CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6507_p7 (2864)

Formula C₂₂H₃₀NO₂

MW 340.48

InChIKey OWGJQNXIWMMDTH-DVANGCSDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 4.2388

PSA 44.9

MR 107.141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.33408

PM7_Total_Energy_ev -3877.71664

PM7_Electronic_Energy_ev -34929.03716

PM7_Dipole_Debye 7.04819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.535

PM7_LUMO_Energy_ev -3.479

PM7_COSMO_Area_square_ang 353.63

PM7_COSMO_Volue_cubic_ang 458.78

PM7_Electron_Affinity_ev 3.479

PM7_Ionization_Energy_ev 12.535

PM7_Energy_Gap_ev 9.056

PM7_Global_Hardness_ev 4.528

PM7_Global_Softness_ev 0.22084805653710246

PM7_Chemical_Potential_ev -8.007

PM7_Electronigativity_ev 8.007

PM7_Back_Donation_Energy_ev -1.132

PM7_Electrophilicity_ev 7.079510711130742

OPENEYE_Name (1~{R})-2-[(2~{R},6~{S})-6-[(2~{S})-2-hydroxy-2-phenyl-ethyl]-1-methyl-piperidin-1-ium-2-yl]-1-phenyl-ethanol

SMILES c1ccc(cc1)C(CC2CCCC([NH+]2C)CC(c3ccccc3)O)O

Canonical_SMILES O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H]([N@@H+]1C)C[C@H](c1ccccc1)O

InChI 1/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/p+1/fC22H30NO2/h23H/q+1

InChI_3D 1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/p+1/t19-,20+,21-,22+

AuxInfo 1/1/N:18,1,2,3,4,5,6,13,7,8,9,10,14,15,19,20,11,12,16,17,21,22,23,24,25/E:(2,3)(4,5,6,7)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;s16;s17;s11s19;s12s20;s16s17s18;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;s23;/rC:-6.5384,.4913,0;2.859,6.9079,0;-6.201,1.4326,0;-5.8963,-.2754,0;3.501,6.1412,0;1.8729,6.741,0;-5.2114,1.6091,0;-4.9067,-.0989,0;3.1535,5.198,0;1.5254,5.7978,0;-4.5592,.8443,0;2.1639,5.0215,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-2.5903,1.1954,0;1.4725,3.1448,0;-3.5748,1.0198,0;1.8182,4.0831,0;0,2.0104,0;-3.7504,2.0043,0;2.7566,3.7374,0;-7.0306,.4035,0;3.0318,7.3771,0;-6.5237,1.8146,0;-6.0671,-.7453,0;3.9936,6.2268,0;1.5536,7.1257,0;-5.0427,2.0798,0;-4.5857,-.4822,0;3.4745,4.8146,0;1.0324,5.7143,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.487,.5276,0;1.349,4.256,0;-3.368,2.3265,0;2.8414,3.2447,0;.3221,2.3928,0;

Duplicates ChEBI6507_p7;ChEBI91776_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6507_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6507_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6507_p7.sdf

Formula	C₂₂H₃₀NO₂
MW	340.48
InChIKey	OWGJQNXIWMMDTH-DVANGCSDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	4.2388
PSA	44.9
MR	107.141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.33408
PM7_Total_Energy_ev	-3877.71664
PM7_Electronic_Energy_ev	-34929.03716
PM7_Dipole_Debye	7.04819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.535
PM7_LUMO_Energy_ev	-3.479
PM7_COSMO_Area_square_ang	353.63
PM7_COSMO_Volue_cubic_ang	458.78
PM7_Electron_Affinity_ev	3.479
PM7_Ionization_Energy_ev	12.535
PM7_Energy_Gap_ev	9.056
PM7_Global_Hardness_ev	4.528
PM7_Global_Softness_ev	0.22084805653710246
PM7_Chemical_Potential_ev	-8.007
PM7_Electronigativity_ev	8.007
PM7_Back_Donation_Energy_ev	-1.132
PM7_Electrophilicity_ev	7.079510711130742
OPENEYE_Name	(1~{R})-2-[(2~{R},6~{S})-6-[(2~{S})-2-hydroxy-2-phenyl-ethyl]-1-methyl-piperidin-1-ium-2-yl]-1-phenyl-ethanol
SMILES	c1ccc(cc1)C(CC2CCCC([NH+]2C)CC(c3ccccc3)O)O
Canonical_SMILES	O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H]([N@@H+]1C)C[C@H](c1ccccc1)O
InChI	1/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/p+1/fC22H30NO2/h23H/q+1
InChI_3D	1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/p+1/t19-,20+,21-,22+
AuxInfo	1/1/N:18,1,2,3,4,5,6,13,7,8,9,10,14,15,19,20,11,12,16,17,21,22,23,24,25/E:(2,3)(4,5,6,7)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;s16;s17;s11s19;s12s20;s16s17s18;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;s25;s23;/rC:-6.5384,.4913,0;2.859,6.9079,0;-6.201,1.4326,0;-5.8963,-.2754,0;3.501,6.1412,0;1.8729,6.741,0;-5.2114,1.6091,0;-4.9067,-.0989,0;3.1535,5.198,0;1.5254,5.7978,0;-4.5592,.8443,0;2.1639,5.0215,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-2.5903,1.1954,0;1.4725,3.1448,0;-3.5748,1.0198,0;1.8182,4.0831,0;0,2.0104,0;-3.7504,2.0043,0;2.7566,3.7374,0;-7.0306,.4035,0;3.0318,7.3771,0;-6.5237,1.8146,0;-6.0671,-.7453,0;3.9936,6.2268,0;1.5536,7.1257,0;-5.0427,2.0798,0;-4.5857,-.4822,0;3.4745,4.8146,0;1.0324,5.7143,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.487,.5276,0;1.349,4.256,0;-3.368,2.3265,0;2.8414,3.2447,0;.3221,2.3928,0;
Duplicates	ChEBI6507_p7;ChEBI91776_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6507_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6507_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6507_p7.sdf