CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32175_p7 (10094)

Formula C₃₅H₄₃N₂O₁₁

MW 667.73

InChIKey ZCDNRPPFBQDQHR-BMHHPXDLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 13

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.13

logP 4.8499

PSA 145.28

MR 177.773

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.44108

PM7_Total_Energy_ev -8492.39873

PM7_Electronic_Energy_ev -90907.54512

PM7_Dipole_Debye 15.8037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.03

PM7_LUMO_Energy_ev -3.498

PM7_COSMO_Area_square_ang 640.99

PM7_COSMO_Volue_cubic_ang 778.23

PM7_Electron_Affinity_ev 3.498

PM7_Ionization_Energy_ev 11.03

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -7.264

PM7_Electronigativity_ev 7.264

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 7.005535847052576

OPENEYE_Name methyl (1~{R},13~{S},15~{S},17~{R},18~{R},19~{S},20~{S})-17-(4-ethoxycarbonyloxy-3,5-dimethoxy-benzoyl)oxy-6,18-dimethoxy-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)c6cc(c(c(c6)OC)OC(=O)OCC)OC)OC)C(=O)OC)OC

Canonical_SMILES CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@@H]1C[C@@H]2C[N@@H+]3CCc4c([C@H]3C[C@@H]2[C@@H]([C@H]1OC)C(=O)OC)[nH]c1c4ccc(c1)OC

InChI 1/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/p+1/fC35H43N2O11/h37H/q+1

InChI_3D 1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/p+1/t19-,23+,25-,28-,29+,32+/m1/s1

AuxInfo 1/1/N:29,30,31,32,34,33,35,2,1,18,21,3,4,20,5,19,22,7,26,10,6,8,25,9,23,11,12,27,24,14,13,28,15,16,17,36,37,38,39,40,42,43,44,48,46,47,45,41/E:(3,4)(12,13)(26,27)(42,43)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s6;s5d6;s2d5;s3;d4;d11s12;d8;s7;;;s8;;;s18;;s14s19;s16;s19s24;s20s22s25;s20;s24s27;;;;;;;s29;s9s14;s21s22s23;d15;d16;d17;s13s17;s10s30;s11s31;s12s32;s15s27;s16s33;s17s35;s28s34;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s37;/rC:6.9636,3.0468,0;6.962,4.052,0;.6018,-3.41,0;-1.0282,-2.8156,0;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;.2574,-4.3544,0;-1.3726,-3.76,0;-.7315,-4.5342,0;4.3617,1.536,0;.2998,-1.7059,0;-.2562,2.8543,0;-2.059,-5.6467,0;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;-4.3714,-6.9323,0;5.2108,6.0471,0;1.8864,-4.9429,0;-2.9981,-3.1618,0;-1.8853,3.4424,0;-2.7069,.5352,0;-3.3865,-6.7593,0;4.3495,2.5413,0;3.496,.0101,0;1.2847,-1.5328,0;.0834,3.7949,0;-2.7013,-4.8803,0;-1.0741,-5.4736,0;6.0796,5.552,0;.902,-5.1189,0;-2.358,-3.9302,0;-.3426,-.9395,0;-1.2405,2.6781,0;-2.4016,-6.5862,0;-1.722,.7085,0;7.397,2.7975,0;7.3941,4.3035,0;1.0941,-3.3227,0;-1.3489,-2.4319,0;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;-4.2849,-7.4248,0;-4.4579,-6.4399,0;-4.8638,-7.0189,0;4.9632,5.6127,0;5.4584,6.4815,0;4.7764,6.2947,0;1.9744,-5.4351,0;1.7984,-4.4507,0;2.3786,-4.8549,0;-2.6139,-2.8418,0;-3.3822,-3.4819,0;-3.3181,-2.7777,0;-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;-3.473,-6.2668,0;-3.2999,-7.2517,0;3.915,2.7887,0;3.0621,.2585,0;

Duplicates ChEBI32175_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32175_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32175_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32175_p7.sdf

