CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13606_p7 (11378)

Formula C₂₂H₂₈NO

MW 322.47

InChIKey ZQHYKVKNPWDQSL-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 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.3112

PSA 24.67

MR 104.769

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.38742

PM7_Total_Energy_ev -3555.86535

PM7_Electronic_Energy_ev -30690.26517

PM7_Dipole_Debye 5.34474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.78

PM7_LUMO_Energy_ev -3.408

PM7_COSMO_Area_square_ang 352.64

PM7_COSMO_Volue_cubic_ang 422.71

PM7_Electron_Affinity_ev 3.408

PM7_Ionization_Energy_ev 11.78

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -7.594

PM7_Electronigativity_ev 7.594

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 6.888298614429049

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

SMILES c1ccc(cc1)CC[NH+]2CCC3(c4cc(ccc4CC2C3C)O)C

Canonical_SMILES Oc1ccc2c(c1)[C@]1(C)CC[N@@H+]([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/p+1/fC22H28NO/h23H/q+1

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/p+1/t16-,21+,22+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:3.1039,7.4416,0;4.0427,7.097,0;2.3324,6.8054,0;.514,.889,0;4.2117,6.1061,0;2.5014,5.8145,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;3.4419,5.4598,0;.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;3.61,4.4741,0;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;3.0198,7.9345,0;4.4271,7.4168,0;1.8638,6.9797,0;.2637,1.3218,0;4.6811,5.9339,0;2.1156,5.4964,0;-.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;4.1029,4.5581,0;3.1171,4.39,0;4.271,3.5724,0;3.2852,3.4042,0;.2672,-2.1883,0;4.5424,1.9334,0;

Duplicates DB13606_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13606_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13606_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13606_p7.sdf

Formula	C₂₂H₂₈NO
MW	322.47
InChIKey	ZQHYKVKNPWDQSL-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	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.3112
PSA	24.67
MR	104.769
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.38742
PM7_Total_Energy_ev	-3555.86535
PM7_Electronic_Energy_ev	-30690.26517
PM7_Dipole_Debye	5.34474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.78
PM7_LUMO_Energy_ev	-3.408
PM7_COSMO_Area_square_ang	352.64
PM7_COSMO_Volue_cubic_ang	422.71
PM7_Electron_Affinity_ev	3.408
PM7_Ionization_Energy_ev	11.78
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-7.594
PM7_Electronigativity_ev	7.594
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	6.888298614429049
OPENEYE_Name	(1~{R},9~{R},10~{S},13~{R})-1,13-dimethyl-10-(2-phenylethyl)-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol
SMILES	c1ccc(cc1)CC[NH+]2CCC3(c4cc(ccc4CC2C3C)O)C
Canonical_SMILES	Oc1ccc2c(c1)[C@]1(C)CC[N@@H+]([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/p+1/fC22H28NO/h23H/q+1
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/p+1/t16-,21+,22+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:3.1039,7.4416,0;4.0427,7.097,0;2.3324,6.8054,0;.514,.889,0;4.2117,6.1061,0;2.5014,5.8145,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;3.4419,5.4598,0;.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;3.61,4.4741,0;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;3.0198,7.9345,0;4.4271,7.4168,0;1.8638,6.9797,0;.2637,1.3218,0;4.6811,5.9339,0;2.1156,5.4964,0;-.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;4.1029,4.5581,0;3.1171,4.39,0;4.271,3.5724,0;3.2852,3.4042,0;.2672,-2.1883,0;4.5424,1.9334,0;
Duplicates	DB13606_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13606_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13606_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13606_p7.sdf