CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32093_p7 (10030)

Formula C₃₃H₃₉N₂O₈

MW 591.68

InChIKey MMUMZMIKZXSFSD-LNMRGLRLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.5

logP 4.4112

PSA 120.75

MR 165.234

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.88906

PM7_Total_Energy_ev -7307.0669

PM7_Electronic_Energy_ev -73800.32623

PM7_Dipole_Debye 13.57133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.251

PM7_LUMO_Energy_ev -3.488

PM7_COSMO_Area_square_ang 590.19

PM7_COSMO_Volue_cubic_ang 700.53

PM7_Electron_Affinity_ev 3.488

PM7_Ionization_Energy_ev 10.251

PM7_Energy_Gap_ev 6.763

PM7_Global_Hardness_ev 3.3815

PM7_Global_Softness_ev 0.2957267484844004

PM7_Chemical_Potential_ev -6.8695

PM7_Electronigativity_ev 6.8695

PM7_Back_Donation_Energy_ev -0.845375

PM7_Electrophilicity_ev 6.977677103356498

OPENEYE_Name methyl (1~{R},13~{S},15~{S},17~{R},18~{R},19~{S},20~{S})-17-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]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)C=Cc6ccc(c(c6)OC)O)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/c1ccc(c(c1)OC)O

InChI 1/C33H38N2O8/c1-39-20-7-8-21-22-11-12-35-17-19-14-28(43-29(37)10-6-18-5-9-26(36)27(13-18)40-2)32(41-3)30(33(38)42-4)23(19)16-25(35)31(22)34-24(21)15-20/h5-10,13,15,19,23,25,28,30,32,34,36H,11-12,14,16-17H2,1-4H3/p+1/fC33H39N2O8/h35H/q+1

InChI_3D 1S/C33H38N2O8/c1-39-20-7-8-21-22-11-12-35-17-19-14-28(43-29(37)10-6-18-5-9-26(36)27(13-18)40-2)32(41-3)30(33(38)42-4)23(19)16-25(35)31(22)34-24(21)15-20/h5-10,13,15,19,23,25,28,30,32,34,36H,11-12,14,16-17H2,1-4H3/p+1/b10-6+/t19-,23+,25-,28-,30+,32+/m1/s1

AuxInfo 1/1/N:30,31,33,32,2,15,3,1,4,16,19,22,5,21,6,20,23,8,27,11,7,9,26,10,24,12,13,28,17,25,14,29,18,34,35,38,36,37,39,40,43,42,41/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2d5;s7;s6d7;s3d6;s4;s5d12;d9;s8;w15;s16;;s9;;;s19;;s14s20;s18;s20s25;s21s23s26;s21;s25s28;;;;;s10s14;s22s23s24;d17;d18;s12;s11s30;s13s31;s17s28;s18s32;s29s33;s1;s2;s3;s4;s5;s6;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;s38;s35;/rC:6.9636,3.0468,0;-4.2392,-4.0437,0;6.962,4.052,0;-4.5858,-4.9818,0;-2.6099,-4.6406,0;5.2207,4.0461,0;6.0956,2.5436,0;-3.2545,-3.8692,0;5.2363,1.0363,0;5.2245,3.0461,0;6.0852,4.552,0;-3.9413,-5.7531,0;-2.95,-5.5864,0;4.3617,1.536,0;-2.9119,-2.9297,0;-1.927,-2.7567,0;-1.5844,-1.8172,0;-.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;-2.6528,-7.2928,0;-1.8853,3.4424,0;-2.7069,.5352,0;4.3495,2.5413,0;3.496,.0101,0;-2.2267,-1.0508,0;.0834,3.7949,0;-4.288,-6.6911,0;6.0796,5.552,0;-2.3088,-6.3538,0;-.5995,-1.6441,0;-1.2405,2.6781,0;-1.722,.7085,0;7.397,2.7975,0;-4.5598,-3.6601,0;7.3941,4.3035,0;-5.0785,-5.0669,0;-2.1176,-4.5533,0;4.7865,4.294,0;-3.2331,-2.5465,0;-1.6058,-3.1399,0;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;-2.1833,-7.4647,0;-3.1222,-7.1208,0;-2.8247,-7.7623,0;-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;-4.7808,-6.7754,0;3.0621,.2585,0;

Duplicates ChEBI32093_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32093_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32093_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32093_p7.sdf