Formula	C₃₅H₄₃N₂O₁₁
MW	667.73
InChIKey	ZCDNRPPFBQDQHR-BMHHPXDLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	13
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.13
logP	4.8499
PSA	145.28
MR	177.773
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.44108
PM7_Total_Energy_ev	-8492.39873
PM7_Electronic_Energy_ev	-90907.54512
PM7_Dipole_Debye	15.8037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.03
PM7_LUMO_Energy_ev	-3.498
PM7_COSMO_Area_square_ang	640.99
PM7_COSMO_Volue_cubic_ang	778.23
PM7_Electron_Affinity_ev	3.498
PM7_Ionization_Energy_ev	11.03
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-7.264
PM7_Electronigativity_ev	7.264
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	7.005535847052576
OPENEYE_Name	methyl (1~{R},13~{S},15~{S},17~{R},18~{R},19~{S},20~{S})-17-(4-ethoxycarbonyloxy-3,5-dimethoxy-benzoyl)oxy-6,18-dimethoxy-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)c6cc(c(c(c6)OC)OC(=O)OCC)OC)OC)C(=O)OC)OC
Canonical_SMILES	CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@@H]1C[C@@H]2C[N@@H+]3CCc4c([C@H]3C[C@@H]2[C@@H]([C@H]1OC)C(=O)OC)[nH]c1c4ccc(c1)OC
InChI	1/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/p+1/fC35H43N2O11/h37H/q+1
InChI_3D	1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/p+1/t19-,23+,25-,28-,29+,32+/m1/s1
AuxInfo	1/1/N:29,30,31,32,34,33,35,2,1,18,21,3,4,20,5,19,22,7,26,10,6,8,25,9,23,11,12,27,24,14,13,28,15,16,17,36,37,38,39,40,42,43,44,48,46,47,45,41/E:(3,4)(12,13)(26,27)(42,43)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s6;s5d6;s2d5;s3;d4;d11s12;d8;s7;;;s8;;;s18;;s14s19;s16;s19s24;s20s22s25;s20;s24s27;;;;;;;s29;s9s14;s21s22s23;d15;d16;d17;s13s17;s10s30;s11s31;s12s32;s15s27;s16s33;s17s35;s28s34;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s37;/rC:6.9636,3.0468,0;6.962,4.052,0;.6018,-3.41,0;-1.0282,-2.8156,0;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;.2574,-4.3544,0;-1.3726,-3.76,0;-.7315,-4.5342,0;4.3617,1.536,0;.2998,-1.7059,0;-.2562,2.8543,0;-2.059,-5.6467,0;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;-4.3714,-6.9323,0;5.2108,6.0471,0;1.8864,-4.9429,0;-2.9981,-3.1618,0;-1.8853,3.4424,0;-2.7069,.5352,0;-3.3865,-6.7593,0;4.3495,2.5413,0;3.496,.0101,0;1.2847,-1.5328,0;.0834,3.7949,0;-2.7013,-4.8803,0;-1.0741,-5.4736,0;6.0796,5.552,0;.902,-5.1189,0;-2.358,-3.9302,0;-.3426,-.9395,0;-1.2405,2.6781,0;-2.4016,-6.5862,0;-1.722,.7085,0;7.397,2.7975,0;7.3941,4.3035,0;1.0941,-3.3227,0;-1.3489,-2.4319,0;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;-4.2849,-7.4248,0;-4.4579,-6.4399,0;-4.8638,-7.0189,0;4.9632,5.6127,0;5.4584,6.4815,0;4.7764,6.2947,0;1.9744,-5.4351,0;1.7984,-4.4507,0;2.3786,-4.8549,0;-2.6139,-2.8418,0;-3.3822,-3.4819,0;-3.3181,-2.7777,0;-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;-3.473,-6.2668,0;-3.2999,-7.2517,0;3.915,2.7887,0;3.0621,.2585,0;
Duplicates	ChEBI32175_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32175_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32175_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32175_p7.sdf