CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13575_p0 (11336)

Formula C₃₉H₅₃N₃O₉

MW 707.86

InChIKey WFTSRDISOMSAQC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 109

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.53

logP 4.9242

PSA 110.16

MR 197.355

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.18942

PM7_Total_Energy_ev -8720.04419

PM7_Electronic_Energy_ev -106741.87556

PM7_Dipole_Debye 3.76589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.885

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 653.39

PM7_COSMO_Volue_cubic_ang 883.01

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 7.885

PM7_Energy_Gap_ev 7.131

PM7_Global_Hardness_ev 3.5655

PM7_Global_Softness_ev 0.28046557285093254

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -0.891375

PM7_Electrophilicity_ev 2.6164745828074603

OPENEYE_Name methyl (1~{R},13~{S},15~{S},17~{R},18~{R},19~{S},20~{S})-3-[2-(diethylamino)ethyl]-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-11,12,14,15,16,17,18,19,20,21-decahydro-1~{H}-yohimban-19-carboxylate

SMILES c1cc(cc2c1c3c(n2CCN(CC)CC)C4CC5C(C(C(CC5CN4CC3)OC(=O)c6cc(c(c(c6)OC)OC)OC)OC)C(=O)OC)OC

Canonical_SMILES CCN(CCn1c2cc(OC)ccc2c2c1[C@H]1C[C@H]3[C@@H](CN1CC2)C[C@H]([C@@H]([C@H]3C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC)CC

InChI 1/C39H53N3O9/c1-9-40(10-2)15-16-42-29-20-25(45-3)11-12-26(29)27-13-14-41-22-24-19-33(37(49-7)34(39(44)50-8)28(24)21-30(41)35(27)42)51-38(43)23-17-31(46-4)36(48-6)32(18-23)47-5/h11-12,17-18,20,24,28,30,33-34,37H,9-10,13-16,19,21-22H2,1-8H3

InChI_3D 1S/C39H53N3O9/c1-9-40(10-2)15-16-42-29-20-25(45-3)11-12-26(29)27-13-14-41-22-24-19-33(37(49-7)34(39(44)50-8)28(24)21-30(41)35(27)42)51-38(43)23-17-31(46-4)36(48-6)32(18-23)47-5/h11-12,17-18,20,24,28,30,33-34,37H,9-10,13-16,19,21-22H2,1-8H3/t24-,28+,30-,33-,34+,37+/m1/s1

AuxInfo 1/0/N:28,29,30,31,32,33,35,34,37,38,2,1,17,20,39,36,3,4,19,5,18,21,7,25,10,6,8,24,9,22,11,12,26,23,14,13,27,15,16,42,41,40,43,44,45,46,47,48,51,50,49/E:(1,2)(4,5)(9,10)(17,18)(31,32)(46,47)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s6;s5d6;s2d5;s3;d4;d11s12;d8;s7;;s8;;;s17;;s14s18;s16;s18s23;s19s21s24;s19;s23s26;;;;;;;;;;s28;s29;s36;s9s14s36;s20s21s22;s37s38s39;d15;d16;s10s30;s11s31;s12s32;s13s33;s15s26;s16s34;s27s35;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;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;/rC:6.9636,3.0468,0;6.962,4.052,0;-1.0282,-2.8156,0;.6018,-3.41,0;5.2207,4.0461,0;6.0956,2.5436,0;-.0428,-2.6454,0;5.2363,1.0363,0;5.2245,3.0461,0;6.0852,4.552,0;-1.3726,-3.76,0;.2574,-4.3544,0;-.7315,-4.5342,0;4.3617,1.536,0;.2998,-1.7059,0;.2274,2.281,0;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;-.2773,4.755,0;1.0791,6.3971,0;5.2108,6.0471,0;-2.9981,-3.1618,0;1.8864,-4.9429,0;-2.3159,-6.3513,0;-1.4017,2.8692,0;-2.7069,.5352,0;2.8288,3.4073,0;.2278,3.892,0;1.085,5.3971,0;1.9599,3.9022,0;4.3495,2.5413,0;3.496,.0101,0;1.0909,4.3971,0;1.2847,-1.5328,0;.567,3.2216,0;6.0796,5.552,0;-2.358,-3.9302,0;.902,-5.1189,0;-1.331,-6.1783,0;-.3426,-.9395,0;-.7569,2.1048,0;-1.722,.7085,0;7.397,2.7975,0;7.3941,4.3035,0;-1.3489,-2.4319,0;1.0941,-3.3227,0;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;-.7088,4.5025,0;.1543,5.0076,0;-.5298,5.1866,0;.5791,6.3941,0;1.5791,6.4,0;1.0761,6.897,0;4.9632,5.6127,0;5.4584,6.4815,0;4.7764,6.2947,0;-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;-1.0196,3.1916,0;-1.7241,3.2513,0;-1.7839,2.5468,0;-2.7935,1.0277,0;-2.6202,.0428,0;-3.1993,.4486,0;3.0763,3.8418,0;2.5814,2.9729,0;.4804,3.4605,0;-.2037,3.6394,0;1.585,5.4,0;.585,5.3941,0;1.7124,3.4677,0;2.2073,4.3367,0;

Duplicates DB13575_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13575_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13575_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13575_p0.sdf

