CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12671_p7 (10451)

Formula C₂₉H₄₂NO₆

MW 500.65

InChIKey ZEZFKUBILQRZCK-WOUZABOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.46

logP 2.8427

PSA 74.26

MR 141.119

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.55123

PM7_Total_Energy_ev -6077.13439

PM7_Electronic_Energy_ev -57275.88829

PM7_Dipole_Debye 44.02942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.256

PM7_LUMO_Energy_ev -4.435

PM7_COSMO_Area_square_ang 555.04

PM7_COSMO_Volue_cubic_ang 656.69

PM7_Electron_Affinity_ev 4.435

PM7_Ionization_Energy_ev 10.256

PM7_Energy_Gap_ev 5.821

PM7_Global_Hardness_ev 2.9105

PM7_Global_Softness_ev 0.3435835767050335

PM7_Chemical_Potential_ev -7.3455

PM7_Electronigativity_ev 7.3455

PM7_Back_Donation_Energy_ev -0.727625

PM7_Electrophilicity_ev 9.269261338258032

OPENEYE_Name 2-[4-[(~{E})-3-[[(3~{R},4~{S},5~{S},6~{R})-5-methoxy-4-[(2~{R},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxo-prop-1-enyl]phenoxy]ethyl-dimethyl-ammonium

SMILES c1cc(ccc1C=CC(=O)OC2CCC3(CO3)C(C2OC)C4(C(O4)CC=C(C)C)C)OCC[NH+](C)C

Canonical_SMILES CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)/C=C/c1ccc(cc1)OCC[NH+](C)C

InChI 1/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/p+1/fC29H42NO6/h30H/q+1

InChI_3D 1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/p+1/b14-10+/t23-,24-,26-,27-,28+,29+/m1/s1

AuxInfo 1/1/N:21,22,23,24,25,26,9,1,2,7,3,4,27,8,12,13,28,29,14,10,5,6,16,18,11,17,15,20,19,30,31,36,34,32,35,33/E:(1,2)(4,5)(8,9)(11,12)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;d9;s8;;s12;;;s12;s15s16;;s13s14s15;s15s18;s10;s10;s20;;;;s9s18;;s28;s24s25s28;d11;s14s19;s18s20;s6s29;s11s16;s17s26;s1;s2;s3;s4;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:-2.3352,-5.3704,0;-3.4538,-4.0441,0;-3.1035,-6.0185,0;-4.2222,-4.6922,0;-2.5142,-4.3865,0;-4.0509,-5.6827,0;-1.7498,-3.7418,0;-1.9259,-2.7574,0;2.245,4.7446,0;2.0733,5.7298,0;-1.1615,-2.1127,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;1.5112,.8716,0;;.5056,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;2.8407,6.371,0;1.1343,6.0737,0;2.8541,3.1917,0;-3.3025,-9.1043,0;-4.1107,-10.2649,0;-1.3729,1.5582,0;1.4777,4.1034,0;-4.463,-8.2961,0;-4.6392,-7.3118,0;-4.2869,-9.2805,0;-.221,-2.4523,0;2.8852,-.4982,0;.207,2.5959,0;-4.8153,-6.3274,0;-1.3377,-1.1283,0;-.4336,1.2149,0;-1.8646,-5.5395,0;-3.5412,-3.5518,0;-3.014,-6.5104,0;-4.6919,-4.521,0;-1.2795,-3.9116,0;-2.3962,-2.5876,0;2.7145,4.5727,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;-.3831,.3213,0;.5928,1.3639,0;.3281,3.7844,0;3.1613,5.9874,0;2.52,6.7547,0;3.2243,6.6917,0;1.3063,6.5432,0;.9624,5.6042,0;.6648,6.2457,0;3.0245,2.7216,0;2.6837,3.6618,0;3.3242,3.3621,0;-3.3906,-8.6122,0;-3.2144,-9.5965,0;-2.8103,-9.0163,0;-3.6185,-10.1768,0;-4.6029,-10.3529,0;-4.0226,-10.757,0;-1.5445,1.0886,0;-1.2012,2.0278,0;-1.8425,1.7299,0;1.157,4.4871,0;1.7983,3.7197,0;-4.9552,-8.3842,0;-3.9708,-8.2081,0;-5.1314,-7.3999,0;-4.147,-7.2237,0;-4.7791,-9.3686,0;

Duplicates DB12671_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12671_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12671_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12671_p7.sdf

