CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35635_p7 (11595)

Formula C₁₉H₂₅N₂O

MW 297.42

InChIKey YZHQOLWNBFSHQZ-RJPFYEGGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.4001

PSA 40.46

MR 94.0872

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.56012

PM7_Total_Energy_ev -3333.03787

PM7_Electronic_Energy_ev -27239.66284

PM7_Dipole_Debye 4.70071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.421

PM7_LUMO_Energy_ev -3.63

PM7_COSMO_Area_square_ang 320.34

PM7_COSMO_Volue_cubic_ang 372.09

PM7_Electron_Affinity_ev 3.63

PM7_Ionization_Energy_ev 11.421

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -7.5255

PM7_Electronigativity_ev 7.5255

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 7.269047651135926

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

SMILES c1ccc2c(c1)c3c([nH]2)C4CC5CC(CCC5C[NH+]4CC3)O

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

InChI 1/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/p+1/fC19H25N2O/h21H/q+1

InChI_3D 1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/p+1/t12-,13-,14+,18-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,11,9,14,13,12,15,17,18,19,5,6,7,16,8,20,21,22/F:m/rA:47cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;;;s9;;s8s12;s10s15;s12s13s17;s11s13;s7s8;s14s15s16;s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;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;.8744,-.505,0;;2.616,1.5228,0;.8722,1.5167,0;4.3756,-.4912,0;2.6229,-.4976,0;3.4916,1.0248,0;1.748,.005,0;1.747,1.0164,0;.0015,1.0118,0;4.3495,2.5413,0;3.496,.0101,0;-1.722,.7085,0;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;1.197,-.887,0;.5536,-.8885,0;-.1713,-.4697,0;-.4923,.0873,0;2.2928,1.9043,0;2.9352,1.9076,0;.5498,1.8989,0;1.1923,1.9008,0;4.6991,-.8724,0;4.0563,-.876,0;2.9454,-.8797,0;2.3025,-.8814,0;3.9261,.7774,0;1.3143,.2537,0;2.1806,.7675,0;-.1699,1.4815,0;3.915,2.7887,0;-2.0433,1.0917,0;3.0621,.2585,0;

Duplicates ChEBI35635_p7;ChEBI35636_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35635_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35635_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35635_p7.sdf

Formula	C₁₉H₂₅N₂O
MW	297.42
InChIKey	YZHQOLWNBFSHQZ-RJPFYEGGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.4001
PSA	40.46
MR	94.0872
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.56012
PM7_Total_Energy_ev	-3333.03787
PM7_Electronic_Energy_ev	-27239.66284
PM7_Dipole_Debye	4.70071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.421
PM7_LUMO_Energy_ev	-3.63
PM7_COSMO_Area_square_ang	320.34
PM7_COSMO_Volue_cubic_ang	372.09
PM7_Electron_Affinity_ev	3.63
PM7_Ionization_Energy_ev	11.421
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-7.5255
PM7_Electronigativity_ev	7.5255
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	7.269047651135926
OPENEYE_Name	(1~{S},13~{R},15~{R},18~{R},20~{R})-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1~{H}-yohimban-13-ium-18-ol
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC5CC(CCC5C[NH+]4CC3)O
Canonical_SMILES	O[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[N@@H+](C2)CCc2c1[nH]c1c2cccc1
InChI	1/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/p+1/fC19H25N2O/h21H/q+1
InChI_3D	1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/p+1/t12-,13-,14+,18-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,11,9,14,13,12,15,17,18,19,5,6,7,16,8,20,21,22/F:m/rA:47cCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;s10;;;s9;;s8s12;s10s15;s12s13s17;s11s13;s7s8;s14s15s16;s19;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;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;.8744,-.505,0;;2.616,1.5228,0;.8722,1.5167,0;4.3756,-.4912,0;2.6229,-.4976,0;3.4916,1.0248,0;1.748,.005,0;1.747,1.0164,0;.0015,1.0118,0;4.3495,2.5413,0;3.496,.0101,0;-1.722,.7085,0;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;1.197,-.887,0;.5536,-.8885,0;-.1713,-.4697,0;-.4923,.0873,0;2.2928,1.9043,0;2.9352,1.9076,0;.5498,1.8989,0;1.1923,1.9008,0;4.6991,-.8724,0;4.0563,-.876,0;2.9454,-.8797,0;2.3025,-.8814,0;3.9261,.7774,0;1.3143,.2537,0;2.1806,.7675,0;-.1699,1.4815,0;3.915,2.7887,0;-2.0433,1.0917,0;3.0621,.2585,0;
Duplicates	ChEBI35635_p7;ChEBI35636_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35635_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35635_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35635_p7.sdf