CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8603_p0 (3855)

Formula C₈H₁₇NO

MW 143.23

InChIKey BQSAUYXITCMAKS-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 3

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.2282

PSA 32.26

MR 46.3345

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.52166

PM7_Total_Energy_ev -1694.17541

PM7_Electronic_Energy_ev -9550.01842

PM7_Dipole_Debye 1.95758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev 2.599

PM7_COSMO_Area_square_ang 196.75

PM7_COSMO_Volue_cubic_ang 200.7

PM7_Electron_Affinity_ev -2.599

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 11.617

PM7_Global_Hardness_ev 5.8085

PM7_Global_Softness_ev 0.17216148747525178

PM7_Chemical_Potential_ev -3.2095

PM7_Electronigativity_ev 3.2095

PM7_Back_Donation_Energy_ev -1.452125

PM7_Electrophilicity_ev 0.8867082938796591

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

SMILES C1CC(NCC1O)CCC

Canonical_SMILES CCC[C@H]1CC[C@@H](CN1)O

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

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

AuxInfo 1/0/N:6,8,7,2,1,3,5,4,9,10/rA:27cCCCCCCCCNOHHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;2.9122,.4164,0;

Duplicates ChEBI8603_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8603_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8603_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8603_p0.sdf

Formula	C₈H₁₇NO
MW	143.23
InChIKey	BQSAUYXITCMAKS-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	3
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.2282
PSA	32.26
MR	46.3345
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.52166
PM7_Total_Energy_ev	-1694.17541
PM7_Electronic_Energy_ev	-9550.01842
PM7_Dipole_Debye	1.95758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	2.599
PM7_COSMO_Area_square_ang	196.75
PM7_COSMO_Volue_cubic_ang	200.7
PM7_Electron_Affinity_ev	-2.599
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	11.617
PM7_Global_Hardness_ev	5.8085
PM7_Global_Softness_ev	0.17216148747525178
PM7_Chemical_Potential_ev	-3.2095
PM7_Electronigativity_ev	3.2095
PM7_Back_Donation_Energy_ev	-1.452125
PM7_Electrophilicity_ev	0.8867082938796591
OPENEYE_Name	(3~{S},6~{S})-6-propylpiperidin-3-ol
SMILES	C1CC(NCC1O)CCC
Canonical_SMILES	CCC[C@H]1CC[C@@H](CN1)O
InChI	1/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3
InChI_3D	1S/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/t7-,8-/m0/s1
AuxInfo	1/0/N:6,8,7,2,1,3,5,4,9,10/rA:27cCCCCCCCCNOHHHHHHHHHHHHHHHHH/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;/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;0,2.5104,0;2.9122,.4164,0;
Duplicates	ChEBI8603_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8603_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8603_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8603_p0.sdf