CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8603_p7 (3856)

Formula C₈H₁₈NO

MW 144.24

InChIKey BQSAUYXITCMAKS-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 3

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.4424

PSA 36.84

MR 47.2972

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.69439

PM7_Total_Energy_ev -1701.37237

PM7_Electronic_Energy_ev -9844.18977

PM7_Dipole_Debye 2.37166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.567

PM7_LUMO_Energy_ev -3.836

PM7_COSMO_Area_square_ang 198.46

PM7_COSMO_Volue_cubic_ang 204.43

PM7_Electron_Affinity_ev 3.836

PM7_Ionization_Energy_ev 14.567

PM7_Energy_Gap_ev 10.731

PM7_Global_Hardness_ev 5.3655

PM7_Global_Softness_ev 0.18637592023110613

PM7_Chemical_Potential_ev -9.2015

PM7_Electronigativity_ev 9.2015

PM7_Back_Donation_Energy_ev -1.341375

PM7_Electrophilicity_ev 7.890001141552512

OPENEYE_Name (3~{S},6~{S})-6-propylpiperidin-1-ium-3-ol

SMILES C1CC([NH2+]CC1O)CCC

Canonical_SMILES CCC[C@H]1CC[C@@H](C[NH2+]1)O

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

InChI_3D 1S/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/p+1/t7-,8-/m0/s1

AuxInfo 1/1/N:6,8,7,2,1,3,5,4,9,10/F:m/rA:28cCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;;s5;s6s7;s3s5;s4;s1;s1;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-4.5592,.8443,0;-2.5903,1.1954,0;-3.5748,1.0198,0;0,2.0104,0;2.5912,.7997,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;-4.4714,.352,0;-4.647,1.3365,0;-5.0515,.7565,0;-2.5025,.7032,0;-2.6781,1.6877,0;-3.6626,1.5121,0;-3.487,.5276,0;-.3221,2.3928,0;2.9122,.4164,0;.3221,2.3928,0;

Duplicates ChEBI8603_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8603_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8603_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8603_p7.sdf

Formula	C₈H₁₈NO
MW	144.24
InChIKey	BQSAUYXITCMAKS-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	3
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.4424
PSA	36.84
MR	47.2972
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.69439
PM7_Total_Energy_ev	-1701.37237
PM7_Electronic_Energy_ev	-9844.18977
PM7_Dipole_Debye	2.37166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.567
PM7_LUMO_Energy_ev	-3.836
PM7_COSMO_Area_square_ang	198.46
PM7_COSMO_Volue_cubic_ang	204.43
PM7_Electron_Affinity_ev	3.836
PM7_Ionization_Energy_ev	14.567
PM7_Energy_Gap_ev	10.731
PM7_Global_Hardness_ev	5.3655
PM7_Global_Softness_ev	0.18637592023110613
PM7_Chemical_Potential_ev	-9.2015
PM7_Electronigativity_ev	9.2015
PM7_Back_Donation_Energy_ev	-1.341375
PM7_Electrophilicity_ev	7.890001141552512
OPENEYE_Name	(3~{S},6~{S})-6-propylpiperidin-1-ium-3-ol
SMILES	C1CC([NH2+]CC1O)CCC
Canonical_SMILES	CCC[C@H]1CC[C@@H](C[NH2+]1)O
InChI	1/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/p+1/fC8H18NO/h9H/q+1
InChI_3D	1S/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/p+1/t7-,8-/m0/s1
AuxInfo	1/1/N:6,8,7,2,1,3,5,4,9,10/F:m/rA:28cCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;;s5;s6s7;s3s5;s4;s1;s1;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-4.5592,.8443,0;-2.5903,1.1954,0;-3.5748,1.0198,0;0,2.0104,0;2.5912,.7997,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;-4.4714,.352,0;-4.647,1.3365,0;-5.0515,.7565,0;-2.5025,.7032,0;-2.6781,1.6877,0;-3.6626,1.5121,0;-3.487,.5276,0;-.3221,2.3928,0;2.9122,.4164,0;.3221,2.3928,0;
Duplicates	ChEBI8603_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8603_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8603_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8603_p7.sdf