5007,0;2.5616,4.0013,0;1.2482,6.2456,0;1.2636,3.2404,0;-.0509,5.4866,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.9056,4.708,0;-2.3025,4.9312,0;-2.7642,2.2507,0;-3.258,2.6629,0;-1.4835,4.7899,0;-.9889,4.3806,0;-1.3421,2.33,0;-1.9452,2.1099,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.432,4.0715,0;-5.0554,3.0593,0;.3221,2.3928,0;
Duplicates	ChEBI183505_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183505_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183505_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183505_p7.sdf