CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38486_p0 (12351)

Formula C₁₉H₂₆N₂

MW 282.43

InChIKey YAAIPCQYJYPITK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 3.8527

PSA 15.27

MR 94.5037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.92835

PM7_Total_Energy_ev -3057.2333

PM7_Electronic_Energy_ev -27268.2314

PM7_Dipole_Debye 1.49026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.04

PM7_LUMO_Energy_ev 0.437

PM7_COSMO_Area_square_ang 290.93

PM7_COSMO_Volue_cubic_ang 363.57

PM7_Electron_Affinity_ev -0.437

PM7_Ionization_Energy_ev 8.04

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -3.8015

PM7_Electronigativity_ev 3.8015

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 1.70477789902088

OPENEYE_Name (1~{R},9~{R},12~{R},16~{R},19~{R})-12-ethyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6-triene

SMILES c1ccc2c(c1)C34CCN5C3C(CCC5)(CCC4N2)CC

Canonical_SMILES CC[C@@]12CCCN3[C@H]2[C@]2([C@@H](CC1)Nc1c2cccc1)CC3

InChI 1/C19H26N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3

InChI_3D 1S/C19H26N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t16-,17-,18-,19-/m1/s1

AuxInfo 1/0/N:18,19,1,2,7,3,4,8,9,10,11,12,13,5,6,14,15,17,16,20,21/rA:47cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s7;s11;s8;;s5s11s14s15;s9s10s15;;s17s18;s6s14;s12s13s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s20;/rC:-1.0042,-.1,0;;-1.4224,-1.0206,0;.586,-.8206,0;-.8314,-1.8352,0;.1728,-1.7353,0;-3.669,-4.3204,0;-.1877,-4.3353,0;-2.8021,-4.8268,0;-1.0622,-4.8302,0;-1.3184,-1.8372,0;-3.6639,-3.3108,0;-2.532,-1.827,0;-.1823,-3.3314,0;-1.9194,-3.3196,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-1.9387,-7.0752,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;-1.2955,.3064,0;.2065,.4554,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-3.8424,-4.7894,0;-4.161,-4.2311,0;.3053,-4.2517,0;-.0202,-4.8064,0;-2.4824,-5.2112,0;-3.1253,-5.2083,0;-.7438,-5.2157,0;-1.3862,-5.211,0;-1.36,-1.3389,0;-.826,-1.7502,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;.2729,-3.5382,0;-1.4873,-3.5711,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;1.0611,-2.7733,0;

Duplicates ChEBI38486_p0;ChEBI174012_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38486_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38486_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38486_p0.sdf

Formula	C₁₉H₂₆N₂
MW	282.43
InChIKey	YAAIPCQYJYPITK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	3.8527
PSA	15.27
MR	94.5037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.92835
PM7_Total_Energy_ev	-3057.2333
PM7_Electronic_Energy_ev	-27268.2314
PM7_Dipole_Debye	1.49026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.04
PM7_LUMO_Energy_ev	0.437
PM7_COSMO_Area_square_ang	290.93
PM7_COSMO_Volue_cubic_ang	363.57
PM7_Electron_Affinity_ev	-0.437
PM7_Ionization_Energy_ev	8.04
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-3.8015
PM7_Electronigativity_ev	3.8015
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	1.70477789902088
OPENEYE_Name	(1~{R},9~{R},12~{R},16~{R},19~{R})-12-ethyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6-triene
SMILES	c1ccc2c(c1)C34CCN5C3C(CCC5)(CCC4N2)CC
Canonical_SMILES	CC[C@@]12CCCN3[C@H]2[C@]2([C@@H](CC1)Nc1c2cccc1)CC3
InChI	1/C19H26N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3
InChI_3D	1S/C19H26N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t16-,17-,18-,19-/m1/s1
AuxInfo	1/0/N:18,19,1,2,7,3,4,8,9,10,11,12,13,5,6,14,15,17,16,20,21/rA:47cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s7;s11;s8;;s5s11s14s15;s9s10s15;;s17s18;s6s14;s12s13s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s20;/rC:-1.0042,-.1,0;;-1.4224,-1.0206,0;.586,-.8206,0;-.8314,-1.8352,0;.1728,-1.7353,0;-3.669,-4.3204,0;-.1877,-4.3353,0;-2.8021,-4.8268,0;-1.0622,-4.8302,0;-1.3184,-1.8372,0;-3.6639,-3.3108,0;-2.532,-1.827,0;-.1823,-3.3314,0;-1.9194,-3.3196,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-1.9387,-7.0752,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;-1.2955,.3064,0;.2065,.4554,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-3.8424,-4.7894,0;-4.161,-4.2311,0;.3053,-4.2517,0;-.0202,-4.8064,0;-2.4824,-5.2112,0;-3.1253,-5.2083,0;-.7438,-5.2157,0;-1.3862,-5.211,0;-1.36,-1.3389,0;-.826,-1.7502,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;.2729,-3.5382,0;-1.4873,-3.5711,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;1.0611,-2.7733,0;
Duplicates	ChEBI38486_p0;ChEBI174012_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38486_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38486_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38486_p0.sdf