Formula	C₃₃H₃₉N₂O₈
MW	591.68
InChIKey	MMUMZMIKZXSFSD-LNMRGLRLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.5
logP	4.4112
PSA	120.75
MR	165.234
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.88906
PM7_Total_Energy_ev	-7307.0669
PM7_Electronic_Energy_ev	-73800.32623
PM7_Dipole_Debye	13.57133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.251
PM7_LUMO_Energy_ev	-3.488
PM7_COSMO_Area_square_ang	590.19
PM7_COSMO_Volue_cubic_ang	700.53
PM7_Electron_Affinity_ev	3.488
PM7_Ionization_Energy_ev	10.251
PM7_Energy_Gap_ev	6.763
PM7_Global_Hardness_ev	3.3815
PM7_Global_Softness_ev	0.2957267484844004
PM7_Chemical_Potential_ev	-6.8695
PM7_Electronigativity_ev	6.8695
PM7_Back_Donation_Energy_ev	-0.845375
PM7_Electrophilicity_ev	6.977677103356498
OPENEYE_Name	methyl (1~{R},13~{S},15~{S},17~{R},18~{R},19~{S},20~{S})-17-[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]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)C=Cc6ccc(c(c6)OC)O)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/c1ccc(c(c1)OC)O
InChI	1/C33H38N2O8/c1-39-20-7-8-21-22-11-12-35-17-19-14-28(43-29(37)10-6-18-5-9-26(36)27(13-18)40-2)32(41-3)30(33(38)42-4)23(19)16-25(35)31(22)34-24(21)15-20/h5-10,13,15,19,23,25,28,30,32,34,36H,11-12,14,16-17H2,1-4H3/p+1/fC33H39N2O8/h35H/q+1
InChI_3D	1S/C33H38N2O8/c1-39-20-7-8-21-22-11-12-35-17-19-14-28(43-29(37)10-6-18-5-9-26(36)27(13-18)40-2)32(41-3)30(33(38)42-4)23(19)16-25(35)31(22)34-24(21)15-20/h5-10,13,15,19,23,25,28,30,32,34,36H,11-12,14,16-17H2,1-4H3/p+1/b10-6+/t19-,23+,25-,28-,30+,32+/m1/s1
AuxInfo	1/1/N:30,31,33,32,2,15,3,1,4,16,19,22,5,21,6,20,23,8,27,11,7,9,26,10,24,12,13,28,17,25,14,29,18,34,35,38,36,37,39,40,43,42,41/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2d5;s7;s6d7;s3d6;s4;s5d12;d9;s8;w15;s16;;s9;;;s19;;s14s20;s18;s20s25;s21s23s26;s21;s25s28;;;;;s10s14;s22s23s24;d17;d18;s12;s11s30;s13s31;s17s28;s18s32;s29s33;s1;s2;s3;s4;s5;s6;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;s38;s35;/rC:6.9636,3.0468,0;-4.2392,-4.0437,0;6.962,4.052,0;-4.5858,-4.9818,0;-2.6099,-4.6406,0;5.2207,4.0461,0;6.0956,2.5436,0;-3.2545,-3.8692,0;5.2363,1.0363,0;5.2245,3.0461,0;6.0852,4.552,0;-3.9413,-5.7531,0;-2.95,-5.5864,0;4.3617,1.536,0;-2.9119,-2.9297,0;-1.927,-2.7567,0;-1.5844,-1.8172,0;-.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;-2.6528,-7.2928,0;-1.8853,3.4424,0;-2.7069,.5352,0;4.3495,2.5413,0;3.496,.0101,0;-2.2267,-1.0508,0;.0834,3.7949,0;-4.288,-6.6911,0;6.0796,5.552,0;-2.3088,-6.3538,0;-.5995,-1.6441,0;-1.2405,2.6781,0;-1.722,.7085,0;7.397,2.7975,0;-4.5598,-3.6601,0;7.3941,4.3035,0;-5.0785,-5.0669,0;-2.1176,-4.5533,0;4.7865,4.294,0;-3.2331,-2.5465,0;-1.6058,-3.1399,0;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;-2.1833,-7.4647,0;-3.1222,-7.1208,0;-2.8247,-7.7623,0;-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;-4.7808,-6.7754,0;3.0621,.2585,0;
Duplicates	ChEBI32093_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32093_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32093_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32093_p7.sdf