CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5852_p0 (2528)

Formula C₂₀H₂₆N₂O

MW 310.44

InChIKey HSIBGVUMFOSJPD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

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 3.37

logP 3.8745

PSA 28.26

MR 98.4547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.49268

PM7_Total_Energy_ev -3475.04522

PM7_Electronic_Energy_ev -29558.06678

PM7_Dipole_Debye 1.89304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.979

PM7_LUMO_Energy_ev -0

PM7_COSMO_Area_square_ang 330.06

PM7_COSMO_Volue_cubic_ang 387.08

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 7.979

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -3.9895

PM7_Electronigativity_ev 3.9895

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 1.99475

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

SMILES c1cc(cc2c1[nH]c3c2CCN4CC5CC3C4C(C5)CC)OC

Canonical_SMILES CC[C@H]1C[C@H]2CN3[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

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/t12-,13+,17+,20+/m1/s1

AuxInfo 1/0/N:18,19,20,2,1,9,12,11,10,3,13,15,16,7,5,4,14,6,8,17,21,22,23/rA:49cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI5852_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5852_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5852_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5852_p0.sdf

Formula	C₂₀H₂₆N₂O
MW	310.44
InChIKey	HSIBGVUMFOSJPD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
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	3.37
logP	3.8745
PSA	28.26
MR	98.4547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.49268
PM7_Total_Energy_ev	-3475.04522
PM7_Electronic_Energy_ev	-29558.06678
PM7_Dipole_Debye	1.89304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.979
PM7_LUMO_Energy_ev	-0
PM7_COSMO_Area_square_ang	330.06
PM7_COSMO_Volue_cubic_ang	387.08
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	7.979
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-3.9895
PM7_Electronigativity_ev	3.9895
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	1.99475
OPENEYE_Name	(1~{R},13~{S},15~{R},17~{S},18~{S})-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4(9),5,7-tetraene
SMILES	c1cc(cc2c1[nH]c3c2CCN4CC5CC3C4C(C5)CC)OC
Canonical_SMILES	CC[C@H]1C[C@H]2CN3[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
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/t12-,13+,17+,20+/m1/s1
AuxInfo	1/0/N:18,19,20,2,1,9,12,11,10,3,13,15,16,7,5,4,14,6,8,17,21,22,23/rA:49cCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI5852_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5852_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5852_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5852_p0.sdf