CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13631_p7 (11407)

Formula C₃₃H₄₁N₂O₉

MW 609.69

InChIKey ULBNWNUHGJLQHO-KXLBUNIANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.58

logP 4.3232

PSA 118.98

MR 166.485

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.80113

PM7_Total_Energy_ev -7628.97449

PM7_Electronic_Energy_ev -80254.95453

PM7_Dipole_Debye 10.508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.935

PM7_LUMO_Energy_ev -3.467

PM7_COSMO_Area_square_ang 584.61

PM7_COSMO_Volue_cubic_ang 720.41

PM7_Electron_Affinity_ev 3.467

PM7_Ionization_Energy_ev 10.935

PM7_Energy_Gap_ev 7.468

PM7_Global_Hardness_ev 3.734

PM7_Global_Softness_ev 0.2678093197643278

PM7_Chemical_Potential_ev -7.201

PM7_Electronigativity_ev 7.201

PM7_Back_Donation_Energy_ev -0.9335

PM7_Electrophilicity_ev 6.94354592929834

OPENEYE_Name methyl (1~{R},13~{R},15~{S},17~{R},18~{R},19~{S},20~{S})-7,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1~{H}-yohimban-13-ium-19-carboxylate

SMILES c1cc(cc2c1[nH]c3c2CC[NH+]4C3CC5C(C(C(CC5C4)OC(=O)c6cc(c(c(c6)OC)OC)OC)OC)C(=O)OC)OC

Canonical_SMILES COc1ccc2c(c1)c1CC[N@H+]3[C@@H](c1[nH]2)C[C@H]1[C@@H](C3)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C33H40N2O9/c1-38-19-7-8-23-22(14-19)20-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)21(18)15-24(35)29(20)34-23/h7-8,11-12,14,18,21,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/p+1/fC33H41N2O9/h35H/q+1

InChI_3D 1S/C33H40N2O9/c1-38-19-7-8-23-22(14-19)20-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)21(18)15-24(35)29(20)34-23/h7-8,11-12,14,18,21,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/p+1/t18-,21+,24-,27-,28+,31+/m1/s1

AuxInfo 1/1/N:28,29,30,31,33,32,2,1,17,20,4,5,19,3,18,21,7,25,10,8,24,6,9,22,11,12,26,23,14,13,27,15,16,34,35,36,37,38,39,40,41,44,43,42/E:(2,3)(11,12)(25,26)(39,40)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s6;s1d6;s2d3;s4;d5;d11s12;d8;s7;;s8;;;s17;;s14s18;s16;s18s23;s19s21s24;s19;s23s26;;;;;;;s9s14;s20s21s22;d15;d16;s10s28;s11s29;s12s30;s13s31;s15s26;s16s32;s27s33;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s35;/rC:5.2207,4.0461,0;6.0852,4.552,0;6.9636,3.0468,0;-1.0282,-2.8156,0;.6018,-3.41,0;6.0956,2.5436,0;-.0428,-2.6454,0;5.2363,1.0363,0;5.2245,3.0461,0;6.962,4.052,0;-1.3726,-3.76,0;.2574,-4.3544,0;-.7315,-4.5342,0;4.3617,1.536,0;.2998,-1.7059,0;-.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;7.8228,5.555,0;-2.9981,-3.1618,0;1.8864,-4.9429,0;-2.3159,-6.3513,0;-.5614,4.5593,0;-2.7069,.5352,0;4.3495,2.5413,0;3.496,.0101,0;1.2847,-1.5328,0;-1.2405,2.6781,0;7.8263,4.555,0;-2.358,-3.9302,0;.902,-5.1189,0;-1.331,-6.1783,0;-.3426,-.9395,0;.0834,3.7949,0;-1.722,.7085,0;4.7865,4.294,0;6.0824,5.052,0;7.397,2.7975,0;-1.3489,-2.4319,0;1.0941,-3.3227,0;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;7.3228,5.5533,0;8.3228,5.5567,0;7.8211,6.055,0;-2.6139,-2.8418,0;-3.3822,-3.4819,0;-3.3181,-2.7777,0;1.7984,-4.4507,0;1.9744,-5.4351,0;2.3786,-4.8549,0;-2.4025,-5.8589,0;-2.2294,-6.8438,0;-2.8084,-6.4379,0;-.1793,4.8817,0;-.9436,4.2369,0;-.8838,4.9414,0;-2.6202,.0428,0;-2.7935,1.0277,0;-3.1993,.4486,0;3.915,2.7887,0;3.0621,.2585,0;

Duplicates DB13631_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13631_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13631_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13631_p7.sdf

