CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11530_p7 (9265)

Formula C₂₄H₃₃N₂O₅

MW 429.54

InChIKey FPGCYQVKNKEGRQ-YOSMAWDLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.0868

PSA 74.22

MR 122.1

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.25846

PM7_Total_Energy_ev -5235.3216

PM7_Electronic_Energy_ev -49769.70116

PM7_Dipole_Debye 8.56036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.049

PM7_LUMO_Energy_ev -3.428

PM7_COSMO_Area_square_ang 426.56

PM7_COSMO_Volue_cubic_ang 522.4

PM7_Electron_Affinity_ev 3.428

PM7_Ionization_Energy_ev 11.049

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -7.2385

PM7_Electronigativity_ev 7.2385

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 6.87519777588243

OPENEYE_Name methyl (1~{R},13~{R},15~{S},17~{S},18~{R},19~{S},20~{S})-6,17,18-trimethoxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1~{H}-yohimban-13-ium-19-carboxylate

SMILES c1cc(cc2c1c3c([nH]2)C4CC5C(C(C(CC5C[NH+]4CC3)OC)OC)C(=O)OC)OC

Canonical_SMILES COC(=O)[C@H]1[C@H]2C[C@H]3[N@@H+](C[C@H]2C[C@@H]([C@@H]1OC)OC)CCc1c3[nH]c2c1ccc(c2)OC

InChI 1/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3/p+1/fC24H33N2O5/h26H/q+1

InChI_3D 1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3/p+1/t13-,17+,19-,20+,21+,23+/m1/s1

AuxInfo 1/1/N:21,23,24,22,2,1,10,13,12,3,11,14,18,7,4,5,17,6,15,19,16,8,20,9,25,26,27,28,30,31,29/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;d5;;s5;;;s10;;s8s11;s9;s11s16;s12s14s17;s12;s16s19;;;;;s6s8;s13s14s15;d9;s7s21;s9s22;s19s23;s20s24;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:6.9636,3.0468,0;6.962,4.052,0;5.2207,4.0461,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;6.0852,4.552,0;4.3617,1.536,0;-.2562,2.8543,0;5.2513,.0208,0;2.616,1.5228,0;.8744,-.505,0;4.3756,-.4912,0;2.6229,-.4976,0;3.4916,1.0248,0;.8722,1.5167,0;1.747,1.0164,0;1.748,.005,0;;.0015,1.0118,0;5.2108,6.0471,0;-1.8853,3.4424,0;-.9421,-2.5836,0;-2.7069,.5352,0;4.3495,2.5413,0;3.496,.0101,0;.0834,3.7949,0;6.0796,5.552,0;-1.2405,2.6781,0;-.5995,-1.6441,0;-1.722,.7085,0;7.397,2.7975,0;7.3941,4.3035,0;4.7865,4.294,0;5.7427,.1134,0;5.4263,-.4476,0;2.2928,1.9043,0;2.9352,1.9076,0;1.197,-.887,0;.5536,-.8885,0;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;2.1806,.7675,0;1.3143,.2537,0;-.4923,.0873,0;-.1699,1.4815,0;4.9632,5.6127,0;5.4584,6.4815,0;4.7764,6.2947,0;-1.5032,3.7648,0;-2.2077,3.8246,0;-2.2675,3.12,0;-1.4118,-2.4123,0;-.4723,-2.7549,0;-1.1134,-3.0533,0;-2.7935,1.0277,0;-2.6202,.0428,0;-3.1993,.4486,0;3.915,2.7887,0;3.0621,.2585,0;

Duplicates DB11530_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11530_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11530_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11530_p7.sdf

Formula	C₂₄H₃₃N₂O₅
MW	429.54
InChIKey	FPGCYQVKNKEGRQ-YOSMAWDLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.0868
PSA	74.22
MR	122.1
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.25846
PM7_Total_Energy_ev	-5235.3216
PM7_Electronic_Energy_ev	-49769.70116
PM7_Dipole_Debye	8.56036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.049
PM7_LUMO_Energy_ev	-3.428
PM7_COSMO_Area_square_ang	426.56
PM7_COSMO_Volue_cubic_ang	522.4
PM7_Electron_Affinity_ev	3.428
PM7_Ionization_Energy_ev	11.049
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-7.2385
PM7_Electronigativity_ev	7.2385
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	6.87519777588243
OPENEYE_Name	methyl (1~{R},13~{R},15~{S},17~{S},18~{R},19~{S},20~{S})-6,17,18-trimethoxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1~{H}-yohimban-13-ium-19-carboxylate
SMILES	c1cc(cc2c1c3c([nH]2)C4CC5C(C(C(CC5C[NH+]4CC3)OC)OC)C(=O)OC)OC
Canonical_SMILES	COC(=O)[C@H]1[C@H]2C[C@H]3[N@@H+](C[C@H]2C[C@@H]([C@@H]1OC)OC)CCc1c3[nH]c2c1ccc(c2)OC
InChI	1/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3/p+1/fC24H33N2O5/h26H/q+1
InChI_3D	1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3/p+1/t13-,17+,19-,20+,21+,23+/m1/s1
AuxInfo	1/1/N:21,23,24,22,2,1,10,13,12,3,11,14,18,7,4,5,17,6,15,19,16,8,20,9,25,26,27,28,30,31,29/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;d5;;s5;;;s10;;s8s11;s9;s11s16;s12s14s17;s12;s16s19;;;;;s6s8;s13s14s15;d9;s7s21;s9s22;s19s23;s20s24;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:6.9636,3.0468,0;6.962,4.052,0;5.2207,4.0461,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;6.0852,4.552,0;4.3617,1.536,0;-.2562,2.8543,0;5.2513,.0208,0;2.616,1.5228,0;.8744,-.505,0;4.3756,-.4912,0;2.6229,-.4976,0;3.4916,1.0248,0;.8722,1.5167,0;1.747,1.0164,0;1.748,.005,0;;.0015,1.0118,0;5.2108,6.0471,0;-1.8853,3.4424,0;-.9421,-2.5836,0;-2.7069,.5352,0;4.3495,2.5413,0;3.496,.0101,0;.0834,3.7949,0;6.0796,5.552,0;-1.2405,2.6781,0;-.5995,-1.6441,0;-1.722,.7085,0;7.397,2.7975,0;7.3941,4.3035,0;4.7865,4.294,0;5.7427,.1134,0;5.4263,-.4476,0;2.2928,1.9043,0;2.9352,1.9076,0;1.197,-.887,0;.5536,-.8885,0;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;2.1806,.7675,0;1.3143,.2537,0;-.4923,.0873,0;-.1699,1.4815,0;4.9632,5.6127,0;5.4584,6.4815,0;4.7764,6.2947,0;-1.5032,3.7648,0;-2.2077,3.8246,0;-2.2675,3.12,0;-1.4118,-2.4123,0;-.4723,-2.7549,0;-1.1134,-3.0533,0;-2.7935,1.0277,0;-2.6202,.0428,0;-3.1993,.4486,0;3.915,2.7887,0;3.0621,.2585,0;
Duplicates	DB11530_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11530_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11530_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11530_p7.sdf