CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35638_p0 (11596)

Formula C₁₈H₂₂N₂O

MW 282.38

InChIKey GAGIJETXYAHUIP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.0614

PSA 28.26

MR 88.2407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.31965

PM7_Total_Energy_ev -3175.12272

PM7_Electronic_Energy_ev -24916.0155

PM7_Dipole_Debye 3.2495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.154

PM7_LUMO_Energy_ev 0.026

PM7_COSMO_Area_square_ang 302.04

PM7_COSMO_Volue_cubic_ang 346.58

PM7_Electron_Affinity_ev -0.026

PM7_Ionization_Energy_ev 8.154

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -4.064

PM7_Electronigativity_ev 4.064

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 2.019082640586797

OPENEYE_Name (1~{S},13~{R},15~{R},20~{R})-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene

SMILES c1ccc2c(c1)c3c([nH]2)C4CC5CCOCC5CN4CC3

Canonical_SMILES C1OC[C@@H]2[C@@H](C1)C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1

InChI 1/C18H22N2O/c1-2-4-16-14(3-1)15-5-7-20-10-13-11-21-8-6-12(13)9-17(20)18(15)19-16/h1-4,12-13,17,19H,5-11H2

InChI_3D 1S/C18H22N2O/c1-2-4-16-14(3-1)15-5-7-20-10-13-11-21-8-6-12(13)9-17(20)18(15)19-16/h1-4,12-13,17,19H,5-11H2/t12-,13+,17-/m0/s1

AuxInfo 1/0/N:1,2,3,4,9,10,12,14,11,13,15,17,18,5,6,7,16,8,19,20,21/rA:43cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;;s9;;s10;;s8s11;s10s11;s13s15s17;s7s8;s12s13s16;s14s15;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;4.3617,1.536,0;5.2513,.0208,0;.8722,1.5167,0;2.616,1.5228,0;4.3756,-.4912,0;2.6229,-.4976,0;.0015,1.0118,0;.8744,-.505,0;3.4916,1.0248,0;1.747,1.0164,0;1.748,.005,0;4.3495,2.5413,0;3.496,.0101,0;;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;5.7427,.1134,0;5.4263,-.4476,0;.5498,1.8989,0;1.1923,1.9008,0;2.2928,1.9043,0;2.9352,1.9076,0;4.6991,-.8724,0;4.0563,-.876,0;2.9454,-.8797,0;2.3025,-.8814,0;-.4909,.9252,0;-.1699,1.4815,0;1.197,-.887,0;.5536,-.8885,0;3.9261,.7774,0;2.1806,.7675,0;1.3143,.2537,0;3.915,2.7887,0;

Duplicates ChEBI35638_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35638_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35638_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35638_p0.sdf

Formula	C₁₈H₂₂N₂O
MW	282.38
InChIKey	GAGIJETXYAHUIP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.0614
PSA	28.26
MR	88.2407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.31965
PM7_Total_Energy_ev	-3175.12272
PM7_Electronic_Energy_ev	-24916.0155
PM7_Dipole_Debye	3.2495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.154
PM7_LUMO_Energy_ev	0.026
PM7_COSMO_Area_square_ang	302.04
PM7_COSMO_Volue_cubic_ang	346.58
PM7_Electron_Affinity_ev	-0.026
PM7_Ionization_Energy_ev	8.154
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-4.064
PM7_Electronigativity_ev	4.064
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	2.019082640586797
OPENEYE_Name	(1~{S},13~{R},15~{R},20~{R})-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC5CCOCC5CN4CC3
Canonical_SMILES	C1OC[C@@H]2[C@@H](C1)C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1
InChI	1/C18H22N2O/c1-2-4-16-14(3-1)15-5-7-20-10-13-11-21-8-6-12(13)9-17(20)18(15)19-16/h1-4,12-13,17,19H,5-11H2
InChI_3D	1S/C18H22N2O/c1-2-4-16-14(3-1)15-5-7-20-10-13-11-21-8-6-12(13)9-17(20)18(15)19-16/h1-4,12-13,17,19H,5-11H2/t12-,13+,17-/m0/s1
AuxInfo	1/0/N:1,2,3,4,9,10,12,14,11,13,15,17,18,5,6,7,16,8,19,20,21/rA:43cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;;s9;;s10;;s8s11;s10s11;s13s15s17;s7s8;s12s13s16;s14s15;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;4.3617,1.536,0;5.2513,.0208,0;.8722,1.5167,0;2.616,1.5228,0;4.3756,-.4912,0;2.6229,-.4976,0;.0015,1.0118,0;.8744,-.505,0;3.4916,1.0248,0;1.747,1.0164,0;1.748,.005,0;4.3495,2.5413,0;3.496,.0101,0;;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;5.7427,.1134,0;5.4263,-.4476,0;.5498,1.8989,0;1.1923,1.9008,0;2.2928,1.9043,0;2.9352,1.9076,0;4.6991,-.8724,0;4.0563,-.876,0;2.9454,-.8797,0;2.3025,-.8814,0;-.4909,.9252,0;-.1699,1.4815,0;1.197,-.887,0;.5536,-.8885,0;3.9261,.7774,0;2.1806,.7675,0;1.3143,.2537,0;3.915,2.7887,0;
Duplicates	ChEBI35638_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35638_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35638_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35638_p0.sdf