CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3171_p7 (1069)

Formula C₂₀H₃₀NO₂

MW 316.46

InChIKey ZDXGFIXMPOUDFF-LANFWFEENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.3736

PSA 44.9

MR 98.3355

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.99239

PM7_Total_Energy_ev -3631.79414

PM7_Electronic_Energy_ev -32488.97448

PM7_Dipole_Debye 8.02014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.72

PM7_LUMO_Energy_ev -3.361

PM7_COSMO_Area_square_ang 328.4

PM7_COSMO_Volue_cubic_ang 415.71

PM7_Electron_Affinity_ev 3.361

PM7_Ionization_Energy_ev 11.72

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -7.5405

PM7_Electronigativity_ev 7.5405

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 6.802146219643498

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

SMILES c1cc(cc2c1CC3C(C2(CC[NH+]3CC4(CC4)O)CC)(C)C)O

Canonical_SMILES CC[C@]12CC[N@@H+]([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/p+1/fC20H30NO2/h21H/q+1

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/p+1/t17-,20+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;2.0411,1.7728,0;4.427,5.5514,0;3.6648,6.1988,0;4.0723,-.0006,0;4.5856,.8785,0;3.0619,1.7728,0;3.0724,.0093,0;3.5672,.8861,0;3.4839,5.2134,0;4.9083,2.0103,0;4.913,-.2325,0;3.0684,-2.7407,0;3.0698,-1.7407,0;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;2.4839,5.2197,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.8119,5.8707,0;4.6748,5.1171,0;3.1962,6.373,0;3.9176,6.6302,0;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;4.271,3.5724,0;3.2852,3.4042,0;.2672,-2.1883,0;2.2312,4.7883,0;4.5424,1.9334,0;

Duplicates ChEBI3171_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3171_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3171_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3171_p7.sdf

Formula	C₂₀H₃₀NO₂
MW	316.46
InChIKey	ZDXGFIXMPOUDFF-LANFWFEENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.3736
PSA	44.9
MR	98.3355
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.99239
PM7_Total_Energy_ev	-3631.79414
PM7_Electronic_Energy_ev	-32488.97448
PM7_Dipole_Debye	8.02014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.72
PM7_LUMO_Energy_ev	-3.361
PM7_COSMO_Area_square_ang	328.4
PM7_COSMO_Volue_cubic_ang	415.71
PM7_Electron_Affinity_ev	3.361
PM7_Ionization_Energy_ev	11.72
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-7.5405
PM7_Electronigativity_ev	7.5405
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	6.802146219643498
OPENEYE_Name	(1~{S},9~{R},10~{R})-1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol
SMILES	c1cc(cc2c1CC3C(C2(CC[NH+]3CC4(CC4)O)CC)(C)C)O
Canonical_SMILES	CC[C@]12CC[N@@H+]([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/p+1/fC20H30NO2/h21H/q+1
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/p+1/t17-,20+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;2.0411,1.7728,0;4.427,5.5514,0;3.6648,6.1988,0;4.0723,-.0006,0;4.5856,.8785,0;3.0619,1.7728,0;3.0724,.0093,0;3.5672,.8861,0;3.4839,5.2134,0;4.9083,2.0103,0;4.913,-.2325,0;3.0684,-2.7407,0;3.0698,-1.7407,0;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;2.4839,5.2197,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.8119,5.8707,0;4.6748,5.1171,0;3.1962,6.373,0;3.9176,6.6302,0;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;4.271,3.5724,0;3.2852,3.4042,0;.2672,-2.1883,0;2.2312,4.7883,0;4.5424,1.9334,0;
Duplicates	ChEBI3171_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3171_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3171_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3171_p7.sdf