CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3171_p0 (1068)

Formula C₂₀H₂₉NO₂

MW 315.45

InChIKey ZDXGFIXMPOUDFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.1594

PSA 43.7

MR 97.3728

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.96454

PM7_Total_Energy_ev -3624.3744

PM7_Electronic_Energy_ev -32070.00483

PM7_Dipole_Debye 1.89028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev 0.115

PM7_COSMO_Area_square_ang 327.07

PM7_COSMO_Volue_cubic_ang 411.57

PM7_Electron_Affinity_ev -0.115

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 8.93

PM7_Global_Hardness_ev 4.465

PM7_Global_Softness_ev 0.22396416573348266

PM7_Chemical_Potential_ev -4.35

PM7_Electronigativity_ev 4.35

PM7_Back_Donation_Energy_ev -1.11625

PM7_Electrophilicity_ev 2.1189809630459124

OPENEYE_Name (1~{S},9~{R},10~{R})-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol

SMILES c1cc(cc2c1CC3C(C2(CCN3CC4(CC4)O)CC)(C)C)O

Canonical_SMILES CC[C@]12CCN([C@@H](C2(C)C)Cc2c1cc(O)cc2)CC1(O)CC1

InChI 1/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3

InChI_3D 1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3/t17-,20+/m1/s1

AuxInfo 1/0/N:18,16,17,19,1,2,8,9,10,11,7,3,20,4,6,5,12,14,15,13,21,22,23/E:(2,3)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;;s10;s7;s5s10;s12s13;s8s9;s14;s14;;s13s18;s15;s11s12s20;s6;s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s23;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;2.0411,1.7728,0;6.7739,4.4424,0;6.6042,5.4279,0;4.0723,-.0006,0;4.5856,.8785,0;3.0619,1.7728,0;3.0724,.0093,0;3.5672,.8861,0;5.8334,4.7878,0;4.9083,2.0103,0;4.913,-.2325,0;3.0684,-2.7407,0;3.0698,-1.7407,0;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;5.0702,5.434,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;7.2739,4.4405,0;6.6854,3.9503,0;6.3563,5.8621,0;7.0748,5.5968,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;5.2326,.152,0;5.2975,-.5521,0;4.5934,-.617,0;3.5684,-2.7414,0;3.0676,-3.2407,0;2.5684,-2.74,0;3.5698,-1.7414,0;2.5698,-1.74,0;5.385,3.0239,0;4.5208,3.5271,0;.2672,-2.1883,0;4.5996,5.265,0;

Duplicates ChEBI3171_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3171_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3171_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3171_p0.sdf

Formula	C₂₀H₂₉NO₂
MW	315.45
InChIKey	ZDXGFIXMPOUDFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.1594
PSA	43.7
MR	97.3728
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.96454
PM7_Total_Energy_ev	-3624.3744
PM7_Electronic_Energy_ev	-32070.00483
PM7_Dipole_Debye	1.89028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	0.115
PM7_COSMO_Area_square_ang	327.07
PM7_COSMO_Volue_cubic_ang	411.57
PM7_Electron_Affinity_ev	-0.115
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	8.93
PM7_Global_Hardness_ev	4.465
PM7_Global_Softness_ev	0.22396416573348266
PM7_Chemical_Potential_ev	-4.35
PM7_Electronigativity_ev	4.35
PM7_Back_Donation_Energy_ev	-1.11625
PM7_Electrophilicity_ev	2.1189809630459124
OPENEYE_Name	(1~{S},9~{R},10~{R})-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol
SMILES	c1cc(cc2c1CC3C(C2(CCN3CC4(CC4)O)CC)(C)C)O
Canonical_SMILES	CC[C@]12CCN([C@@H](C2(C)C)Cc2c1cc(O)cc2)CC1(O)CC1
InChI	1/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3
InChI_3D	1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3/t17-,20+/m1/s1
AuxInfo	1/0/N:18,16,17,19,1,2,8,9,10,11,7,3,20,4,6,5,12,14,15,13,21,22,23/E:(2,3)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;;s10;s7;s5s10;s12s13;s8s9;s14;s14;;s13s18;s15;s11s12s20;s6;s15;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s23;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;2.0411,1.7728,0;6.7739,4.4424,0;6.6042,5.4279,0;4.0723,-.0006,0;4.5856,.8785,0;3.0619,1.7728,0;3.0724,.0093,0;3.5672,.8861,0;5.8334,4.7878,0;4.9083,2.0103,0;4.913,-.2325,0;3.0684,-2.7407,0;3.0698,-1.7407,0;4.9529,3.2755,0;4.0723,1.7632,0;.0167,-1.7556,0;5.0702,5.434,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;7.2739,4.4405,0;6.6854,3.9503,0;6.3563,5.8621,0;7.0748,5.5968,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;5.2326,.152,0;5.2975,-.5521,0;4.5934,-.617,0;3.5684,-2.7414,0;3.0676,-3.2407,0;2.5684,-2.74,0;3.5698,-1.7414,0;2.5698,-1.74,0;5.385,3.0239,0;4.5208,3.5271,0;.2672,-2.1883,0;4.5996,5.265,0;
Duplicates	ChEBI3171_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3171_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3171_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3171_p0.sdf