CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI93_p0 (110)

Formula C₈H₁₇NO

MW 143.23

InChIKey CWMYODFAUAJKIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 0.7894

PSA 23.47

MR 46.4288

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.77287

PM7_Total_Energy_ev -1693.87888

PM7_Electronic_Energy_ev -9721.34372

PM7_Dipole_Debye 2.75852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev 2.976

PM7_COSMO_Area_square_ang 195.12

PM7_COSMO_Volue_cubic_ang 201.5

PM7_Electron_Affinity_ev -2.976

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 11.608

PM7_Global_Hardness_ev 5.804

PM7_Global_Softness_ev 0.17229496898690558

PM7_Chemical_Potential_ev -2.828

PM7_Electronigativity_ev 2.828

PM7_Back_Donation_Energy_ev -1.451

PM7_Electrophilicity_ev 0.6889717436250862

OPENEYE_Name (2~{R})-1-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]propan-2-ol

SMILES C1CC(N(C1)C)CC(C)O

Canonical_SMILES C[C@H](C[C@H]1CCCN1C)O

InChI 1/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3

InChI_3D 1S/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3/t7-,8-/m1/s1

AuxInfo 1/0/N:5,6,1,2,3,7,8,4,9,10/rA:27cCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;s4;s5s7;s3s4s6;s8;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.1918,4.1974,0;.4981,3.2926,0;2.1899,2.4664,0;2.6908,3.3319,0;.5008,1.5426,0;1.8253,3.8328,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.759,4.4479,0;3.4422,4.6301,0;3.6245,3.9469,0;.9981,3.2934,0;-.0019,3.2918,0;.4974,3.7926,0;1.7572,2.7169,0;2.6227,2.216,0;3.1236,3.0814,0;1.8259,4.3328,0;

Duplicates ChEBI93_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI93_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI93_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI93_p0.sdf

Formula	C₈H₁₇NO
MW	143.23
InChIKey	CWMYODFAUAJKIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	0.7894
PSA	23.47
MR	46.4288
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.77287
PM7_Total_Energy_ev	-1693.87888
PM7_Electronic_Energy_ev	-9721.34372
PM7_Dipole_Debye	2.75852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	2.976
PM7_COSMO_Area_square_ang	195.12
PM7_COSMO_Volue_cubic_ang	201.5
PM7_Electron_Affinity_ev	-2.976
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	11.608
PM7_Global_Hardness_ev	5.804
PM7_Global_Softness_ev	0.17229496898690558
PM7_Chemical_Potential_ev	-2.828
PM7_Electronigativity_ev	2.828
PM7_Back_Donation_Energy_ev	-1.451
PM7_Electrophilicity_ev	0.6889717436250862
OPENEYE_Name	(2~{R})-1-[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]propan-2-ol
SMILES	C1CC(N(C1)C)CC(C)O
Canonical_SMILES	C[C@H](C[C@H]1CCCN1C)O
InChI	1/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3
InChI_3D	1S/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3/t7-,8-/m1/s1
AuxInfo	1/0/N:5,6,1,2,3,7,8,4,9,10/rA:27cCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;s4;s5s7;s3s4s6;s8;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.1918,4.1974,0;.4981,3.2926,0;2.1899,2.4664,0;2.6908,3.3319,0;.5008,1.5426,0;1.8253,3.8328,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.759,4.4479,0;3.4422,4.6301,0;3.6245,3.9469,0;.9981,3.2934,0;-.0019,3.2918,0;.4974,3.7926,0;1.7572,2.7169,0;2.6227,2.216,0;3.1236,3.0814,0;1.8259,4.3328,0;
Duplicates	ChEBI93_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI93_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI93_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI93_p0.sdf