CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01180_p7 (1381)

Formula C₃₅H₄₃N₂O₉

MW 635.73

InChIKey SZLZWPPUNLXJEA-STWBTHDONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 11

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 4.32

logP 4.7228

PSA 118.98

MR 176.195

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.75836

PM7_Total_Energy_ev -7901.3495

PM7_Electronic_Energy_ev -82121.1697

PM7_Dipole_Debye 14.42049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.605

PM7_LUMO_Energy_ev -3.458

PM7_COSMO_Area_square_ang 630.16

PM7_COSMO_Volue_cubic_ang 754.83

PM7_Electron_Affinity_ev 3.458

PM7_Ionization_Energy_ev 10.605

PM7_Energy_Gap_ev 7.147

PM7_Global_Hardness_ev 3.5735

PM7_Global_Softness_ev 0.2798376941374003

PM7_Chemical_Potential_ev -7.0315

PM7_Electronigativity_ev 7.0315

PM7_Back_Donation_Energy_ev -0.893375

PM7_Electrophilicity_ev 6.917866552399608

OPENEYE_Name methyl (1~{R},13~{S},15~{S},17~{R},18~{R},19~{S},20~{S})-6,18-dimethoxy-17-[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-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(=O)C=Cc6cc(c(c(c6)OC)OC)OC)OC)C(=O)OC)OC

Canonical_SMILES COc1ccc2c(c1)[nH]c1c2CC[N@@H+]2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC

InChI 1/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/p+1/fC35H43N2O9/h37H/q+1

InChI_3D 1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/p+1/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1

AuxInfo 1/1/N:30,31,32,33,35,34,15,2,1,16,19,22,3,4,21,5,20,23,7,27,10,6,8,26,9,24,11,12,28,17,25,14,13,29,18,36,37,38,39,40,41,42,43,46,45,44/E:(2,3)(13,14)(27,28)(41,42)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s6;s5d6;s2d5;s3;d4;d11s12;d8;s7;w15;s16;;s8;;;s19;;s14s20;s18;s20s25;s21s23s26;s21;s25s28;;;;;;;s9s14;s22s23s24;d17;d18;s10s30;s11s31;s12s32;s13s33;s17s28;s18s34;s29s35;s1;s2;s3;s4;s5;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s37;/rC:6.9636,3.0468,0;6.962,4.052,0;.9015,-5.1159,0;-.7285,-4.5215,0;5.2207,4.0461,0;6.0956,2.5436,0;.257,-4.3513,0;5.2363,1.0363,0;5.2245,3.0461,0;6.0852,4.552,0;.5572,-6.0603,0;-1.0728,-5.4659,0;-.4318,-6.2401,0;4.3617,1.536,0;.5995,-3.4118,0;-.0428,-2.6454,0;.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;5.2108,6.0471,0;2.1862,-6.6488,0;-2.4036,-6.5745,0;-.132,-7.946,0;-1.8853,3.4424,0;-2.7069,.5352,0;4.3495,2.5413,0;3.496,.0101,0;1.2847,-1.5328,0;.0834,3.7949,0;6.0796,5.552,0;1.2018,-6.8248,0;-2.0583,-5.6361,0;-.7743,-7.1796,0;-.3426,-.9395,0;-1.2405,2.6781,0;-1.722,.7085,0;7.397,2.7975,0;7.3941,4.3035,0;1.3939,-5.0286,0;-1.0491,-4.1379,0;4.7865,4.294,0;1.092,-3.3253,0;-.5353,-2.7319,0;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;2.0982,-6.1566,0;2.2742,-7.141,0;2.6784,-6.5608,0;-1.9344,-6.7472,0;-2.8728,-6.4019,0;-2.5763,-7.0438,0;-.5152,-8.2672,0;.2512,-7.6248,0;.1892,-8.3292,0;-1.5032,3.7648,0;-2.2077,3.8246,0;-2.2675,3.12,0;-2.7935,1.0277,0;-2.6202,.0428,0;-3.1993,.4486,0;3.915,2.7887,0;3.0621,.2585,0;

Duplicates DB01180_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01180_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01180_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01180_p7.sdf

