CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13246_s0_p7 (10975)

Formula C₂₁H₂₅N₂

MW 305.44

InChIKey JCBQCKFFSPGEDY-PBFCBRNMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.2346

PSA 7.68

MR 104.028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.44705

PM7_Total_Energy_ev -3282.26241

PM7_Electronic_Energy_ev -29403.45603

PM7_Dipole_Debye 13.31229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.901

PM7_LUMO_Energy_ev -3.511

PM7_COSMO_Area_square_ang 313.55

PM7_COSMO_Volue_cubic_ang 389.45

PM7_Electron_Affinity_ev 3.511

PM7_Ionization_Energy_ev 10.901

PM7_Energy_Gap_ev 7.39

PM7_Global_Hardness_ev 3.695

PM7_Global_Softness_ev 0.2706359945872801

PM7_Chemical_Potential_ev -7.206

PM7_Electronigativity_ev 7.206

PM7_Back_Donation_Energy_ev -0.92375

PM7_Electrophilicity_ev 7.026581326116373

OPENEYE_Name 11-[(3~{R})-quinuclidin-1-ium-3-yl]-5,6-dihydrobenzo[b][1]benzazepine

SMILES c1ccc2c(c1)CCc3ccccc3N2C4C[NH+]5CCC4CC5

Canonical_SMILES c1ccc2c(c1)N([C@H]1C[N@@H+]3CC[C@H]1CC3)c1ccccc1CC2

InChI 1/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2/p+1/fC21H25N2/h22H/q+1

InChI_3D 1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2/p+1/t21-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,15,16,17,18,19,9,10,20,11,12,21,23,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(19,20)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;;;s15;s16;;s15s16;s19s20;s11s12s21;s17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;3.2964,-2.8863,0;5.1334,-3.5794,0;2.7982,-4.1984,0;4.6619,-4.9008,0;2.3807,-4.0869,0;4.2262,-2.5183,0;2.8523,-2.7654,0;2.8446,-1.0154,0;3.2831,-5.1614,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;2.7998,-2.8283,0;3.2314,-2.3905,0;5.4516,-3.1937,0;5.5682,-3.8262,0;2.4202,-4.5256,0;2.3884,-3.9119,0;5.155,-4.9836,0;4.667,-5.4008,0;2.0602,-4.4707,0;1.9466,-3.8388,0;4.3943,-2.0473,0;2.3594,-2.6812,0;3.115,-5.6324,0;

Duplicates DB13246_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13246_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13246_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13246_s0_p7.sdf

Formula	C₂₁H₂₅N₂
MW	305.44
InChIKey	JCBQCKFFSPGEDY-PBFCBRNMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.2346
PSA	7.68
MR	104.028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.44705
PM7_Total_Energy_ev	-3282.26241
PM7_Electronic_Energy_ev	-29403.45603
PM7_Dipole_Debye	13.31229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.901
PM7_LUMO_Energy_ev	-3.511
PM7_COSMO_Area_square_ang	313.55
PM7_COSMO_Volue_cubic_ang	389.45
PM7_Electron_Affinity_ev	3.511
PM7_Ionization_Energy_ev	10.901
PM7_Energy_Gap_ev	7.39
PM7_Global_Hardness_ev	3.695
PM7_Global_Softness_ev	0.2706359945872801
PM7_Chemical_Potential_ev	-7.206
PM7_Electronigativity_ev	7.206
PM7_Back_Donation_Energy_ev	-0.92375
PM7_Electrophilicity_ev	7.026581326116373
OPENEYE_Name	11-[(3~{R})-quinuclidin-1-ium-3-yl]-5,6-dihydrobenzo[b][1]benzazepine
SMILES	c1ccc2c(c1)CCc3ccccc3N2C4C[NH+]5CCC4CC5
Canonical_SMILES	c1ccc2c(c1)N([C@H]1C[N@@H+]3CC[C@H]1CC3)c1ccccc1CC2
InChI	1/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2/p+1/fC21H25N2/h22H/q+1
InChI_3D	1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2/p+1/t21-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,15,16,17,18,19,9,10,20,11,12,21,23,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(19,20)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;;;s15;s16;;s15s16;s19s20;s11s12s21;s17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;3.2964,-2.8863,0;5.1334,-3.5794,0;2.7982,-4.1984,0;4.6619,-4.9008,0;2.3807,-4.0869,0;4.2262,-2.5183,0;2.8523,-2.7654,0;2.8446,-1.0154,0;3.2831,-5.1614,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;2.7998,-2.8283,0;3.2314,-2.3905,0;5.4516,-3.1937,0;5.5682,-3.8262,0;2.4202,-4.5256,0;2.3884,-3.9119,0;5.155,-4.9836,0;4.667,-5.4008,0;2.0602,-4.4707,0;1.9466,-3.8388,0;4.3943,-2.0473,0;2.3594,-2.6812,0;3.115,-5.6324,0;
Duplicates	DB13246_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13246_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13246_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13246_s0_p7.sdf