CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35946_p0 (11698)

Formula C₁₈H₂₂N₂O

MW 282.38

InChIKey SSEMHSZOXZYLBH-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 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 1.44

logP 2.6801

PSA 24.5

MR 90.5677

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.23325

PM7_Total_Energy_ev -3174.6466

PM7_Electronic_Energy_ev -25595.36368

PM7_Dipole_Debye 2.06322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.143

PM7_LUMO_Energy_ev 0.318

PM7_COSMO_Area_square_ang 294.97

PM7_COSMO_Volue_cubic_ang 349.47

PM7_Electron_Affinity_ev -0.318

PM7_Ionization_Energy_ev 8.143

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -3.9125

PM7_Electronigativity_ev 3.9125

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 1.809201778749557

OPENEYE_Name (4~{a}~{S},5~{a}~{S},6~{S},9~{R},10~{a}~{R})-spiro[1,4~{a},5,5~{a},7,8,10,10~{a}-octahydropyrano[3,4-f]indolizine-6,3'-indoline]

SMILES c1ccc2c(c1)C3(CCN4C3CC5C=COCC5C4)CN2

Canonical_SMILES C1=C[C@@H]2[C@@H](CO1)CN1[C@@H](C2)[C@]2(CC1)CNc1c2cccc1

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

InChI_3D 1S/C18H22N2O/c1-2-4-16-15(3-1)18(12-19-16)6-7-20-10-14-11-21-8-5-13(14)9-17(18)20/h1-5,8,13-14,17,19H,6-7,9-12H2/t13-,14+,17-,18+/m0/s1

AuxInfo 1/0/N:1,2,3,4,7,9,11,8,10,12,14,13,15,16,5,6,17,18,19,20,21/rA:43cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s9;;;;s7s10;s12s14s15;s10;s5s9s13s17;s6s13;s11s12s17;s8s14;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;.8601,2.0907,0;.9646,3.0852,0;3.4563,-1.2818,0;1.5646,.5084,0;3.9563,-.4158,0;3.3917,1.3218,0;2.5827,-2.0685,0;2.6872,2.9042,0;1.6691,1.5029,0;2.5827,1.9096,0;2.3736,-.0794,0;2.4781,-1.0739,0;1.6691,-2.4752,0;3.2872,.3273,0;1.8782,3.4919,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;.4033,1.8873,0;.5601,3.3791,0;3.9131,-1.4852,0;3.3018,-1.7574,0;1.3454,.059,0;1.084,.6462,0;4.2909,-.0443,0;4.3608,-.7097,0;3.6109,1.7712,0;3.8723,1.184,0;3.0717,-1.9645,0;2.7372,-2.544,0;2.9064,3.3535,0;3.1678,2.7663,0;1.7214,2.0002,0;2.5304,1.4124,0;2.4259,.4178,0;1.5652,-2.9643,0;

Duplicates ChEBI35946_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35946_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35946_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35946_p0.sdf

Formula	C₁₈H₂₂N₂O
MW	282.38
InChIKey	SSEMHSZOXZYLBH-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	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	1.44
logP	2.6801
PSA	24.5
MR	90.5677
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.23325
PM7_Total_Energy_ev	-3174.6466
PM7_Electronic_Energy_ev	-25595.36368
PM7_Dipole_Debye	2.06322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.143
PM7_LUMO_Energy_ev	0.318
PM7_COSMO_Area_square_ang	294.97
PM7_COSMO_Volue_cubic_ang	349.47
PM7_Electron_Affinity_ev	-0.318
PM7_Ionization_Energy_ev	8.143
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-3.9125
PM7_Electronigativity_ev	3.9125
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	1.809201778749557
OPENEYE_Name	(4~{a}~{S},5~{a}~{S},6~{S},9~{R},10~{a}~{R})-spiro[1,4~{a},5,5~{a},7,8,10,10~{a}-octahydropyrano[3,4-f]indolizine-6,3'-indoline]
SMILES	c1ccc2c(c1)C3(CCN4C3CC5C=COCC5C4)CN2
Canonical_SMILES	C1=C[C@@H]2[C@@H](CO1)CN1[C@@H](C2)[C@]2(CC1)CNc1c2cccc1
InChI	1/C18H22N2O/c1-2-4-16-15(3-1)18(12-19-16)6-7-20-10-14-11-21-8-5-13(14)9-17(18)20/h1-5,8,13-14,17,19H,6-7,9-12H2
InChI_3D	1S/C18H22N2O/c1-2-4-16-15(3-1)18(12-19-16)6-7-20-10-14-11-21-8-5-13(14)9-17(18)20/h1-5,8,13-14,17,19H,6-7,9-12H2/t13-,14+,17-,18+/m0/s1
AuxInfo	1/0/N:1,2,3,4,7,9,11,8,10,12,14,13,15,16,5,6,17,18,19,20,21/rA:43cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s9;;;;s7s10;s12s14s15;s10;s5s9s13s17;s6s13;s11s12s17;s8s14;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;.8601,2.0907,0;.9646,3.0852,0;3.4563,-1.2818,0;1.5646,.5084,0;3.9563,-.4158,0;3.3917,1.3218,0;2.5827,-2.0685,0;2.6872,2.9042,0;1.6691,1.5029,0;2.5827,1.9096,0;2.3736,-.0794,0;2.4781,-1.0739,0;1.6691,-2.4752,0;3.2872,.3273,0;1.8782,3.4919,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;.4033,1.8873,0;.5601,3.3791,0;3.9131,-1.4852,0;3.3018,-1.7574,0;1.3454,.059,0;1.084,.6462,0;4.2909,-.0443,0;4.3608,-.7097,0;3.6109,1.7712,0;3.8723,1.184,0;3.0717,-1.9645,0;2.7372,-2.544,0;2.9064,3.3535,0;3.1678,2.7663,0;1.7214,2.0002,0;2.5304,1.4124,0;2.4259,.4178,0;1.5652,-2.9643,0;
Duplicates	ChEBI35946_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35946_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35946_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35946_p0.sdf