CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31020_p7 (9057)

Formula C₂₀H₂₅N₂O₂

MW 325.43

InChIKey VDUITLSRHOBYKB-HTYMZTPLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.5117

PSA 35.79

MR 99.1037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.79447

PM7_Total_Energy_ev -3749.76659

PM7_Electronic_Energy_ev -31818.77425

PM7_Dipole_Debye 11.40368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.997

PM7_LUMO_Energy_ev -3.871

PM7_COSMO_Area_square_ang 340

PM7_COSMO_Volue_cubic_ang 404.21

PM7_Electron_Affinity_ev 3.871

PM7_Ionization_Energy_ev 10.997

PM7_Energy_Gap_ev 7.126

PM7_Global_Hardness_ev 3.563

PM7_Global_Softness_ev 0.280662363177098

PM7_Chemical_Potential_ev -7.434

PM7_Electronigativity_ev 7.434

PM7_Back_Donation_Energy_ev -0.89075

PM7_Electrophilicity_ev 7.755312377210216

OPENEYE_Name (1~{S},3~{a}~{S},9~{b}~{R})-3~{a}-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4,5,9~{b}-hexahydropyrrolo[2,3-f]quinolin-1-ium

SMILES c1cc2c(nc1)CCC3(C2[NH+](CC3)C)c4ccc(c(c4)OC)OC

Canonical_SMILES COc1ccc(cc1OC)[C@@]12CC[N@@H+]([C@H]2c2c(CC1)nccc2)C

InChI 1/C20H24N2O2/c1-22-12-10-20(14-6-7-17(23-2)18(13-14)24-3)9-8-16-15(19(20)22)5-4-11-21-16/h4-7,11,13,19H,8-10,12H2,1-3H3/p+1/fC20H25N2O2/h22H/q+1

InChI_3D 1S/C20H24N2O2/c1-22-12-10-20(14-6-7-17(23-2)18(13-14)24-3)9-8-16-15(19(20)22)5-4-11-21-16/h4-7,11,13,19H,8-10,12H2,1-3H3/p+1/t19-,20-/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,12,13,14,6,15,5,7,8,11,9,10,16,17,21,22,23,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s3d5;s2;s4;s5d9;d8;s11;s12;;s14;s8;s7s13s14s16;;;;d6s11;s15s16s18;s9s19;s10s20;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:0,1.0056,0;.8679,1.5134,0;5.1763,-.7017,0;6.0879,-1.1129,0;5.8853,.8819,0;;5.0709,.2927,0;1.7358,1.0056,0;6.9023,-.5237,0;6.8052,.4767,0;1.7371,0,0;2.6038,-.4989,0;3.4748,.0022,0;4.224,1.6775,0;3.817,2.5999,0;2.6012,1.5124,0;3.4726,1.0054,0;2.8195,4.2476,0;7.9134,-1.93,0;8.5281,.6543,0;.8679,-.4978,0;2.814,2.4976,0;7.8138,-.935,0;7.6153,1.0629,0;-.4337,1.2543,0;.8679,2.0134,0;4.7712,-.9948,0;6.1385,-1.6104,0;5.8326,1.3792,0;-.4327,-.2506,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;2.6019,1.0124,0;3.3195,4.246,0;2.3195,4.2492,0;2.8211,4.7476,0;7.4159,-1.9798,0;8.411,-1.8802,0;7.9632,-2.4275,0;8.3238,.1979,0;8.7324,1.1107,0;8.9844,.45,0;2.3169,2.5515,0;

Duplicates ChEBI31020_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31020_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31020_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31020_p7.sdf

Formula	C₂₀H₂₅N₂O₂
MW	325.43
InChIKey	VDUITLSRHOBYKB-HTYMZTPLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.5117
PSA	35.79
MR	99.1037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.79447
PM7_Total_Energy_ev	-3749.76659
PM7_Electronic_Energy_ev	-31818.77425
PM7_Dipole_Debye	11.40368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.997
PM7_LUMO_Energy_ev	-3.871
PM7_COSMO_Area_square_ang	340
PM7_COSMO_Volue_cubic_ang	404.21
PM7_Electron_Affinity_ev	3.871
PM7_Ionization_Energy_ev	10.997
PM7_Energy_Gap_ev	7.126
PM7_Global_Hardness_ev	3.563
PM7_Global_Softness_ev	0.280662363177098
PM7_Chemical_Potential_ev	-7.434
PM7_Electronigativity_ev	7.434
PM7_Back_Donation_Energy_ev	-0.89075
PM7_Electrophilicity_ev	7.755312377210216
OPENEYE_Name	(1~{S},3~{a}~{S},9~{b}~{R})-3~{a}-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,4,5,9~{b}-hexahydropyrrolo[2,3-f]quinolin-1-ium
SMILES	c1cc2c(nc1)CCC3(C2[NH+](CC3)C)c4ccc(c(c4)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)[C@@]12CC[N@@H+]([C@H]2c2c(CC1)nccc2)C
InChI	1/C20H24N2O2/c1-22-12-10-20(14-6-7-17(23-2)18(13-14)24-3)9-8-16-15(19(20)22)5-4-11-21-16/h4-7,11,13,19H,8-10,12H2,1-3H3/p+1/fC20H25N2O2/h22H/q+1
InChI_3D	1S/C20H24N2O2/c1-22-12-10-20(14-6-7-17(23-2)18(13-14)24-3)9-8-16-15(19(20)22)5-4-11-21-16/h4-7,11,13,19H,8-10,12H2,1-3H3/p+1/t19-,20-/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,12,13,14,6,15,5,7,8,11,9,10,16,17,21,22,23,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s3d5;s2;s4;s5d9;d8;s11;s12;;s14;s8;s7s13s14s16;;;;d6s11;s15s16s18;s9s19;s10s20;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:0,1.0056,0;.8679,1.5134,0;5.1763,-.7017,0;6.0879,-1.1129,0;5.8853,.8819,0;;5.0709,.2927,0;1.7358,1.0056,0;6.9023,-.5237,0;6.8052,.4767,0;1.7371,0,0;2.6038,-.4989,0;3.4748,.0022,0;4.224,1.6775,0;3.817,2.5999,0;2.6012,1.5124,0;3.4726,1.0054,0;2.8195,4.2476,0;7.9134,-1.93,0;8.5281,.6543,0;.8679,-.4978,0;2.814,2.4976,0;7.8138,-.935,0;7.6153,1.0629,0;-.4337,1.2543,0;.8679,2.0134,0;4.7712,-.9948,0;6.1385,-1.6104,0;5.8326,1.3792,0;-.4327,-.2506,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;2.6019,1.0124,0;3.3195,4.246,0;2.3195,4.2492,0;2.8211,4.7476,0;7.4159,-1.9798,0;8.411,-1.8802,0;7.9632,-2.4275,0;8.3238,.1979,0;8.7324,1.1107,0;8.9844,.45,0;2.3169,2.5515,0;
Duplicates	ChEBI31020_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31020_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31020_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31020_p7.sdf