CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35631_p7 (11589)

Formula C₁₉H₂₅N₂

MW 281.42

InChIKey JUPDIHMJFPDGMY-UWUYRKNZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.4293

PSA 20.23

MR 92.9254

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.92649

PM7_Total_Energy_ev -3037.83344

PM7_Electronic_Energy_ev -25124.80907

PM7_Dipole_Debye 5.33859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.364

PM7_LUMO_Energy_ev -3.537

PM7_COSMO_Area_square_ang 310.51

PM7_COSMO_Volue_cubic_ang 359.53

PM7_Electron_Affinity_ev 3.537

PM7_Ionization_Energy_ev 11.364

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -7.4505

PM7_Electronigativity_ev 7.4505

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 7.092110674587965

OPENEYE_Name (1~{S},13~{R},15~{R},20~{S})-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1~{H}-yohimban-13-ium

SMILES c1ccc2c(c1)c3c([nH]2)C4CC5CCCCC5C[NH+]4CC3

Canonical_SMILES C1CC[C@@H]2[C@@H](C1)C[C@@H]1[N@@H+](C2)CCc2c1[nH]c1c2cccc1

InChI 1/C19H24N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-8,13-14,18,20H,1-2,5-6,9-12H2/p+1/fC19H25N2/h21H/q+1

InChI_3D 1S/C19H24N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-8,13-14,18,20H,1-2,5-6,9-12H2/p+1/t13-,14-,18-/m0/s1

AuxInfo 1/1/N:10,11,1,2,12,13,3,4,9,15,14,16,18,19,5,6,7,17,8,20,21/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;s10;s11;;s9;;s8s14;s12s14;s13s16s18;s7s8;s15s16s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;4.3617,1.536,0;5.2513,.0208,0;.0015,1.0118,0;;.8722,1.5167,0;.8744,-.505,0;2.616,1.5228,0;4.3756,-.4912,0;2.6229,-.4976,0;3.4916,1.0248,0;1.747,1.0164,0;1.748,.005,0;4.3495,2.5413,0;3.496,.0101,0;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;5.7427,.1134,0;5.4263,-.4476,0;-.4909,.9252,0;-.1699,1.4815,0;-.1713,-.4697,0;-.4923,.0873,0;.5498,1.8989,0;1.1923,1.9008,0;1.197,-.887,0;.5536,-.8885,0;2.2928,1.9043,0;2.9352,1.9076,0;4.6991,-.8724,0;4.0563,-.876,0;2.9454,-.8797,0;2.3025,-.8814,0;3.9261,.7774,0;2.1806,.7675,0;1.3143,.2537,0;3.915,2.7887,0;3.0621,.2585,0;

Duplicates ChEBI35631_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35631_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35631_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35631_p7.sdf

Formula	C₁₉H₂₅N₂
MW	281.42
InChIKey	JUPDIHMJFPDGMY-UWUYRKNZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.4293
PSA	20.23
MR	92.9254
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.92649
PM7_Total_Energy_ev	-3037.83344
PM7_Electronic_Energy_ev	-25124.80907
PM7_Dipole_Debye	5.33859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.364
PM7_LUMO_Energy_ev	-3.537
PM7_COSMO_Area_square_ang	310.51
PM7_COSMO_Volue_cubic_ang	359.53
PM7_Electron_Affinity_ev	3.537
PM7_Ionization_Energy_ev	11.364
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-7.4505
PM7_Electronigativity_ev	7.4505
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	7.092110674587965
OPENEYE_Name	(1~{S},13~{R},15~{R},20~{S})-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1~{H}-yohimban-13-ium
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC5CCCCC5C[NH+]4CC3
Canonical_SMILES	C1CC[C@@H]2[C@@H](C1)C[C@@H]1[N@@H+](C2)CCc2c1[nH]c1c2cccc1
InChI	1/C19H24N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-8,13-14,18,20H,1-2,5-6,9-12H2/p+1/fC19H25N2/h21H/q+1
InChI_3D	1S/C19H24N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-8,13-14,18,20H,1-2,5-6,9-12H2/p+1/t13-,14-,18-/m0/s1
AuxInfo	1/1/N:10,11,1,2,12,13,3,4,9,15,14,16,18,19,5,6,7,17,8,20,21/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;s10;s11;;s9;;s8s14;s12s14;s13s16s18;s7s8;s15s16s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;4.3617,1.536,0;5.2513,.0208,0;.0015,1.0118,0;;.8722,1.5167,0;.8744,-.505,0;2.616,1.5228,0;4.3756,-.4912,0;2.6229,-.4976,0;3.4916,1.0248,0;1.747,1.0164,0;1.748,.005,0;4.3495,2.5413,0;3.496,.0101,0;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;5.7427,.1134,0;5.4263,-.4476,0;-.4909,.9252,0;-.1699,1.4815,0;-.1713,-.4697,0;-.4923,.0873,0;.5498,1.8989,0;1.1923,1.9008,0;1.197,-.887,0;.5536,-.8885,0;2.2928,1.9043,0;2.9352,1.9076,0;4.6991,-.8724,0;4.0563,-.876,0;2.9454,-.8797,0;2.3025,-.8814,0;3.9261,.7774,0;2.1806,.7675,0;1.3143,.2537,0;3.915,2.7887,0;3.0621,.2585,0;
Duplicates	ChEBI35631_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35631_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35631_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35631_p7.sdf