Formula	C₃₅H₄₃N₂O₉
MW	635.73
InChIKey	SZLZWPPUNLXJEA-STWBTHDONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	11
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	4.32
logP	4.7228
PSA	118.98
MR	176.195
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.75836
PM7_Total_Energy_ev	-7901.3495
PM7_Electronic_Energy_ev	-82121.1697
PM7_Dipole_Debye	14.42049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.605
PM7_LUMO_Energy_ev	-3.458
PM7_COSMO_Area_square_ang	630.16
PM7_COSMO_Volue_cubic_ang	754.83
PM7_Electron_Affinity_ev	3.458
PM7_Ionization_Energy_ev	10.605
PM7_Energy_Gap_ev	7.147
PM7_Global_Hardness_ev	3.5735
PM7_Global_Softness_ev	0.2798376941374003
PM7_Chemical_Potential_ev	-7.0315
PM7_Electronigativity_ev	7.0315
PM7_Back_Donation_Energy_ev	-0.893375
PM7_Electrophilicity_ev	6.917866552399608
OPENEYE_Name	methyl (1~{R},13~{S},15~{S},17~{R},18~{R},19~{S},20~{S})-6,18-dimethoxy-17-[(~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-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(=O)C=Cc6cc(c(c(c6)OC)OC)OC)OC)C(=O)OC)OC
Canonical_SMILES	COc1ccc2c(c1)[nH]c1c2CC[N@@H+]2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
InChI	1/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/p+1/fC35H43N2O9/h37H/q+1
InChI_3D	1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/p+1/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1
AuxInfo	1/1/N:30,31,32,33,35,34,15,2,1,16,19,22,3,4,21,5,20,23,7,27,10,6,8,26,9,24,11,12,28,17,25,14,13,29,18,36,37,38,39,40,41,42,43,46,45,44/E:(2,3)(13,14)(27,28)(41,42)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s6;s5d6;s2d5;s3;d4;d11s12;d8;s7;w15;s16;;s8;;;s19;;s14s20;s18;s20s25;s21s23s26;s21;s25s28;;;;;;;s9s14;s22s23s24;d17;d18;s10s30;s11s31;s12s32;s13s33;s17s28;s18s34;s29s35;s1;s2;s3;s4;s5;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s37;/rC:6.9636,3.0468,0;6.962,4.052,0;.9015,-5.1159,0;-.7285,-4.5215,0;5.2207,4.0461,0;6.0956,2.5436,0;.257,-4.3513,0;5.2363,1.0363,0;5.2245,3.0461,0;6.0852,4.552,0;.5572,-6.0603,0;-1.0728,-5.4659,0;-.4318,-6.2401,0;4.3617,1.536,0;.5995,-3.4118,0;-.0428,-2.6454,0;.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;5.2108,6.0471,0;2.1862,-6.6488,0;-2.4036,-6.5745,0;-.132,-7.946,0;-1.8853,3.4424,0;-2.7069,.5352,0;4.3495,2.5413,0;3.496,.0101,0;1.2847,-1.5328,0;.0834,3.7949,0;6.0796,5.552,0;1.2018,-6.8248,0;-2.0583,-5.6361,0;-.7743,-7.1796,0;-.3426,-.9395,0;-1.2405,2.6781,0;-1.722,.7085,0;7.397,2.7975,0;7.3941,4.3035,0;1.3939,-5.0286,0;-1.0491,-4.1379,0;4.7865,4.294,0;1.092,-3.3253,0;-.5353,-2.7319,0;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;2.0982,-6.1566,0;2.2742,-7.141,0;2.6784,-6.5608,0;-1.9344,-6.7472,0;-2.8728,-6.4019,0;-2.5763,-7.0438,0;-.5152,-8.2672,0;.2512,-7.6248,0;.1892,-8.3292,0;-1.5032,3.7648,0;-2.2077,3.8246,0;-2.2675,3.12,0;-2.7935,1.0277,0;-2.6202,.0428,0;-3.1993,.4486,0;3.915,2.7887,0;3.0621,.2585,0;
Duplicates	DB01180_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01180_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01180_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01180_p7.sdf