CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189989_s0_p7 (104098)

Formula C₁₅H₃₀NO

MW 240.41

InChIKey NDGNYHJTNRNBRT-MGOPSVGHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 3.4867

PSA 24.67

MR 78.9265

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.75125

PM7_Total_Energy_ev -2724.03043

PM7_Electronic_Energy_ev -21353.23375

PM7_Dipole_Debye 5.93804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.076

PM7_LUMO_Energy_ev -3.325

PM7_COSMO_Area_square_ang 305.13

PM7_COSMO_Volue_cubic_ang 341.94

PM7_Electron_Affinity_ev 3.325

PM7_Ionization_Energy_ev 13.076

PM7_Energy_Gap_ev 9.751

PM7_Global_Hardness_ev 4.8755

PM7_Global_Softness_ev 0.20510716849553892

PM7_Chemical_Potential_ev -8.2005

PM7_Electronigativity_ev 8.2005

PM7_Back_Donation_Energy_ev -1.218875

PM7_Electrophilicity_ev 6.896543969849247

OPENEYE_Name 3-[(3~{R},4~{R},5~{S},8~{a}~{R})-3-butyl-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium-5-yl]propan-1-ol

SMILES C1CC2CCC([NH+]2C(C1)CCCO)CCCC

Canonical_SMILES CCCC[C@@H]1CC[C@@H]2[N@@H+]1[C@H](CCCO)CCC2

InChI 1/C15H29NO/c1-2-3-6-14-10-11-15-8-4-7-13(16(14)15)9-5-12-17/h13-15,17H,2-12H2,1H3/p+1/fC15H30NO/h16H/q+1

InChI_3D 1S/C15H29NO/c1-2-3-6-14-10-11-15-8-4-7-13(16(14)15)9-5-12-17/h13-15,17H,2-12H2,1H3/p+1/t13-,14+,15+/m0/s1

AuxInfo 1/1/N:9,12,13,1,14,11,4,2,10,5,3,15,7,8,6,16,17/F:m/rA:47cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2s3;s4;s5;;s7;s8;s9;s11s12;s10;s14;s6s7s8;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s16;/rC:;.868,.5079,0;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,-1.5037,0;2.6938,-1.3184,0;6.8073,-3.6935,0;-.2561,-2.8449,0;4.2093,-2.1935,0;5.9413,-3.1935,0;5.0753,-2.6935,0;-.8985,-3.6113,0;-1.5408,-4.3777,0;1.736,-1.0071,0;-2.1832,-5.1441,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;-.1701,-1.476,0;-.4925,-.9194,0;3.6573,-.169,0;3.6574,-.8382,0;1.3023,-.2487,0;1.1887,-1.8873,0;2.4904,-1.7752,0;6.5573,-4.1266,0;7.0574,-3.2605,0;7.2403,-3.9436,0;.1271,-3.1661,0;-.6393,-2.5237,0;3.9593,-2.6265,0;4.4593,-1.7605,0;6.1913,-2.7605,0;5.6913,-3.6265,0;4.8253,-3.1265,0;5.3253,-2.2605,0;-.5153,-3.9325,0;-1.2817,-3.2901,0;-1.1576,-4.6989,0;-1.924,-4.0565,0;-2.0119,-5.6139,0;2.1405,-.7132,0;

Duplicates ChEBI189989_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189989_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189989_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189989_s0_p7.sdf

Formula	C₁₅H₃₀NO
MW	240.41
InChIKey	NDGNYHJTNRNBRT-MGOPSVGHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	3.4867
PSA	24.67
MR	78.9265
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.75125
PM7_Total_Energy_ev	-2724.03043
PM7_Electronic_Energy_ev	-21353.23375
PM7_Dipole_Debye	5.93804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.076
PM7_LUMO_Energy_ev	-3.325
PM7_COSMO_Area_square_ang	305.13
PM7_COSMO_Volue_cubic_ang	341.94
PM7_Electron_Affinity_ev	3.325
PM7_Ionization_Energy_ev	13.076
PM7_Energy_Gap_ev	9.751
PM7_Global_Hardness_ev	4.8755
PM7_Global_Softness_ev	0.20510716849553892
PM7_Chemical_Potential_ev	-8.2005
PM7_Electronigativity_ev	8.2005
PM7_Back_Donation_Energy_ev	-1.218875
PM7_Electrophilicity_ev	6.896543969849247
OPENEYE_Name	3-[(3~{R},4~{R},5~{S},8~{a}~{R})-3-butyl-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium-5-yl]propan-1-ol
SMILES	C1CC2CCC([NH+]2C(C1)CCCO)CCCC
Canonical_SMILES	CCCC[C@@H]1CC[C@@H]2[N@@H+]1[C@H](CCCO)CCC2
InChI	1/C15H29NO/c1-2-3-6-14-10-11-15-8-4-7-13(16(14)15)9-5-12-17/h13-15,17H,2-12H2,1H3/p+1/fC15H30NO/h16H/q+1
InChI_3D	1S/C15H29NO/c1-2-3-6-14-10-11-15-8-4-7-13(16(14)15)9-5-12-17/h13-15,17H,2-12H2,1H3/p+1/t13-,14+,15+/m0/s1
AuxInfo	1/1/N:9,12,13,1,14,11,4,2,10,5,3,15,7,8,6,16,17/F:m/rA:47cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2s3;s4;s5;;s7;s8;s9;s11s12;s10;s14;s6s7s8;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s16;/rC:;.868,.5079,0;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,-1.5037,0;2.6938,-1.3184,0;6.8073,-3.6935,0;-.2561,-2.8449,0;4.2093,-2.1935,0;5.9413,-3.1935,0;5.0753,-2.6935,0;-.8985,-3.6113,0;-1.5408,-4.3777,0;1.736,-1.0071,0;-2.1832,-5.1441,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;-.1701,-1.476,0;-.4925,-.9194,0;3.6573,-.169,0;3.6574,-.8382,0;1.3023,-.2487,0;1.1887,-1.8873,0;2.4904,-1.7752,0;6.5573,-4.1266,0;7.0574,-3.2605,0;7.2403,-3.9436,0;.1271,-3.1661,0;-.6393,-2.5237,0;3.9593,-2.6265,0;4.4593,-1.7605,0;6.1913,-2.7605,0;5.6913,-3.6265,0;4.8253,-3.1265,0;5.3253,-2.2605,0;-.5153,-3.9325,0;-1.2817,-3.2901,0;-1.1576,-4.6989,0;-1.924,-4.0565,0;-2.0119,-5.6139,0;2.1405,-.7132,0;
Duplicates	ChEBI189989_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189989_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189989_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189989_s0_p7.sdf