CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15954_p0 (12679)

Formula C₂₁H₂₂N₂O₂

MW 334.42

InChIKey QMGVPVSNSZLJIA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 7

Number_Bonds 53

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 2.0954

PSA 32.78

MR 101.055

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.29414

PM7_Total_Energy_ev -3838.85468

PM7_Electronic_Energy_ev -34620.3664

PM7_Dipole_Debye 3.89789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev 0.085

PM7_COSMO_Area_square_ang 302.63

PM7_COSMO_Volue_cubic_ang 382.38

PM7_Electron_Affinity_ev -0.085

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -4.2445

PM7_Electronigativity_ev 4.2445

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 2.0805843919621205

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

SMILES c1ccc2c(c1)C34CCN5C3CC6C(=CCOC7C6C4N2C(=O)C7)C5

Canonical_SMILES O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([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

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/t13-,16-,17-,19-,20-,21+/m0/s1

AuxInfo 1/0/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/rA:47cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates DB15954_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15954_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15954_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15954_p0.sdf

Formula	C₂₁H₂₂N₂O₂
MW	334.42
InChIKey	QMGVPVSNSZLJIA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	7
Number_Bonds	53
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	2.0954
PSA	32.78
MR	101.055
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.29414
PM7_Total_Energy_ev	-3838.85468
PM7_Electronic_Energy_ev	-34620.3664
PM7_Dipole_Debye	3.89789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	0.085
PM7_COSMO_Area_square_ang	302.63
PM7_COSMO_Volue_cubic_ang	382.38
PM7_Electron_Affinity_ev	-0.085
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-4.2445
PM7_Electronigativity_ev	4.2445
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	2.0805843919621205
OPENEYE_Name	(4~{a}~{R},5~{a}~{S},6~{S},8~{a}~{R},13~{a}~{S},15~{a}~{S},15~{b}~{R})-4~{a},5,5~{a},7,8,13~{a},15,15~{a},15~{b},16-decahydro-2~{H}-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILES	c1ccc2c(c1)C34CCN5C3CC6C(=CCOC7C6C4N2C(=O)C7)C5
Canonical_SMILES	O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([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
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/t13-,16-,17-,19-,20-,21+/m0/s1
AuxInfo	1/0/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/rA:47cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	DB15954_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15954_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15954_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15954_p0.sdf