Formula	C₂₉H₄₂NO₆
MW	500.65
InChIKey	ZEZFKUBILQRZCK-WOUZABOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.46
logP	2.8427
PSA	74.26
MR	141.119
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.55123
PM7_Total_Energy_ev	-6077.13439
PM7_Electronic_Energy_ev	-57275.88829
PM7_Dipole_Debye	44.02942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.256
PM7_LUMO_Energy_ev	-4.435
PM7_COSMO_Area_square_ang	555.04
PM7_COSMO_Volue_cubic_ang	656.69
PM7_Electron_Affinity_ev	4.435
PM7_Ionization_Energy_ev	10.256
PM7_Energy_Gap_ev	5.821
PM7_Global_Hardness_ev	2.9105
PM7_Global_Softness_ev	0.3435835767050335
PM7_Chemical_Potential_ev	-7.3455
PM7_Electronigativity_ev	7.3455
PM7_Back_Donation_Energy_ev	-0.727625
PM7_Electrophilicity_ev	9.269261338258032
OPENEYE_Name	2-[4-[(~{E})-3-[[(3~{R},4~{S},5~{S},6~{R})-5-methoxy-4-[(2~{R},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-3-oxo-prop-1-enyl]phenoxy]ethyl-dimethyl-ammonium
SMILES	c1cc(ccc1C=CC(=O)OC2CCC3(CO3)C(C2OC)C4(C(O4)CC=C(C)C)C)OCC[NH+](C)C
Canonical_SMILES	CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)/C=C/c1ccc(cc1)OCC[NH+](C)C
InChI	1/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/p+1/fC29H42NO6/h30H/q+1
InChI_3D	1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/p+1/b14-10+/t23-,24-,26-,27-,28+,29+/m1/s1
AuxInfo	1/1/N:21,22,23,24,25,26,9,1,2,7,3,4,27,8,12,13,28,29,14,10,5,6,16,18,11,17,15,20,19,30,31,36,34,32,35,33/E:(1,2)(4,5)(8,9)(11,12)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;;d9;s8;;s12;;;s12;s15s16;;s13s14s15;s15s18;s10;s10;s20;;;;s9s18;;s28;s24s25s28;d11;s14s19;s18s20;s6s29;s11s16;s17s26;s1;s2;s3;s4;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:-2.3352,-5.3704,0;-3.4538,-4.0441,0;-3.1035,-6.0185,0;-4.2222,-4.6922,0;-2.5142,-4.3865,0;-4.0509,-5.6827,0;-1.7498,-3.7418,0;-1.9259,-2.7574,0;2.245,4.7446,0;2.0733,5.7298,0;-1.1615,-2.1127,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;1.5112,.8716,0;;.5056,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;2.8407,6.371,0;1.1343,6.0737,0;2.8541,3.1917,0;-3.3025,-9.1043,0;-4.1107,-10.2649,0;-1.3729,1.5582,0;1.4777,4.1034,0;-4.463,-8.2961,0;-4.6392,-7.3118,0;-4.2869,-9.2805,0;-.221,-2.4523,0;2.8852,-.4982,0;.207,2.5959,0;-4.8153,-6.3274,0;-1.3377,-1.1283,0;-.4336,1.2149,0;-1.8646,-5.5395,0;-3.5412,-3.5518,0;-3.014,-6.5104,0;-4.6919,-4.521,0;-1.2795,-3.9116,0;-2.3962,-2.5876,0;2.7145,4.5727,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;-.3831,.3213,0;.5928,1.3639,0;.3281,3.7844,0;3.1613,5.9874,0;2.52,6.7547,0;3.2243,6.6917,0;1.3063,6.5432,0;.9624,5.6042,0;.6648,6.2457,0;3.0245,2.7216,0;2.6837,3.6618,0;3.3242,3.3621,0;-3.3906,-8.6122,0;-3.2144,-9.5965,0;-2.8103,-9.0163,0;-3.6185,-10.1768,0;-4.6029,-10.3529,0;-4.0226,-10.757,0;-1.5445,1.0886,0;-1.2012,2.0278,0;-1.8425,1.7299,0;1.157,4.4871,0;1.7983,3.7197,0;-4.9552,-8.3842,0;-3.9708,-8.2081,0;-5.1314,-7.3999,0;-4.147,-7.2237,0;-4.7791,-9.3686,0;
Duplicates	DB12671_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12671_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12671_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12671_p7.sdf