CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35633_p7 (11593)

Formula C₂₀H₂₄N₂O₃

MW 340.42

InChIKey AADVZSXPNRLYLV-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.7108

PSA 77.76

MR 100.666

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.68427

PM7_Total_Energy_ev -4037.64031

PM7_Electronic_Energy_ev -33797.68213

PM7_Dipole_Debye 20.66384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.727

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 337.91

PM7_COSMO_Volue_cubic_ang 399.79

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 7.727

PM7_Energy_Gap_ev 6.517

PM7_Global_Hardness_ev 3.2585

PM7_Global_Softness_ev 0.3068896731624981

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -0.814625

PM7_Electrophilicity_ev 3.0639085852386065

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

SMILES c1ccc2c(c1)c3c([nH]2)C4CC5C(C(CCC5C[NH+]4CC3)O)C(=O)[O-]

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

InChI 1/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/f/h22H

InChI_3D 1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/p+1/t11-,14-,16-,17-,18+/m0/s1

AuxInfo 1/1/N:1,2,3,4,11,12,10,14,13,15,18,5,6,19,7,16,20,17,8,9,21,22,25,23,24/E:(24,25)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;;s11;;s10;;s8s13;s9;s11s15;s13s17s18;s12s17;s7s8;s14s15s16;d9;s9;s20;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s25;s22;/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;-.2562,2.8543,0;5.2513,.0208,0;.8744,-.505,0;;2.616,1.5228,0;4.3756,-.4912,0;2.6229,-.4976,0;3.4916,1.0248,0;.8722,1.5167,0;1.748,.005,0;1.747,1.0164,0;.0015,1.0118,0;4.3495,2.5413,0;3.496,.0101,0;.0834,3.7949,0;-1.2405,2.6781,0;-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;4.6991,-.8724,0;4.0563,-.876,0;2.9454,-.8797,0;2.3025,-.8814,0;3.9261,.7774,0;1.1923,1.9008,0;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 ChEBI35633_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35633_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35633_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35633_p7.sdf

Formula	C₂₀H₂₄N₂O₃
MW	340.42
InChIKey	AADVZSXPNRLYLV-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.7108
PSA	77.76
MR	100.666
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.68427
PM7_Total_Energy_ev	-4037.64031
PM7_Electronic_Energy_ev	-33797.68213
PM7_Dipole_Debye	20.66384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.727
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	337.91
PM7_COSMO_Volue_cubic_ang	399.79
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	7.727
PM7_Energy_Gap_ev	6.517
PM7_Global_Hardness_ev	3.2585
PM7_Global_Softness_ev	0.3068896731624981
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-0.814625
PM7_Electrophilicity_ev	3.0639085852386065
OPENEYE_Name	(1~{S},13~{R},15~{R},18~{S},19~{R},20~{S})-18-hydroxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1~{H}-yohimban-13-ium-19-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC5C(C(CCC5C[NH+]4CC3)O)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1[N@@H+](C2)CCc2c1[nH]c1c2cccc1
InChI	1/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/f/h22H
InChI_3D	1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/p+1/t11-,14-,16-,17-,18+/m0/s1
AuxInfo	1/1/N:1,2,3,4,11,12,10,14,13,15,18,5,6,19,7,16,20,17,8,9,21,22,25,23,24/E:(24,25)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCNN+OO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;;s11;;s10;;s8s13;s9;s11s15;s13s17s18;s12s17;s7s8;s14s15s16;d9;s9;s20;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s25;s22;/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;-.2562,2.8543,0;5.2513,.0208,0;.8744,-.505,0;;2.616,1.5228,0;4.3756,-.4912,0;2.6229,-.4976,0;3.4916,1.0248,0;.8722,1.5167,0;1.748,.005,0;1.747,1.0164,0;.0015,1.0118,0;4.3495,2.5413,0;3.496,.0101,0;.0834,3.7949,0;-1.2405,2.6781,0;-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;4.6991,-.8724,0;4.0563,-.876,0;2.9454,-.8797,0;2.3025,-.8814,0;3.9261,.7774,0;1.1923,1.9008,0;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	ChEBI35633_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35633_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35633_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35633_p7.sdf