Formula	C₃₃H₄₁N₂O₉
MW	609.69
InChIKey	ULBNWNUHGJLQHO-KXLBUNIANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.58
logP	4.3232
PSA	118.98
MR	166.485
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.80113
PM7_Total_Energy_ev	-7628.97449
PM7_Electronic_Energy_ev	-80254.95453
PM7_Dipole_Debye	10.508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.935
PM7_LUMO_Energy_ev	-3.467
PM7_COSMO_Area_square_ang	584.61
PM7_COSMO_Volue_cubic_ang	720.41
PM7_Electron_Affinity_ev	3.467
PM7_Ionization_Energy_ev	10.935
PM7_Energy_Gap_ev	7.468
PM7_Global_Hardness_ev	3.734
PM7_Global_Softness_ev	0.2678093197643278
PM7_Chemical_Potential_ev	-7.201
PM7_Electronigativity_ev	7.201
PM7_Back_Donation_Energy_ev	-0.9335
PM7_Electrophilicity_ev	6.94354592929834
OPENEYE_Name	methyl (1~{R},13~{R},15~{S},17~{R},18~{R},19~{S},20~{S})-7,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1~{H}-yohimban-13-ium-19-carboxylate
SMILES	c1cc(cc2c1[nH]c3c2CC[NH+]4C3CC5C(C(C(CC5C4)OC(=O)c6cc(c(c(c6)OC)OC)OC)OC)C(=O)OC)OC
Canonical_SMILES	COc1ccc2c(c1)c1CC[N@H+]3[C@@H](c1[nH]2)C[C@H]1[C@@H](C3)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C33H40N2O9/c1-38-19-7-8-23-22(14-19)20-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)21(18)15-24(35)29(20)34-23/h7-8,11-12,14,18,21,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/p+1/fC33H41N2O9/h35H/q+1
InChI_3D	1S/C33H40N2O9/c1-38-19-7-8-23-22(14-19)20-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)21(18)15-24(35)29(20)34-23/h7-8,11-12,14,18,21,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/p+1/t18-,21+,24-,27-,28+,31+/m1/s1
AuxInfo	1/1/N:28,29,30,31,33,32,2,1,17,20,4,5,19,3,18,21,7,25,10,8,24,6,9,22,11,12,26,23,14,13,27,15,16,34,35,36,37,38,39,40,41,44,43,42/E:(2,3)(11,12)(25,26)(39,40)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s6;s1d6;s2d3;s4;d5;d11s12;d8;s7;;s8;;;s17;;s14s18;s16;s18s23;s19s21s24;s19;s23s26;;;;;;;s9s14;s20s21s22;d15;d16;s10s28;s11s29;s12s30;s13s31;s15s26;s16s32;s27s33;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s35;/rC:5.2207,4.0461,0;6.0852,4.552,0;6.9636,3.0468,0;-1.0282,-2.8156,0;.6018,-3.41,0;6.0956,2.5436,0;-.0428,-2.6454,0;5.2363,1.0363,0;5.2245,3.0461,0;6.962,4.052,0;-1.3726,-3.76,0;.2574,-4.3544,0;-.7315,-4.5342,0;4.3617,1.536,0;.2998,-1.7059,0;-.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;7.8228,5.555,0;-2.9981,-3.1618,0;1.8864,-4.9429,0;-2.3159,-6.3513,0;-.5614,4.5593,0;-2.7069,.5352,0;4.3495,2.5413,0;3.496,.0101,0;1.2847,-1.5328,0;-1.2405,2.6781,0;7.8263,4.555,0;-2.358,-3.9302,0;.902,-5.1189,0;-1.331,-6.1783,0;-.3426,-.9395,0;.0834,3.7949,0;-1.722,.7085,0;4.7865,4.294,0;6.0824,5.052,0;7.397,2.7975,0;-1.3489,-2.4319,0;1.0941,-3.3227,0;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;7.3228,5.5533,0;8.3228,5.5567,0;7.8211,6.055,0;-2.6139,-2.8418,0;-3.3822,-3.4819,0;-3.3181,-2.7777,0;1.7984,-4.4507,0;1.9744,-5.4351,0;2.3786,-4.8549,0;-2.4025,-5.8589,0;-2.2294,-6.8438,0;-2.8084,-6.4379,0;-.1793,4.8817,0;-.9436,4.2369,0;-.8838,4.9414,0;-2.6202,.0428,0;-2.7935,1.0277,0;-3.1993,.4486,0;3.915,2.7887,0;3.0621,.2585,0;
Duplicates	DB13631_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13631_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13631_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13631_p7.sdf