CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI93_p7 (111)

Formula C₈H₁₈NO

MW 144.24

InChIKey CWMYODFAUAJKIV-BOZYBCHONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

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 1.02

logP 1.0036

PSA 24.67

MR 47.3915

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.63756

PM7_Total_Energy_ev -1701.28646

PM7_Electronic_Energy_ev -10007.69818

PM7_Dipole_Debye 6.12946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.881

PM7_LUMO_Energy_ev -3.776

PM7_COSMO_Area_square_ang 196.04

PM7_COSMO_Volue_cubic_ang 204.95

PM7_Electron_Affinity_ev 3.776

PM7_Ionization_Energy_ev 13.881

PM7_Energy_Gap_ev 10.105

PM7_Global_Hardness_ev 5.0525

PM7_Global_Softness_ev 0.1979218208807521

PM7_Chemical_Potential_ev -8.8285

PM7_Electronigativity_ev 8.8285

PM7_Back_Donation_Energy_ev -1.263125

PM7_Electrophilicity_ev 7.713252078179119

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

SMILES C1CC([NH+](C1)C)CC(C)O

Canonical_SMILES C[C@H](C[C@H]1CCC[N@@H+]1C)O

InChI 1/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3/p+1/fC8H18NO/h9H/q+1

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

AuxInfo 1/1/N:5,6,1,2,3,7,8,4,9,10/F:m/rA:28cCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/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;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.1918,4.1974,0;-.673,2.8406,0;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;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;1.7572,2.7169,0;2.6227,2.216,0;3.1236,3.0814,0;1.8259,4.3328,0;.835,1.9145,0;

Duplicates ChEBI93_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI93_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI93_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI93_p7.sdf

Formula	C₈H₁₈NO
MW	144.24
InChIKey	CWMYODFAUAJKIV-BOZYBCHONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
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	1.02
logP	1.0036
PSA	24.67
MR	47.3915
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.63756
PM7_Total_Energy_ev	-1701.28646
PM7_Electronic_Energy_ev	-10007.69818
PM7_Dipole_Debye	6.12946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.881
PM7_LUMO_Energy_ev	-3.776
PM7_COSMO_Area_square_ang	196.04
PM7_COSMO_Volue_cubic_ang	204.95
PM7_Electron_Affinity_ev	3.776
PM7_Ionization_Energy_ev	13.881
PM7_Energy_Gap_ev	10.105
PM7_Global_Hardness_ev	5.0525
PM7_Global_Softness_ev	0.1979218208807521
PM7_Chemical_Potential_ev	-8.8285
PM7_Electronigativity_ev	8.8285
PM7_Back_Donation_Energy_ev	-1.263125
PM7_Electrophilicity_ev	7.713252078179119
OPENEYE_Name	(2~{R})-1-[(1~{S},2~{R})-1-methylpyrrolidin-1-ium-2-yl]propan-2-ol
SMILES	C1CC([NH+](C1)C)CC(C)O
Canonical_SMILES	C[C@H](C[C@H]1CCC[N@@H+]1C)O
InChI	1/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3/p+1/fC8H18NO/h9H/q+1
InChI_3D	1S/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3/p+1/t7-,8-/m1/s1
AuxInfo	1/1/N:5,6,1,2,3,7,8,4,9,10/F:m/rA:28cCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/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;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.1918,4.1974,0;-.673,2.8406,0;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;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;1.7572,2.7169,0;2.6227,2.216,0;3.1236,3.0814,0;1.8259,4.3328,0;.835,1.9145,0;
Duplicates	ChEBI93_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI93_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI93_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI93_p7.sdf