CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36372_p0 (11800)

Formula C₂₀H₂₆N₂

MW 294.44

InChIKey IXXKGILOHWFLII-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 3

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 3.63

logP 4.1071

PSA 19.03

MR 98.4097

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.72009

PM7_Total_Energy_ev -3178.47167

PM7_Electronic_Energy_ev -27703.77793

PM7_Dipole_Debye 2.3123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.952

PM7_LUMO_Energy_ev 0.157

PM7_COSMO_Area_square_ang 316.88

PM7_COSMO_Volue_cubic_ang 387.17

PM7_Electron_Affinity_ev -0.157

PM7_Ionization_Energy_ev 7.952

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -3.8975

PM7_Electronigativity_ev 3.8975

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 1.873289708965347

OPENEYE_Name (1~{R},14~{R},15~{E},17~{R},18~{S})-15-ethylidene-17,18-dimethyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene

SMILES c1ccc2c(c1)c3c([nH]2)CCC4C(=CC)CN(C(C3)C4C)C

Canonical_SMILES C/C=C1/CN(C)[C@H]2[C@H]([C@H]1CCc1c(C2)c2c([nH]1)cccc2)C

InChI 1/C20H26N2/c1-4-14-12-22(3)20-11-17-16-7-5-6-8-18(16)21-19(17)10-9-15(14)13(20)2/h4-8,13,15,20-21H,9-12H2,1-3H3

InChI_3D 1S/C20H26N2/c1-4-14-12-22(3)20-11-17-16-7-5-6-8-18(16)21-19(17)10-9-15(14)13(20)2/h4-8,13,15,20-21H,9-12H2,1-3H3/b14-4-/t13-,15+,20+/m0/s1

AuxInfo 1/0/N:18,19,20,10,1,2,3,4,14,12,11,13,16,9,15,5,6,7,8,17,21,22/rA:48cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;s6;s8;s9;s12;s9s14;s15;s11s16;s10;s16;;s7s8;s13s17s20;s1;s2;s3;s4;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:-.878,-.5857,0;;-1.8223,-.1159,0;-.0662,1.0555,0;-1.89,.9315,0;-2.7236,1.5856,0;-1.0122,1.5171,0;-2.3561,2.5805,0;-5.7417,3.4726,0;-6.2417,4.3386,0;-3.6998,1.1491,0;-2.7971,3.5487,0;-6.273,2.5565,0;-3.7856,3.9229,0;-4.6794,3.4746,0;-4.159,2.5565,0;-4.6832,1.6457,0;-7.2417,4.3387,0;-3.3941,1.9124,0;-6.2398,.779,0;-1.2965,2.5383,0;-5.7417,1.6461,0;-.8464,-1.0847,0;.448,-.2219,0;-2.2386,-.3928,0;.3493,1.3336,0;-5.9917,4.7716,0;-3.398,.7505,0;-4.0201,.7651,0;-2.7478,4.0463,0;-2.3038,3.6305,0;-6.6552,2.2342,0;-6.6561,2.8778,0;-4.1126,4.3011,0;-3.4992,4.3328,0;-4.795,3.961,0;-3.7744,2.876,0;-4.7991,1.1593,0;-7.2417,3.8387,0;-7.2417,4.8387,0;-7.7417,4.3387,0;-3.072,2.2948,0;-3.7161,1.5299,0;-3.0116,1.5903,0;-5.8063,.5299,0;-6.6734,1.0281,0;-6.4889,.3455,0;-.9862,2.9304,0;

Duplicates ChEBI36372_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36372_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36372_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36372_p0.sdf

Formula	C₂₀H₂₆N₂
MW	294.44
InChIKey	IXXKGILOHWFLII-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	3
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	3.63
logP	4.1071
PSA	19.03
MR	98.4097
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.72009
PM7_Total_Energy_ev	-3178.47167
PM7_Electronic_Energy_ev	-27703.77793
PM7_Dipole_Debye	2.3123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.952
PM7_LUMO_Energy_ev	0.157
PM7_COSMO_Area_square_ang	316.88
PM7_COSMO_Volue_cubic_ang	387.17
PM7_Electron_Affinity_ev	-0.157
PM7_Ionization_Energy_ev	7.952
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-3.8975
PM7_Electronigativity_ev	3.8975
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	1.873289708965347
OPENEYE_Name	(1~{R},14~{R},15~{E},17~{R},18~{S})-15-ethylidene-17,18-dimethyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene
SMILES	c1ccc2c(c1)c3c([nH]2)CCC4C(=CC)CN(C(C3)C4C)C
Canonical_SMILES	C/C=C1/CN(C)[C@H]2[C@H]([C@H]1CCc1c(C2)c2c([nH]1)cccc2)C
InChI	1/C20H26N2/c1-4-14-12-22(3)20-11-17-16-7-5-6-8-18(16)21-19(17)10-9-15(14)13(20)2/h4-8,13,15,20-21H,9-12H2,1-3H3
InChI_3D	1S/C20H26N2/c1-4-14-12-22(3)20-11-17-16-7-5-6-8-18(16)21-19(17)10-9-15(14)13(20)2/h4-8,13,15,20-21H,9-12H2,1-3H3/b14-4-/t13-,15+,20+/m0/s1
AuxInfo	1/0/N:18,19,20,10,1,2,3,4,14,12,11,13,16,9,15,5,6,7,8,17,21,22/rA:48cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;s6;s8;s9;s12;s9s14;s15;s11s16;s10;s16;;s7s8;s13s17s20;s1;s2;s3;s4;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:-.878,-.5857,0;;-1.8223,-.1159,0;-.0662,1.0555,0;-1.89,.9315,0;-2.7236,1.5856,0;-1.0122,1.5171,0;-2.3561,2.5805,0;-5.7417,3.4726,0;-6.2417,4.3386,0;-3.6998,1.1491,0;-2.7971,3.5487,0;-6.273,2.5565,0;-3.7856,3.9229,0;-4.6794,3.4746,0;-4.159,2.5565,0;-4.6832,1.6457,0;-7.2417,4.3387,0;-3.3941,1.9124,0;-6.2398,.779,0;-1.2965,2.5383,0;-5.7417,1.6461,0;-.8464,-1.0847,0;.448,-.2219,0;-2.2386,-.3928,0;.3493,1.3336,0;-5.9917,4.7716,0;-3.398,.7505,0;-4.0201,.7651,0;-2.7478,4.0463,0;-2.3038,3.6305,0;-6.6552,2.2342,0;-6.6561,2.8778,0;-4.1126,4.3011,0;-3.4992,4.3328,0;-4.795,3.961,0;-3.7744,2.876,0;-4.7991,1.1593,0;-7.2417,3.8387,0;-7.2417,4.8387,0;-7.7417,4.3387,0;-3.072,2.2948,0;-3.7161,1.5299,0;-3.0116,1.5903,0;-5.8063,.5299,0;-6.6734,1.0281,0;-6.4889,.3455,0;-.9862,2.9304,0;
Duplicates	ChEBI36372_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36372_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36372_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36372_p0.sdf