CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00377_p0 (366)

Formula C₁₉H₂₄N₂O

MW 296.41

InChIKey CPZBLNMUGSZIPR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.5323

PSA 23.55

MR 94.9975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.14832

PM7_Total_Energy_ev -3325.96721

PM7_Electronic_Energy_ev -27824.53404

PM7_Dipole_Debye 6.01244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev -0.223

PM7_COSMO_Area_square_ang 304.19

PM7_COSMO_Volue_cubic_ang 364.16

PM7_Electron_Affinity_ev 0.223

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 2.344875354442344

OPENEYE_Name (3~{a}~{S})-2-[(3~{S})-quinuclidin-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one

SMILES c1cc2c3c(c1)CCCC3CN(C2=O)C4CN5CCC4CC5

Canonical_SMILES O=C1N(C[C@@H]2c3c1cccc3CCC2)[C@@H]1CN2CC[C@H]1CC2

InChI 1/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2

InChI_3D 1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1

AuxInfo 1/0/N:9,1,8,3,10,2,11,12,13,14,15,16,18,5,17,4,19,6,7,21,20,22/E:(7,8)(9,10)/rA:46cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s8;s9;;;s11;s12;;;s6s10s15;s11s12;s16s18;s7s15s19;s13s14s16;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;.8761,2.5245,0;2.6039,-.5053,0;3.4805,-.0074,0;3.4848,1.0014,0;1.3348,4.8969,0;-.4913,5.6184,0;1.8532,6.2012,0;.0007,6.9324,0;2.6262,2.5061,0;2.2689,6.0832,0;2.6132,1.498,0;.3994,4.5434,0;1.777,4.7692,0;1.7576,3.0193,0;1.3833,7.1716,0;.0145,3.032,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.923,-.8903,0;2.2805,-.8867,0;3.9733,.0769,0;3.6486,-.4783,0;3.6547,1.4717,0;3.9771,.9141,0;1.8305,4.8312,0;1.3921,4.4002,0;-.8154,5.2377,0;-.9222,5.8719,0;2.2362,6.5226,0;2.2585,5.9084,0;-.4911,7.0227,0;.0033,7.4324,0;2.8024,2.974,0;3.1175,2.4134,0;2.5953,6.462,0;2.6991,5.8284,0;2.1831,1.753,0;.2241,4.0751,0;2.2685,4.6774,0;

Duplicates DB00377_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00377_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00377_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00377_p0.sdf

Formula	C₁₉H₂₄N₂O
MW	296.41
InChIKey	CPZBLNMUGSZIPR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.5323
PSA	23.55
MR	94.9975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.14832
PM7_Total_Energy_ev	-3325.96721
PM7_Electronic_Energy_ev	-27824.53404
PM7_Dipole_Debye	6.01244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	-0.223
PM7_COSMO_Area_square_ang	304.19
PM7_COSMO_Volue_cubic_ang	364.16
PM7_Electron_Affinity_ev	0.223
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	2.344875354442344
OPENEYE_Name	(3~{a}~{S})-2-[(3~{S})-quinuclidin-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one
SMILES	c1cc2c3c(c1)CCCC3CN(C2=O)C4CN5CCC4CC5
Canonical_SMILES	O=C1N(C[C@@H]2c3c1cccc3CCC2)[C@@H]1CN2CC[C@H]1CC2
InChI	1/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2
InChI_3D	1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1
AuxInfo	1/0/N:9,1,8,3,10,2,11,12,13,14,15,16,18,5,17,4,19,6,7,21,20,22/E:(7,8)(9,10)/rA:46cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;s8;s9;;;s11;s12;;;s6s10s15;s11s12;s16s18;s7s15s19;s13s14s16;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;.8761,2.5245,0;2.6039,-.5053,0;3.4805,-.0074,0;3.4848,1.0014,0;1.3348,4.8969,0;-.4913,5.6184,0;1.8532,6.2012,0;.0007,6.9324,0;2.6262,2.5061,0;2.2689,6.0832,0;2.6132,1.498,0;.3994,4.5434,0;1.777,4.7692,0;1.7576,3.0193,0;1.3833,7.1716,0;.0145,3.032,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.923,-.8903,0;2.2805,-.8867,0;3.9733,.0769,0;3.6486,-.4783,0;3.6547,1.4717,0;3.9771,.9141,0;1.8305,4.8312,0;1.3921,4.4002,0;-.8154,5.2377,0;-.9222,5.8719,0;2.2362,6.5226,0;2.2585,5.9084,0;-.4911,7.0227,0;.0033,7.4324,0;2.8024,2.974,0;3.1175,2.4134,0;2.5953,6.462,0;2.6991,5.8284,0;2.1831,1.753,0;.2241,4.0751,0;2.2685,4.6774,0;
Duplicates	DB00377_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00377_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00377_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00377_p0.sdf