CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13606_p0 (11377)

Formula C₂₂H₂₇NO

MW 321.46

InChIKey ZQHYKVKNPWDQSL-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 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.097

PSA 23.47

MR 103.806

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.00018

PM7_Total_Energy_ev -3548.42489

PM7_Electronic_Energy_ev -30220.57352

PM7_Dipole_Debye 0.97952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev 0.196

PM7_COSMO_Area_square_ang 351.66

PM7_COSMO_Volue_cubic_ang 417.54

PM7_Electron_Affinity_ev -0.196

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 8.773

PM7_Global_Hardness_ev 4.3865

PM7_Global_Softness_ev 0.22797218739313804

PM7_Chemical_Potential_ev -4.1905

PM7_Electronigativity_ev 4.1905

PM7_Back_Donation_Energy_ev -1.096625

PM7_Electrophilicity_ev 2.0016288897754473

OPENEYE_Name (1~{R},9~{R},10~{S},13~{R})-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol

SMILES c1ccc(cc1)CCN2CCC3(c4cc(ccc4CC2C3C)O)C

Canonical_SMILES Oc1ccc2c(c1)[C@]1(C)CCN([C@H](C2)[C@@H]1C)CCc1ccccc1

InChI 1/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3

InChI_3D 1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22+/m0/s1

AuxInfo 1/0/N:19,20,1,2,3,5,6,4,7,21,14,22,15,13,8,16,11,9,12,10,17,18,23,24/E:(4,5)(6,7)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;;s14;;s13s16;s10s14s16;s16;s18;s11;s21;s15s17s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:6.9708,6.7412,0;7.4702,5.8748,0;5.9708,6.7478,0;.514,.889,0;6.9644,5.0061,0;5.465,5.8791,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;5.9592,5.0039,0;.5157,-.889,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;5.456,4.1397,0;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;7.2224,7.1733,0;7.9702,5.8737,0;5.723,7.1821,0;.2637,1.3218,0;7.2141,4.5729,0;4.965,5.8824,0;-.5,-.0004,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;5.8881,3.8881,0;5.024,4.3913,0;5.385,3.0239,0;4.5208,3.5271,0;.2672,-2.1883,0;

Duplicates DB13606_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13606_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13606_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13606_p0.sdf

Formula	C₂₂H₂₇NO
MW	321.46
InChIKey	ZQHYKVKNPWDQSL-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	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.097
PSA	23.47
MR	103.806
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.00018
PM7_Total_Energy_ev	-3548.42489
PM7_Electronic_Energy_ev	-30220.57352
PM7_Dipole_Debye	0.97952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	0.196
PM7_COSMO_Area_square_ang	351.66
PM7_COSMO_Volue_cubic_ang	417.54
PM7_Electron_Affinity_ev	-0.196
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	8.773
PM7_Global_Hardness_ev	4.3865
PM7_Global_Softness_ev	0.22797218739313804
PM7_Chemical_Potential_ev	-4.1905
PM7_Electronigativity_ev	4.1905
PM7_Back_Donation_Energy_ev	-1.096625
PM7_Electrophilicity_ev	2.0016288897754473
OPENEYE_Name	(1~{R},9~{R},10~{S},13~{R})-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol
SMILES	c1ccc(cc1)CCN2CCC3(c4cc(ccc4CC2C3C)O)C
Canonical_SMILES	Oc1ccc2c(c1)[C@]1(C)CCN([C@H](C2)[C@@H]1C)CCc1ccccc1
InChI	1/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3
InChI_3D	1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22+/m0/s1
AuxInfo	1/0/N:19,20,1,2,3,5,6,4,7,21,14,22,15,13,8,16,11,9,12,10,17,18,23,24/E:(4,5)(6,7)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;;s14;;s13s16;s10s14s16;s16;s18;s11;s21;s15s17s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:6.9708,6.7412,0;7.4702,5.8748,0;5.9708,6.7478,0;.514,.889,0;6.9644,5.0061,0;5.465,5.8791,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;5.9592,5.0039,0;.5157,-.889,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;5.456,4.1397,0;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;7.2224,7.1733,0;7.9702,5.8737,0;5.723,7.1821,0;.2637,1.3218,0;7.2141,4.5729,0;4.965,5.8824,0;-.5,-.0004,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;5.8881,3.8881,0;5.024,4.3913,0;5.385,3.0239,0;4.5208,3.5271,0;.2672,-2.1883,0;
Duplicates	DB13606_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13606_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13606_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13606_p0.sdf