CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188049_p7 (2529989)

Formula C₂₂H₂₈NO

MW 322.47

InChIKey NISPCYIDMOQVLW-DIGAEMIVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

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 4.51

logP 4.3578

PSA 24.67

MR 103.866

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.30349

PM7_Total_Energy_ev -3555.55441

PM7_Electronic_Energy_ev -30128.926

PM7_Dipole_Debye 5.34213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.797

PM7_LUMO_Energy_ev -3.251

PM7_COSMO_Area_square_ang 357.84

PM7_COSMO_Volue_cubic_ang 422.31

PM7_Electron_Affinity_ev 3.251

PM7_Ionization_Energy_ev 11.797

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -7.524

PM7_Electronigativity_ev 7.524

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 6.624219049847882

OPENEYE_Name (1~{R})-2-[(1~{R},5~{S})-3-benzyl-8-azoniabicyclo[3.2.1]octan-8-yl]-1-phenyl-ethanol

SMILES c1ccc(cc1)CC2CC3CCC(C2)[NH+]3CC(c4ccccc4)O

Canonical_SMILES O[C@H](c1ccccc1)C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)Cc1ccccc1

InChI 1/C22H27NO/c24-22(19-9-5-2-6-10-19)16-23-20-11-12-21(23)15-18(14-20)13-17-7-3-1-4-8-17/h1-10,18,20-22,24H,11-16H2/p+1/fC22H28NO/h23H/q+1

InChI_3D 1S/C22H27NO/c24-22(19-9-5-2-6-10-19)16-23-20-11-12-21(23)15-18(14-20)13-17-7-3-1-4-8-17/h1-10,18,20-22,24H,11-16H2/p+1/t18-,20+,21-,22-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,20,15,16,21,11,17,12,18,19,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(20,21)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;;s15s16;s13s15;s14s16;s11s17;;s12s21;s18s19s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s24;s23;/rC:3.9606,-.6303,0;-6.4155,6.1453,0;3.3329,-1.4089,0;3.6056,.3046,0;-5.5733,6.6845,0;-6.3755,5.1461,0;2.3402,-1.2509,0;2.6129,.4626,0;-4.682,6.2198,0;-5.4842,4.6813,0;1.9751,-.3144,0;-4.6329,5.2158,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;.9876,-.1572,0;-2.8595,4.2911,0;-3.7462,4.7535,0;-1.9728,3.8288,0;-3.2839,5.6402,0;4.4543,-.7089,0;-6.8589,6.3765,0;3.5124,-1.8755,0;3.9211,.6925,0;-5.5955,7.184,0;-6.7977,4.8783,0;2.0264,-1.6401,0;2.4354,.93,0;-4.2609,6.4894,0;-5.4642,4.1817,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-.2476,-.4344,0;-1.2032,2.7371,0;-2.1118,.8962,0;.909,-.651,0;1.0662,.3366,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-3.9774,4.3101,0;-2.7843,5.6617,0;-1.5826,4.1415,0;

Duplicates CHEMBL5188049_p7;CHEMBL5198365_p7;CHEMBL5201372_p7;CHEMBL5202363_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188049_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188049_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188049_p7.sdf

Formula	C₂₂H₂₈NO
MW	322.47
InChIKey	NISPCYIDMOQVLW-DIGAEMIVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
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	4.51
logP	4.3578
PSA	24.67
MR	103.866
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.30349
PM7_Total_Energy_ev	-3555.55441
PM7_Electronic_Energy_ev	-30128.926
PM7_Dipole_Debye	5.34213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.797
PM7_LUMO_Energy_ev	-3.251
PM7_COSMO_Area_square_ang	357.84
PM7_COSMO_Volue_cubic_ang	422.31
PM7_Electron_Affinity_ev	3.251
PM7_Ionization_Energy_ev	11.797
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-7.524
PM7_Electronigativity_ev	7.524
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	6.624219049847882
OPENEYE_Name	(1~{R})-2-[(1~{R},5~{S})-3-benzyl-8-azoniabicyclo[3.2.1]octan-8-yl]-1-phenyl-ethanol
SMILES	c1ccc(cc1)CC2CC3CCC(C2)[NH+]3CC(c4ccccc4)O
Canonical_SMILES	O[C@H](c1ccccc1)C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)Cc1ccccc1
InChI	1/C22H27NO/c24-22(19-9-5-2-6-10-19)16-23-20-11-12-21(23)15-18(14-20)13-17-7-3-1-4-8-17/h1-10,18,20-22,24H,11-16H2/p+1/fC22H28NO/h23H/q+1
InChI_3D	1S/C22H27NO/c24-22(19-9-5-2-6-10-19)16-23-20-11-12-21(23)15-18(14-20)13-17-7-3-1-4-8-17/h1-10,18,20-22,24H,11-16H2/p+1/t18-,20+,21-,22-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,20,15,16,21,11,17,12,18,19,22,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(20,21)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;;s15s16;s13s15;s14s16;s11s17;;s12s21;s18s19s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s24;s23;/rC:3.9606,-.6303,0;-6.4155,6.1453,0;3.3329,-1.4089,0;3.6056,.3046,0;-5.5733,6.6845,0;-6.3755,5.1461,0;2.3402,-1.2509,0;2.6129,.4626,0;-4.682,6.2198,0;-5.4842,4.6813,0;1.9751,-.3144,0;-4.6329,5.2158,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;.9876,-.1572,0;-2.8595,4.2911,0;-3.7462,4.7535,0;-1.9728,3.8288,0;-3.2839,5.6402,0;4.4543,-.7089,0;-6.8589,6.3765,0;3.5124,-1.8755,0;3.9211,.6925,0;-5.5955,7.184,0;-6.7977,4.8783,0;2.0264,-1.6401,0;2.4354,.93,0;-4.2609,6.4894,0;-5.4642,4.1817,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-.2476,-.4344,0;-1.2032,2.7371,0;-2.1118,.8962,0;.909,-.651,0;1.0662,.3366,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-3.9774,4.3101,0;-2.7843,5.6617,0;-1.5826,4.1415,0;
Duplicates	CHEMBL5188049_p7;CHEMBL5198365_p7;CHEMBL5201372_p7;CHEMBL5202363_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188049_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188049_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188049_p7.sdf