CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189236_p0 (103486)

Formula C₁₅H₂₉NO₂

MW 255.4

InChIKey GCCBITPXNLHRFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 3.5302

PSA 21.7

MR 75.057

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.19469

PM7_Total_Energy_ev -3011.70182

PM7_Electronic_Energy_ev -23702.37581

PM7_Dipole_Debye 1.67054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev 1.943

PM7_COSMO_Area_square_ang 304.74

PM7_COSMO_Volue_cubic_ang 351.49

PM7_Electron_Affinity_ev -1.943

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 10.94

PM7_Global_Hardness_ev 5.47

PM7_Global_Softness_ev 0.18281535648994515

PM7_Chemical_Potential_ev -3.527

PM7_Electronigativity_ev 3.527

PM7_Back_Donation_Energy_ev -1.3675

PM7_Electrophilicity_ev 1.1370867458866545

OPENEYE_Name 1,1-bis(cyclohexoxy)-~{N},~{N}-dimethyl-methanamine

SMILES C1CCC(CC1)OC(N(C)C)OC2CCCCC2

Canonical_SMILES CN(C(OC1CCCCC1)OC1CCCCC1)C

InChI 1/C15H29NO2/c1-16(2)15(17-13-9-5-3-6-10-13)18-14-11-7-4-8-12-14/h13-15H,3-12H2,1-2H3

InChI_3D 1S/C15H29NO2/c1-16(2)15(17-13-9-5-3-6-10-13)18-14-11-7-4-8-12-14/h13-15H,3-12H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(17,18)/rA:47nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;;;;s13s14s15;s11s15;s12s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;-5.5248,6.558,0;-.8675,.4975,0;.8675,.4975,0;-5.1818,5.6186,0;-4.8873,7.3284,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1912,5.448,0;-3.8967,7.1578,0;0,2.0104,0;-3.5436,6.2167,0;-1.1826,5.7423,0;-.0667,4.4177,0;-1.7718,4.1135,0;-1.007,4.7578,0;-1.1275,3.3488,0;-2.4161,4.8783,0;.321,-.3833,0;-.321,-.3833,0;-5.8481,6.9394,0;-5.9571,6.3067,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-5.6741,5.5308,0;-5.1803,5.1186,0;-4.7186,7.7991,0;-5.3217,7.5759,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.3613,4.9778,0;-3.7582,5.198,0;-3.405,7.2485,0;-3.8996,7.6578,0;.3221,2.3928,0;-3.1121,6.4692,0;-1.6748,5.6545,0;-.6904,5.8301,0;-1.2704,6.2345,0;.1034,4.8878,0;-.2367,3.9475,0;.4035,4.2476,0;-2.1542,3.7914,0;

Duplicates ChEBI189236_p0

mol2_Path /apps/Databases/PREP/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189236_p0.mol2

pdbqt_Path /apps/Databases/PREP/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189236_p0.pdbqt

sdf_Path /apps/Databases/PREP/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189236_p0.sdf

Formula	C₁₅H₂₉NO₂
MW	255.4
InChIKey	GCCBITPXNLHRFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	3.5302
PSA	21.7
MR	75.057
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.19469
PM7_Total_Energy_ev	-3011.70182
PM7_Electronic_Energy_ev	-23702.37581
PM7_Dipole_Debye	1.67054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	1.943
PM7_COSMO_Area_square_ang	304.74
PM7_COSMO_Volue_cubic_ang	351.49
PM7_Electron_Affinity_ev	-1.943
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	10.94
PM7_Global_Hardness_ev	5.47
PM7_Global_Softness_ev	0.18281535648994515
PM7_Chemical_Potential_ev	-3.527
PM7_Electronigativity_ev	3.527
PM7_Back_Donation_Energy_ev	-1.3675
PM7_Electrophilicity_ev	1.1370867458866545
OPENEYE_Name	1,1-bis(cyclohexoxy)-~{N},~{N}-dimethyl-methanamine
SMILES	C1CCC(CC1)OC(N(C)C)OC2CCCCC2
Canonical_SMILES	CN(C(OC1CCCCC1)OC1CCCCC1)C
InChI	1/C15H29NO2/c1-16(2)15(17-13-9-5-3-6-10-13)18-14-11-7-4-8-12-14/h13-15H,3-12H2,1-2H3
InChI_3D	1S/C15H29NO2/c1-16(2)15(17-13-9-5-3-6-10-13)18-14-11-7-4-8-12-14/h13-15H,3-12H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(17,18)/rA:47nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;;;;s13s14s15;s11s15;s12s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;-5.5248,6.558,0;-.8675,.4975,0;.8675,.4975,0;-5.1818,5.6186,0;-4.8873,7.3284,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1912,5.448,0;-3.8967,7.1578,0;0,2.0104,0;-3.5436,6.2167,0;-1.1826,5.7423,0;-.0667,4.4177,0;-1.7718,4.1135,0;-1.007,4.7578,0;-1.1275,3.3488,0;-2.4161,4.8783,0;.321,-.3833,0;-.321,-.3833,0;-5.8481,6.9394,0;-5.9571,6.3067,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-5.6741,5.5308,0;-5.1803,5.1186,0;-4.7186,7.7991,0;-5.3217,7.5759,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.3613,4.9778,0;-3.7582,5.198,0;-3.405,7.2485,0;-3.8996,7.6578,0;.3221,2.3928,0;-3.1121,6.4692,0;-1.6748,5.6545,0;-.6904,5.8301,0;-1.2704,6.2345,0;.1034,4.8878,0;-.2367,3.9475,0;.4035,4.2476,0;-2.1542,3.7914,0;
Duplicates	ChEBI189236_p0
mol2_Path	/apps/Databases/PREP/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189236_p0.mol2
pdbqt_Path	/apps/Databases/PREP/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189236_p0.pdbqt
sdf_Path	/apps/Databases/PREP/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189236_p0.sdf