CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188049_p0 (2529988)

Formula C₂₂H₂₇NO

MW 321.46

InChIKey NISPCYIDMOQVLW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

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 4.51

logP 4.1436

PSA 23.47

MR 102.903

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.19281

PM7_Total_Energy_ev -3547.68713

PM7_Electronic_Energy_ev -29573.12327

PM7_Dipole_Debye 2.88693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 360.64

PM7_COSMO_Volue_cubic_ang 424.82

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -4.3825

PM7_Electronigativity_ev 4.3825

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 2.2180744023559305

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

SMILES c1ccc(cc1)CC2CC3CCC(C2)N3CC(c4ccccc4)O

Canonical_SMILES O[C@H](c1ccccc1)CN1[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

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/t18-,20+,21-,22-/m0/s1

AuxInfo 1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.9606,-.6303,0;-2.4603,8.8154,0;3.3329,-1.4089,0;3.6056,.3046,0;-1.5485,8.4047,0;-3.2752,8.2359,0;2.3402,-1.2509,0;2.6129,.4626,0;-1.4507,7.4043,0;-3.1774,7.2355,0;1.9751,-.3144,0;-2.2647,6.8146,0;-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;-2.0701,4.8241,0;-2.1674,5.8193,0;-1.9728,3.8288,0;-1.1721,5.9166,0;4.4543,-.7089,0;-2.5089,9.3131,0;3.5124,-1.8755,0;3.9211,.6925,0;-1.1423,8.6962,0;-3.7302,8.4432,0;2.0264,-1.6401,0;2.4354,.93,0;-.9948,7.1989,0;-3.5849,6.9457,0;-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;-1.5725,4.8727,0;-2.5677,4.7754,0;-2.665,5.7707,0;-.8812,5.51,0;

Duplicates CHEMBL5188049_p0;CHEMBL5198365_p0;CHEMBL5201372_p0;CHEMBL5202363_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188049_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188049_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188049_p0.sdf

Formula	C₂₂H₂₇NO
MW	321.46
InChIKey	NISPCYIDMOQVLW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
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	4.51
logP	4.1436
PSA	23.47
MR	102.903
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.19281
PM7_Total_Energy_ev	-3547.68713
PM7_Electronic_Energy_ev	-29573.12327
PM7_Dipole_Debye	2.88693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	360.64
PM7_COSMO_Volue_cubic_ang	424.82
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-4.3825
PM7_Electronigativity_ev	4.3825
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	2.2180744023559305
OPENEYE_Name	(1~{R})-2-[(1~{R},5~{S})-3-benzyl-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-ethanol
SMILES	c1ccc(cc1)CC2CC3CCC(C2)N3CC(c4ccccc4)O
Canonical_SMILES	O[C@H](c1ccccc1)CN1[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
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/t18-,20+,21-,22-/m0/s1
AuxInfo	1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.9606,-.6303,0;-2.4603,8.8154,0;3.3329,-1.4089,0;3.6056,.3046,0;-1.5485,8.4047,0;-3.2752,8.2359,0;2.3402,-1.2509,0;2.6129,.4626,0;-1.4507,7.4043,0;-3.1774,7.2355,0;1.9751,-.3144,0;-2.2647,6.8146,0;-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;-2.0701,4.8241,0;-2.1674,5.8193,0;-1.9728,3.8288,0;-1.1721,5.9166,0;4.4543,-.7089,0;-2.5089,9.3131,0;3.5124,-1.8755,0;3.9211,.6925,0;-1.1423,8.6962,0;-3.7302,8.4432,0;2.0264,-1.6401,0;2.4354,.93,0;-.9948,7.1989,0;-3.5849,6.9457,0;-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;-1.5725,4.8727,0;-2.5677,4.7754,0;-2.665,5.7707,0;-.8812,5.51,0;
Duplicates	CHEMBL5188049_p0;CHEMBL5198365_p0;CHEMBL5201372_p0;CHEMBL5202363_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188049_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188049_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188049_p0.sdf