Formula	C₃₉H₅₃N₃O₉
MW	707.86
InChIKey	WFTSRDISOMSAQC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	109
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.53
logP	4.9242
PSA	110.16
MR	197.355
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.18942
PM7_Total_Energy_ev	-8720.04419
PM7_Electronic_Energy_ev	-106741.87556
PM7_Dipole_Debye	3.76589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.885
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	653.39
PM7_COSMO_Volue_cubic_ang	883.01
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	7.885
PM7_Energy_Gap_ev	7.131
PM7_Global_Hardness_ev	3.5655
PM7_Global_Softness_ev	0.28046557285093254
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-0.891375
PM7_Electrophilicity_ev	2.6164745828074603
OPENEYE_Name	methyl (1~{R},13~{S},15~{S},17~{R},18~{R},19~{S},20~{S})-3-[2-(diethylamino)ethyl]-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-11,12,14,15,16,17,18,19,20,21-decahydro-1~{H}-yohimban-19-carboxylate
SMILES	c1cc(cc2c1c3c(n2CCN(CC)CC)C4CC5C(C(C(CC5CN4CC3)OC(=O)c6cc(c(c(c6)OC)OC)OC)OC)C(=O)OC)OC
Canonical_SMILES	CCN(CCn1c2cc(OC)ccc2c2c1[C@H]1C[C@H]3[C@@H](CN1CC2)C[C@H]([C@@H]([C@H]3C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC)CC
InChI	1/C39H53N3O9/c1-9-40(10-2)15-16-42-29-20-25(45-3)11-12-26(29)27-13-14-41-22-24-19-33(37(49-7)34(39(44)50-8)28(24)21-30(41)35(27)42)51-38(43)23-17-31(46-4)36(48-6)32(18-23)47-5/h11-12,17-18,20,24,28,30,33-34,37H,9-10,13-16,19,21-22H2,1-8H3
InChI_3D	1S/C39H53N3O9/c1-9-40(10-2)15-16-42-29-20-25(45-3)11-12-26(29)27-13-14-41-22-24-19-33(37(49-7)34(39(44)50-8)28(24)21-30(41)35(27)42)51-38(43)23-17-31(46-4)36(48-6)32(18-23)47-5/h11-12,17-18,20,24,28,30,33-34,37H,9-10,13-16,19,21-22H2,1-8H3/t24-,28+,30-,33-,34+,37+/m1/s1
AuxInfo	1/0/N:28,29,30,31,32,33,35,34,37,38,2,1,17,20,39,36,3,4,19,5,18,21,7,25,10,6,8,24,9,22,11,12,26,23,14,13,27,15,16,42,41,40,43,44,45,46,47,48,51,50,49/E:(1,2)(4,5)(9,10)(17,18)(31,32)(46,47)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s6;s5d6;s2d5;s3;d4;d11s12;d8;s7;;s8;;;s17;;s14s18;s16;s18s23;s19s21s24;s19;s23s26;;;;;;;;;;s28;s29;s36;s9s14s36;s20s21s22;s37s38s39;d15;d16;s10s30;s11s31;s12s32;s13s33;s15s26;s16s34;s27s35;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;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;/rC:6.9636,3.0468,0;6.962,4.052,0;-1.0282,-2.8156,0;.6018,-3.41,0;5.2207,4.0461,0;6.0956,2.5436,0;-.0428,-2.6454,0;5.2363,1.0363,0;5.2245,3.0461,0;6.0852,4.552,0;-1.3726,-3.76,0;.2574,-4.3544,0;-.7315,-4.5342,0;4.3617,1.536,0;.2998,-1.7059,0;.2274,2.281,0;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;-.2773,4.755,0;1.0791,6.3971,0;5.2108,6.0471,0;-2.9981,-3.1618,0;1.8864,-4.9429,0;-2.3159,-6.3513,0;-1.4017,2.8692,0;-2.7069,.5352,0;2.8288,3.4073,0;.2278,3.892,0;1.085,5.3971,0;1.9599,3.9022,0;4.3495,2.5413,0;3.496,.0101,0;1.0909,4.3971,0;1.2847,-1.5328,0;.567,3.2216,0;6.0796,5.552,0;-2.358,-3.9302,0;.902,-5.1189,0;-1.331,-6.1783,0;-.3426,-.9395,0;-.7569,2.1048,0;-1.722,.7085,0;7.397,2.7975,0;7.3941,4.3035,0;-1.3489,-2.4319,0;1.0941,-3.3227,0;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;-.7088,4.5025,0;.1543,5.0076,0;-.5298,5.1866,0;.5791,6.3941,0;1.5791,6.4,0;1.0761,6.897,0;4.9632,5.6127,0;5.4584,6.4815,0;4.7764,6.2947,0;-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;-1.0196,3.1916,0;-1.7241,3.2513,0;-1.7839,2.5468,0;-2.7935,1.0277,0;-2.6202,.0428,0;-3.1993,.4486,0;3.0763,3.8418,0;2.5814,2.9729,0;.4804,3.4605,0;-.2037,3.6394,0;1.585,5.4,0;.585,5.3941,0;1.7124,3.4677,0;2.2073,4.3367,0;
Duplicates	DB13575_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13575_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13575_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13575_p0.sdf