CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188227_p0 (102581)

Formula C₂₂H₄₃NO

MW 337.59

InChIKey RYVGWQDLAVSRHO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 16

Unbranched_Chain 16

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.64

logP 7.2562

PSA 43.09

MR 108.661

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.40647

PM7_Total_Energy_ev -3766.49519

PM7_Electronic_Energy_ev -30446.98696

PM7_Dipole_Debye 2.70223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.51

PM7_LUMO_Energy_ev 0.98

PM7_COSMO_Area_square_ang 456.42

PM7_COSMO_Volue_cubic_ang 498.37

PM7_Electron_Affinity_ev -0.98

PM7_Ionization_Energy_ev 9.51

PM7_Energy_Gap_ev 10.49

PM7_Global_Hardness_ev 5.245

PM7_Global_Softness_ev 0.19065776930409914

PM7_Chemical_Potential_ev -4.265

PM7_Electronigativity_ev 4.265

PM7_Back_Donation_Energy_ev -1.31125

PM7_Electrophilicity_ev 1.7340538608198284

OPENEYE_Name 16-amino-1-cyclohexyl-hexadecan-1-one

SMILES C(=O)(C1CCCCC1)CCCCCCCCCCCCCCCN

Canonical_SMILES NCCCCCCCCCCCCCCCC(=O)C1CCCCC1

InChI 1/C22H43NO/c23-20-16-11-9-7-5-3-1-2-4-6-8-10-15-19-22(24)21-17-13-12-14-18-21/h21H,1-20,23H2

InChI_3D 1S/C22H43NO/c23-20-16-11-9-7-5-3-1-2-4-6-8-10-15-19-22(24)21-17-13-12-14-18-21/h21H,1-20,23H2

AuxInfo 1/0/N:15,14,16,13,17,12,18,11,19,10,20,2,3,4,9,21,5,6,8,22,7,1,23,24/E:(13,14)(17,18)/rA:67nCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-1.1275,3.3488,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;-.4472,5.2295,0;-.107,6.1699,0;.2332,7.1102,0;.5733,8.0506,0;.9135,8.9909,0;1.2537,9.9313,0;1.5939,10.8717,0;1.934,11.812,0;2.2742,12.7524,0;2.6144,13.6928,0;2.9545,14.6331,0;3.2947,15.5735,0;3.6349,16.5139,0;3.9751,17.4542,0;4.3152,18.3946,0;-2.112,3.1732,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.2575,4.4592,0;-.3172,4.119,0;-.9174,5.3996,0;.023,5.0594,0;-.5772,6.3399,0;.3632,5.9998,0;-.237,7.2803,0;.7034,6.9401,0;.1032,8.2207,0;1.0435,7.8805,0;.4433,9.161,0;1.3837,8.8209,0;.7835,10.1014,0;1.7239,9.7612,0;1.1237,11.0418,0;2.064,10.7016,0;1.4638,11.9821,0;2.4042,11.6419,0;1.804,12.9225,0;2.7444,12.5823,0;2.1442,13.8628,0;3.0846,13.5227,0;2.4844,14.8032,0;3.4247,14.463,0;2.8245,15.7436,0;3.7649,15.4034,0;3.1647,16.6839,0;4.1051,16.3438,0;3.5049,17.6243,0;4.4452,17.2841,0;3.9931,18.777,0;4.8075,18.4824,0;

Duplicates ChEBI188227_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188227_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188227_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188227_p0.sdf

Formula	C₂₂H₄₃NO
MW	337.59
InChIKey	RYVGWQDLAVSRHO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	16
Unbranched_Chain	16
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.64
logP	7.2562
PSA	43.09
MR	108.661
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.40647
PM7_Total_Energy_ev	-3766.49519
PM7_Electronic_Energy_ev	-30446.98696
PM7_Dipole_Debye	2.70223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.51
PM7_LUMO_Energy_ev	0.98
PM7_COSMO_Area_square_ang	456.42
PM7_COSMO_Volue_cubic_ang	498.37
PM7_Electron_Affinity_ev	-0.98
PM7_Ionization_Energy_ev	9.51
PM7_Energy_Gap_ev	10.49
PM7_Global_Hardness_ev	5.245
PM7_Global_Softness_ev	0.19065776930409914
PM7_Chemical_Potential_ev	-4.265
PM7_Electronigativity_ev	4.265
PM7_Back_Donation_Energy_ev	-1.31125
PM7_Electrophilicity_ev	1.7340538608198284
OPENEYE_Name	16-amino-1-cyclohexyl-hexadecan-1-one
SMILES	C(=O)(C1CCCCC1)CCCCCCCCCCCCCCCN
Canonical_SMILES	NCCCCCCCCCCCCCCCC(=O)C1CCCCC1
InChI	1/C22H43NO/c23-20-16-11-9-7-5-3-1-2-4-6-8-10-15-19-22(24)21-17-13-12-14-18-21/h21H,1-20,23H2
InChI_3D	1S/C22H43NO/c23-20-16-11-9-7-5-3-1-2-4-6-8-10-15-19-22(24)21-17-13-12-14-18-21/h21H,1-20,23H2
AuxInfo	1/0/N:15,14,16,13,17,12,18,11,19,10,20,2,3,4,9,21,5,6,8,22,7,1,23,24/E:(13,14)(17,18)/rA:67nCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-1.1275,3.3488,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;-.4472,5.2295,0;-.107,6.1699,0;.2332,7.1102,0;.5733,8.0506,0;.9135,8.9909,0;1.2537,9.9313,0;1.5939,10.8717,0;1.934,11.812,0;2.2742,12.7524,0;2.6144,13.6928,0;2.9545,14.6331,0;3.2947,15.5735,0;3.6349,16.5139,0;3.9751,17.4542,0;4.3152,18.3946,0;-2.112,3.1732,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.2575,4.4592,0;-.3172,4.119,0;-.9174,5.3996,0;.023,5.0594,0;-.5772,6.3399,0;.3632,5.9998,0;-.237,7.2803,0;.7034,6.9401,0;.1032,8.2207,0;1.0435,7.8805,0;.4433,9.161,0;1.3837,8.8209,0;.7835,10.1014,0;1.7239,9.7612,0;1.1237,11.0418,0;2.064,10.7016,0;1.4638,11.9821,0;2.4042,11.6419,0;1.804,12.9225,0;2.7444,12.5823,0;2.1442,13.8628,0;3.0846,13.5227,0;2.4844,14.8032,0;3.4247,14.463,0;2.8245,15.7436,0;3.7649,15.4034,0;3.1647,16.6839,0;4.1051,16.3438,0;3.5049,17.6243,0;4.4452,17.2841,0;3.9931,18.777,0;4.8075,18.4824,0;
Duplicates	ChEBI188227_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188227_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188227_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188227_p0.sdf