CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15954_p7 (12680)

Formula C₂₁H₂₃N₂O₂

MW 335.42

InChIKey QMGVPVSNSZLJIA-XXJJIQMINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 7

Number_Bonds 54

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 2.3096

PSA 33.98

MR 102.018

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.59512

PM7_Total_Energy_ev -3845.97335

PM7_Electronic_Energy_ev -35058.7591

PM7_Dipole_Debye 13.75955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.416

PM7_LUMO_Energy_ev -3.706

PM7_COSMO_Area_square_ang 304.86

PM7_COSMO_Volue_cubic_ang 386.11

PM7_Electron_Affinity_ev 3.706

PM7_Ionization_Energy_ev 11.416

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -7.561

PM7_Electronigativity_ev 7.561

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 7.414879507133593

OPENEYE_Name (4~{a}~{R},5~{a}~{S},6~{S},8~{a}~{S},13~{a}~{S},15~{a}~{S},15~{b}~{R})-2,4~{a},5,5~{a},6,7,8,13~{a},15,15~{a},15~{b},16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one

SMILES c1ccc2c(c1)C34CC[NH+]5C3CC6C(=CCOC7C6C4N2C(=O)C7)C5

Canonical_SMILES O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[N@H+]([C@H]1C4)C3

InChI 1/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/p+1/fC21H23N2O2/h22H/q+1

InChI_3D 1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/p+1/t13-,16-,17-,19-,20-,21+/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,13,15,10,14,12,11,8,16,5,6,20,18,9,17,19,21,23,22,24,25/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s8;s9;;;s13;s8s14;s16;s14;s17;s12s17;s5s13s18s19;s6s9s19;s11s15s18;d9;s10s20;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s23;/rC:.0052,1.0136,0;;.8807,1.5189,0;.8705,-.5084,0;1.7567,1.0048,0;1.7516,-.0088,0;7.0032,-.0153,0;6.1278,.4915,0;2.6202,-1.5198,0;7.0019,-1.0289,0;6.1226,1.5051,0;3.4903,-2.0337,0;3.4964,2.0119,0;5.2562,.9815,0;4.377,2.5135,0;5.2541,-.0244,0;4.3788,-.5211,0;4.3856,1.4945,0;3.5068,-.015,0;4.3665,-1.5302,0;3.5136,.9935,0;2.6274,-.5143,0;5.2575,2.0067,0;1.7499,-2.0124,0;5.2295,-2.0425,0;-.4272,1.2647,0;-.4343,-.2478,0;.8825,2.0189,0;.8673,-1.0084,0;7.4365,.2342,0;7.4945,-.9432,0;7.1714,-1.4993,0;6.2934,1.975,0;6.6152,1.4197,0;3.8099,-2.4182,0;3.1661,-2.4144,0;3.0048,1.9205,0;3.3246,2.4815,0;5.4303,1.4502,0;5.7482,.8925,0;4.0569,2.8976,0;4.6988,2.8962,0;5.5046,-.4571,0;3.944,-.768,0;4.3828,.9945,0;3.0755,.238,0;4.8025,-1.2855,0;5.5076,2.4396,0;

Duplicates DB15954_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15954_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15954_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15954_p7.sdf

Formula	C₂₁H₂₃N₂O₂
MW	335.42
InChIKey	QMGVPVSNSZLJIA-XXJJIQMINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	7
Number_Bonds	54
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	2.3096
PSA	33.98
MR	102.018
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.59512
PM7_Total_Energy_ev	-3845.97335
PM7_Electronic_Energy_ev	-35058.7591
PM7_Dipole_Debye	13.75955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.416
PM7_LUMO_Energy_ev	-3.706
PM7_COSMO_Area_square_ang	304.86
PM7_COSMO_Volue_cubic_ang	386.11
PM7_Electron_Affinity_ev	3.706
PM7_Ionization_Energy_ev	11.416
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-7.561
PM7_Electronigativity_ev	7.561
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	7.414879507133593
OPENEYE_Name	(4~{a}~{R},5~{a}~{S},6~{S},8~{a}~{S},13~{a}~{S},15~{a}~{S},15~{b}~{R})-2,4~{a},5,5~{a},6,7,8,13~{a},15,15~{a},15~{b},16-dodecahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one
SMILES	c1ccc2c(c1)C34CC[NH+]5C3CC6C(=CCOC7C6C4N2C(=O)C7)C5
Canonical_SMILES	O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[N@H+]([C@H]1C4)C3
InChI	1/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/p+1/fC21H23N2O2/h22H/q+1
InChI_3D	1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/p+1/t13-,16-,17-,19-,20-,21+/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,13,15,10,14,12,11,8,16,5,6,20,18,9,17,19,21,23,22,24,25/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s8;s9;;;s13;s8s14;s16;s14;s17;s12s17;s5s13s18s19;s6s9s19;s11s15s18;d9;s10s20;s1;s2;s3;s4;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s23;/rC:.0052,1.0136,0;;.8807,1.5189,0;.8705,-.5084,0;1.7567,1.0048,0;1.7516,-.0088,0;7.0032,-.0153,0;6.1278,.4915,0;2.6202,-1.5198,0;7.0019,-1.0289,0;6.1226,1.5051,0;3.4903,-2.0337,0;3.4964,2.0119,0;5.2562,.9815,0;4.377,2.5135,0;5.2541,-.0244,0;4.3788,-.5211,0;4.3856,1.4945,0;3.5068,-.015,0;4.3665,-1.5302,0;3.5136,.9935,0;2.6274,-.5143,0;5.2575,2.0067,0;1.7499,-2.0124,0;5.2295,-2.0425,0;-.4272,1.2647,0;-.4343,-.2478,0;.8825,2.0189,0;.8673,-1.0084,0;7.4365,.2342,0;7.4945,-.9432,0;7.1714,-1.4993,0;6.2934,1.975,0;6.6152,1.4197,0;3.8099,-2.4182,0;3.1661,-2.4144,0;3.0048,1.9205,0;3.3246,2.4815,0;5.4303,1.4502,0;5.7482,.8925,0;4.0569,2.8976,0;4.6988,2.8962,0;5.5046,-.4571,0;3.944,-.768,0;4.3828,.9945,0;3.0755,.238,0;4.8025,-1.2855,0;5.5076,2.4396,0;
Duplicates	DB15954_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15954_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15954_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15954_p7.sdf