CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5852_p7 (2529)

Formula C₂₀H₂₇N₂O

MW 311.45

InChIKey HSIBGVUMFOSJPD-YKXPHZSXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 4.0887

PSA 29.46

MR 99.4174

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.31642

PM7_Total_Energy_ev -3482.42612

PM7_Electronic_Energy_ev -30004.52165

PM7_Dipole_Debye 11.10607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.779

PM7_LUMO_Energy_ev -3.247

PM7_COSMO_Area_square_ang 330.86

PM7_COSMO_Volue_cubic_ang 390.2

PM7_Electron_Affinity_ev 3.247

PM7_Ionization_Energy_ev 10.779

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -7.013

PM7_Electronigativity_ev 7.013

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 6.529762214551248

OPENEYE_Name (1~{R},13~{S},15~{R},17~{S},18~{S})-17-ethyl-7-methoxy-3-aza-13-azoniapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4(9),5,7-tetraene

SMILES c1cc(cc2c1[nH]c3c2CC[NH+]4CC5CC3C4C(C5)CC)OC

Canonical_SMILES CC[C@H]1C[C@H]2C[N@H+]3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cc(cc2)OC

InChI 1/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/p+1/fC20H27N2O/h22H/q+1

InChI_3D 1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/p+1/t12-,13+,17+,20+/m1/s1

AuxInfo 1/1/N:18,19,20,2,1,9,12,11,10,3,13,15,16,7,5,4,14,6,8,17,21,22,23/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s5;;;s9;;s8s10;s10s11s13;s11;s14s16;;;s16s18;s6s8;s12s13s17;s7s19;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;/rC:;-.5,-.866,0;1,-1.7321,0;1.5,-.866,0;2.4781,-.6581,0;1,0,0;0,-1.7321,0;2.5827,.3364,0;3.1905,-1.3599,0;3.2321,1.8559,0;4.9315,2.1906,0;4.1834,-1.2405,0;4.0625,-1.1527,0;3.4254,.8748,0;3.9852,2.5138,0;5.1248,1.2095,0;4.3717,.5515,0;7.6897,2.2014,0;-1.5,-2.5981,0;6.757,1.8407,0;1.6691,.7431,0;4.7091,-.3898,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;3.3592,-1.8306,0;2.7692,-1.6291,0;2.7658,1.6756,0;2.9736,2.2838,0;5.0085,2.6847,0;5.4314,2.2006,0;4.6565,-1.4021,0;4.1311,-1.7378,0;4.4942,-1.4048,0;3.8891,-1.6217,0;3.4851,.3783,0;4.3617,2.8428,0;5.3834,.7815,0;4.2751,1.0421,0;7.5093,2.6677,0;7.87,1.7351,0;8.156,2.3817,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;6.5766,2.307,0;6.9373,1.3744,0;1.5652,1.2322,0;5.2063,-.4421,0;

Duplicates ChEBI5852_p7;ChEBI146259

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5852_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5852_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5852_p7.sdf

Formula	C₂₀H₂₇N₂O
MW	311.45
InChIKey	HSIBGVUMFOSJPD-YKXPHZSXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	4.0887
PSA	29.46
MR	99.4174
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.31642
PM7_Total_Energy_ev	-3482.42612
PM7_Electronic_Energy_ev	-30004.52165
PM7_Dipole_Debye	11.10607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.779
PM7_LUMO_Energy_ev	-3.247
PM7_COSMO_Area_square_ang	330.86
PM7_COSMO_Volue_cubic_ang	390.2
PM7_Electron_Affinity_ev	3.247
PM7_Ionization_Energy_ev	10.779
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-7.013
PM7_Electronigativity_ev	7.013
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	6.529762214551248
OPENEYE_Name	(1~{R},13~{S},15~{R},17~{S},18~{S})-17-ethyl-7-methoxy-3-aza-13-azoniapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4(9),5,7-tetraene
SMILES	c1cc(cc2c1[nH]c3c2CC[NH+]4CC5CC3C4C(C5)CC)OC
Canonical_SMILES	CC[C@H]1C[C@H]2C[N@H+]3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cc(cc2)OC
InChI	1/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/p+1/fC20H27N2O/h22H/q+1
InChI_3D	1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/p+1/t12-,13+,17+,20+/m1/s1
AuxInfo	1/1/N:18,19,20,2,1,9,12,11,10,3,13,15,16,7,5,4,14,6,8,17,21,22,23/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s5;;;s9;;s8s10;s10s11s13;s11;s14s16;;;s16s18;s6s8;s12s13s17;s7s19;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;/rC:;-.5,-.866,0;1,-1.7321,0;1.5,-.866,0;2.4781,-.6581,0;1,0,0;0,-1.7321,0;2.5827,.3364,0;3.1905,-1.3599,0;3.2321,1.8559,0;4.9315,2.1906,0;4.1834,-1.2405,0;4.0625,-1.1527,0;3.4254,.8748,0;3.9852,2.5138,0;5.1248,1.2095,0;4.3717,.5515,0;7.6897,2.2014,0;-1.5,-2.5981,0;6.757,1.8407,0;1.6691,.7431,0;4.7091,-.3898,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;3.3592,-1.8306,0;2.7692,-1.6291,0;2.7658,1.6756,0;2.9736,2.2838,0;5.0085,2.6847,0;5.4314,2.2006,0;4.6565,-1.4021,0;4.1311,-1.7378,0;4.4942,-1.4048,0;3.8891,-1.6217,0;3.4851,.3783,0;4.3617,2.8428,0;5.3834,.7815,0;4.2751,1.0421,0;7.5093,2.6677,0;7.87,1.7351,0;8.156,2.3817,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;6.5766,2.307,0;6.9373,1.3744,0;1.5652,1.2322,0;5.2063,-.4421,0;
Duplicates	ChEBI5852_p7;ChEBI146259
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5852_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5852_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5852_p7.sdf