CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01089_p7 (1274)

Formula C₃₂H₃₉N₂O₈

MW 579.67

InChIKey CVBMAZKKCSYWQR-PWNKZTBUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.72

logP 4.3146

PSA 109.75

MR 159.993

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.90668

PM7_Total_Energy_ev -7184.10248

PM7_Electronic_Energy_ev -74854.15358

PM7_Dipole_Debye 12.04727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.939

PM7_LUMO_Energy_ev -3.498

PM7_COSMO_Area_square_ang 555.56

PM7_COSMO_Volue_cubic_ang 688.58

PM7_Electron_Affinity_ev 3.498

PM7_Ionization_Energy_ev 10.939

PM7_Energy_Gap_ev 7.441

PM7_Global_Hardness_ev 3.7205

PM7_Global_Softness_ev 0.268781077812122

PM7_Chemical_Potential_ev -7.2185

PM7_Electronigativity_ev 7.2185

PM7_Back_Donation_Energy_ev -0.930125

PM7_Electrophilicity_ev 7.002653171616718

OPENEYE_Name methyl (1~{R},13~{R},15~{S},17~{R},18~{R},19~{S},20~{S})-18-methoxy-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 c1ccc2c(c1)c3c([nH]2)C4CC5C(C(C(CC5C[NH+]4CC3)OC(=O)c6cc(c(c(c6)OC)OC)OC)OC)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1[C@@H](OC)[C@@H](C[C@H]2[C@@H]1C[C@H]1[N@@H+](C2)CCc2c1[nH]c1c2cccc1)OC(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/p+1/fC32H39N2O8/h34H/q+1

InChI_3D 1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/p+1/t18-,21+,23-,26-,27+,30+/m1/s1

AuxInfo 1/1/N:28,29,30,32,31,1,2,3,4,17,20,5,6,19,18,21,8,25,7,9,24,10,22,11,12,26,23,14,13,27,15,16,33,34,35,36,37,38,39,42,41,40/E:(1,2)(12,13)(24,25)(37,38)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;d4s7;s5;d6;d11s12;d9;s8;;s9;;;s17;;s14s18;s16;s18s23;s19s21s24;s19;s23s26;;;;;;s10s14;s20s21s22;d15;d16;s11s28;s12s29;s13s30;s15s26;s16s31;s27s32;s1;s2;s3;s4;s5;s6;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;s34;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;-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;-1.3726,-3.76,0;.2574,-4.3544,0;-.7315,-4.5342,0;4.3617,1.536,0;.2998,-1.7059,0;.2274,2.2811,0;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;-2.9981,-3.1618,0;1.8864,-4.9429,0;-2.3159,-6.3513,0;-.0778,3.986,0;-2.7069,.5352,0;4.3495,2.5413,0;3.496,.0101,0;1.2847,-1.5328,0;-.7569,2.1048,0;-2.358,-3.9302,0;.902,-5.1189,0;-1.331,-6.1783,0;-.3426,-.9395,0;.567,3.2216,0;-1.722,.7085,0;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;-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;-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;.3043,4.3084,0;-.46,3.6636,0;-.4002,4.3682,0;-2.7935,1.0277,0;-2.6202,.0428,0;-3.1993,.4486,0;3.915,2.7887,0;3.0621,.2585,0;

Duplicates DB01089_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01089_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01089_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01089_p7.sdf

Formula	C₃₂H₃₉N₂O₈
MW	579.67
InChIKey	CVBMAZKKCSYWQR-PWNKZTBUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.72
logP	4.3146
PSA	109.75
MR	159.993
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.90668
PM7_Total_Energy_ev	-7184.10248
PM7_Electronic_Energy_ev	-74854.15358
PM7_Dipole_Debye	12.04727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.939
PM7_LUMO_Energy_ev	-3.498
PM7_COSMO_Area_square_ang	555.56
PM7_COSMO_Volue_cubic_ang	688.58
PM7_Electron_Affinity_ev	3.498
PM7_Ionization_Energy_ev	10.939
PM7_Energy_Gap_ev	7.441
PM7_Global_Hardness_ev	3.7205
PM7_Global_Softness_ev	0.268781077812122
PM7_Chemical_Potential_ev	-7.2185
PM7_Electronigativity_ev	7.2185
PM7_Back_Donation_Energy_ev	-0.930125
PM7_Electrophilicity_ev	7.002653171616718
OPENEYE_Name	methyl (1~{R},13~{R},15~{S},17~{R},18~{R},19~{S},20~{S})-18-methoxy-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	c1ccc2c(c1)c3c([nH]2)C4CC5C(C(C(CC5C[NH+]4CC3)OC(=O)c6cc(c(c(c6)OC)OC)OC)OC)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1[C@@H](OC)[C@@H](C[C@H]2[C@@H]1C[C@H]1[N@@H+](C2)CCc2c1[nH]c1c2cccc1)OC(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/p+1/fC32H39N2O8/h34H/q+1
InChI_3D	1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/p+1/t18-,21+,23-,26-,27+,30+/m1/s1
AuxInfo	1/1/N:28,29,30,32,31,1,2,3,4,17,20,5,6,19,18,21,8,25,7,9,24,10,22,11,12,26,23,14,13,27,15,16,33,34,35,36,37,38,39,42,41,40/E:(1,2)(12,13)(24,25)(37,38)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;d4s7;s5;d6;d11s12;d9;s8;;s9;;;s17;;s14s18;s16;s18s23;s19s21s24;s19;s23s26;;;;;;s10s14;s20s21s22;d15;d16;s11s28;s12s29;s13s30;s15s26;s16s31;s27s32;s1;s2;s3;s4;s5;s6;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;s34;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;-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;-1.3726,-3.76,0;.2574,-4.3544,0;-.7315,-4.5342,0;4.3617,1.536,0;.2998,-1.7059,0;.2274,2.2811,0;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;-2.9981,-3.1618,0;1.8864,-4.9429,0;-2.3159,-6.3513,0;-.0778,3.986,0;-2.7069,.5352,0;4.3495,2.5413,0;3.496,.0101,0;1.2847,-1.5328,0;-.7569,2.1048,0;-2.358,-3.9302,0;.902,-5.1189,0;-1.331,-6.1783,0;-.3426,-.9395,0;.567,3.2216,0;-1.722,.7085,0;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;-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;-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;.3043,4.3084,0;-.46,3.6636,0;-.4002,4.3682,0;-2.7935,1.0277,0;-2.6202,.0428,0;-3.1993,.4486,0;3.915,2.7887,0;3.0621,.2585,0;
Duplicates	DB01089_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01089_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01089_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01089_p7.sdf