CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36337_p7 (11797)

Formula C₂₁H₂₅N₂O

MW 321.44

InChIKey AGRTUYYPROFOFX-UOLUXRJRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 7

Number_Bonds 55

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 6

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 2.783

PSA 16.91

MR 101.818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.92306

PM7_Total_Energy_ev -3577.54179

PM7_Electronic_Energy_ev -33403.58454

PM7_Dipole_Debye 9.69649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.683

PM7_LUMO_Energy_ev -3.509

PM7_COSMO_Area_square_ang 300.28

PM7_COSMO_Volue_cubic_ang 383.43

PM7_Electron_Affinity_ev 3.509

PM7_Ionization_Energy_ev 10.683

PM7_Energy_Gap_ev 7.174

PM7_Global_Hardness_ev 3.587

PM7_Global_Softness_ev 0.2787844995818233

PM7_Chemical_Potential_ev -7.096

PM7_Electronigativity_ev 7.096

PM7_Back_Donation_Energy_ev -0.89675

PM7_Electrophilicity_ev 7.018848062447728

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

SMILES c1ccc2c(c1)C34CC[NH+]5C3CC6C(=CCOC7C6C4N2CC7)C5

Canonical_SMILES C1C=C2C[N@@H+]3CC[C@]45[C@@H]6[C@H]([C@@H](O1)CCN6c1c5cccc1)[C@H]2C[C@H]34

InChI 1/C21H24N2O/c1-2-4-16-15(3-1)21-7-9-22-12-13-6-10-24-17-5-8-23(16)20(21)19(17)14(13)11-18(21)22/h1-4,6,14,17-20H,5,7-12H2/p+1/fC21H25N2O/h22H/q+1

InChI_3D 1S/C21H24N2O/c1-2-4-16-15(3-1)21-7-9-22-12-13-6-10-24-17-5-8-23(16)20(21)19(17)14(13)11-18(21)22/h1-4,6,14,17-20H,5,7-12H2/p+1/t14-,17-,18-,19-,20-,21+/m0/s1

AuxInfo 1/1/N:1,2,3,4,11,7,12,14,15,9,13,10,8,16,5,6,20,18,17,19,21,23,22,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;;;s11;s12;s8s13;s16;s13;s17;s11s17;s5s12s18s19;s6s14s19;s10s15s18;s9s20;s1;s2;s3;s4;s7;s9;s9;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;7.0019,-1.0289,0;6.1226,1.5051,0;3.4903,-2.0337,0;3.4964,2.0119,0;5.2562,.9815,0;2.6202,-1.5198,0;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;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;2.445,-1.9881,0;2.1285,-1.429,0;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 ChEBI36337_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36337_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36337_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36337_p7.sdf

Formula	C₂₁H₂₅N₂O
MW	321.44
InChIKey	AGRTUYYPROFOFX-UOLUXRJRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	7
Number_Bonds	55
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	6
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	2.783
PSA	16.91
MR	101.818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.92306
PM7_Total_Energy_ev	-3577.54179
PM7_Electronic_Energy_ev	-33403.58454
PM7_Dipole_Debye	9.69649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.683
PM7_LUMO_Energy_ev	-3.509
PM7_COSMO_Area_square_ang	300.28
PM7_COSMO_Volue_cubic_ang	383.43
PM7_Electron_Affinity_ev	3.509
PM7_Ionization_Energy_ev	10.683
PM7_Energy_Gap_ev	7.174
PM7_Global_Hardness_ev	3.587
PM7_Global_Softness_ev	0.2787844995818233
PM7_Chemical_Potential_ev	-7.096
PM7_Electronigativity_ev	7.096
PM7_Back_Donation_Energy_ev	-0.89675
PM7_Electrophilicity_ev	7.018848062447728
OPENEYE_Name	(4~{a}~{R},5~{a}~{S},6~{S},8~{a}~{S},13~{S},13~{a}~{S},15~{a}~{S},15~{b}~{R})-4~{a},5,5~{a},6,7,8,13~{a},14,15,15~{a},15~{b},16-dodecahydro-2~{H}-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium
SMILES	c1ccc2c(c1)C34CC[NH+]5C3CC6C(=CCOC7C6C4N2CC7)C5
Canonical_SMILES	C1C=C2C[N@@H+]3CC[C@]45[C@@H]6[C@H]([C@@H](O1)CCN6c1c5cccc1)[C@H]2C[C@H]34
InChI	1/C21H24N2O/c1-2-4-16-15(3-1)21-7-9-22-12-13-6-10-24-17-5-8-23(16)20(21)19(17)14(13)11-18(21)22/h1-4,6,14,17-20H,5,7-12H2/p+1/fC21H25N2O/h22H/q+1
InChI_3D	1S/C21H24N2O/c1-2-4-16-15(3-1)21-7-9-22-12-13-6-10-24-17-5-8-23(16)20(21)19(17)14(13)11-18(21)22/h1-4,6,14,17-20H,5,7-12H2/p+1/t14-,17-,18-,19-,20-,21+/m0/s1
AuxInfo	1/1/N:1,2,3,4,11,7,12,14,15,9,13,10,8,16,5,6,20,18,17,19,21,23,22,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;;;s11;s12;s8s13;s16;s13;s17;s11s17;s5s12s18s19;s6s14s19;s10s15s18;s9s20;s1;s2;s3;s4;s7;s9;s9;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;7.0019,-1.0289,0;6.1226,1.5051,0;3.4903,-2.0337,0;3.4964,2.0119,0;5.2562,.9815,0;2.6202,-1.5198,0;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;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;2.445,-1.9881,0;2.1285,-1.429,0;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	ChEBI36337_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36337_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36337_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36337_p7.sdf