CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06333_p0 (5792)

Formula C₃₇H₇₂N₄O₅S

MW 685.06

InChIKey WUJVPODXELZABP-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 122

Rotat_Bonds 22

Unbranched_Chain 14

Chiral_Centers 11

ONatoms 9

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 3

XLogP3 0

XLogP 5.8

logP 8.4867

PSA 154.32

MR 194.892

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.52202

PM7_Total_Energy_ev -7916.93589

PM7_Electronic_Energy_ev -99323.48158

PM7_Dipole_Debye 5.98301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev 0.006

PM7_COSMO_Area_square_ang 684.59

PM7_COSMO_Volue_cubic_ang 918.22

PM7_Electron_Affinity_ev -0.006

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev -4.335

PM7_Electronigativity_ev 4.335

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 2.1645041465100205

OPENEYE_Name [(1~{R},4~{R})-4-[(3~{S},5~{R},7~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-1-isopropyl-pentyl] hydrogen sulfate

SMILES C1CC(C2(C1C3C(CC2)C4(CCC(CC4CC3O)NCCCNCCCCNCCCN)C)C)C(C)CCC(C(C)C)OS(=O)(=O)O

Canonical_SMILES NCCCNCCCCNCCCN[C@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@H](C(C)C)OS(=O)(=O)O)C)C)O)C

InChI 1/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/f/h43H

InChI_3D 1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1

AuxInfo 1/1/N:21,22,20,18,19,23,24,27,28,25,3,1,26,4,2,6,5,31,29,30,33,34,32,7,8,36,35,11,14,13,9,10,15,37,12,16,17,38,40,41,39,44,42,43,45,46,47/E:(1,2)(43,44,45)/F:21,22,20,18,19,23,24,27,28,25,3,1,26,4,2,6,5,31,29,30,33,34,32,7,8,36,35,11,14,13,9,10,15,37,12,16,17,38,40,41,39,44,45,42,43,46,47/E:(1,2)(44,45)/CRV:47.6/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;;;s1;s2;s7s8;s9s10;s3;s4s7;s8s12;s6s10s11;s5s9s13;s16;s17;;;;;s23;;s25;;;s23;s24;s27;s28;s27;s28;s13s20s25;s21s22;s26s36;s31;s14s32;s29s33;s30s34;;;s15;;s37;d42d43s45s46;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s38;s39;s40;s41;s44;s45;/rC:6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;.7483,6.78,0;.6282,5.3708,0;-5.5537,-5.169,0;-5.2136,-4.2286,0;3.4464,5.1306,0;2.8019,5.8952,0;-8.2031,-7.4008,0;-2.5643,-1.9968,0;-5.8939,-6.1093,0;-4.8734,-3.2883,0;-9.1875,-7.5764,0;-1.5798,-1.8212,0;-7.2186,-7.2253,0;-3.5487,-2.1723,0;4.0908,4.366,0;1.3928,6.0153,0;2.1574,6.6598,0;-10.172,-7.752,0;-.5953,-1.6456,0;-6.2341,-7.0497,0;-4.5332,-2.3479,0;3.0421,8.7134,0;4.3311,7.1842,0;4.0711,-1.643,0;4.4512,8.5933,0;2.922,7.3043,0;3.6866,7.9488,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;1.1306,7.1022,0;.366,6.4577,0;.426,7.1623,0;.3059,5.7532,0;.9504,4.9885,0;.2459,5.0486,0;-6.0239,-4.9989,0;-5.0836,-5.3391,0;-4.7434,-4.3987,0;-5.6837,-4.0585,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.1842,6.2175,0;-8.1153,-7.8931,0;-8.2908,-6.9086,0;-2.652,-1.5045,0;-2.4765,-2.489,0;-6.3641,-5.9392,0;-5.4238,-6.2794,0;-4.4032,-3.4584,0;-5.3436,-3.1182,0;-9.2753,-7.0842,0;-9.0997,-8.0686,0;-1.492,-2.3134,0;-1.6676,-1.329,0;-7.1308,-7.7175,0;-7.3064,-6.733,0;-3.6365,-1.6801,0;-3.4609,-2.6646,0;3.7085,4.0437,0;1.715,5.633,0;1.8351,7.0421,0;-10.4941,-7.3696,0;-10.3421,-8.2222,0;-.2732,-2.028,0;-5.912,-7.4321,0;-4.8553,-1.9655,0;4.5634,-1.7305,0;4.3633,9.0855,0;

Duplicates DB06333_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06333_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06333_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06333_p0.sdf

Formula	C₃₇H₇₂N₄O₅S
MW	685.06
InChIKey	WUJVPODXELZABP-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	122
Rotat_Bonds	22
Unbranched_Chain	14
Chiral_Centers	11
ONatoms	9
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	3
XLogP3	0
XLogP	5.8
logP	8.4867
PSA	154.32
MR	194.892
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.52202
PM7_Total_Energy_ev	-7916.93589
PM7_Electronic_Energy_ev	-99323.48158
PM7_Dipole_Debye	5.98301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	0.006
PM7_COSMO_Area_square_ang	684.59
PM7_COSMO_Volue_cubic_ang	918.22
PM7_Electron_Affinity_ev	-0.006
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	-4.335
PM7_Electronigativity_ev	4.335
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	2.1645041465100205
OPENEYE_Name	[(1~{R},4~{R})-4-[(3~{S},5~{R},7~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-1-isopropyl-pentyl] hydrogen sulfate
SMILES	C1CC(C2(C1C3C(CC2)C4(CCC(CC4CC3O)NCCCNCCCCNCCCN)C)C)C(C)CCC(C(C)C)OS(=O)(=O)O
Canonical_SMILES	NCCCNCCCCNCCCN[C@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@H](C(C)C)OS(=O)(=O)O)C)C)O)C
InChI	1/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/f/h43H
InChI_3D	1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1
AuxInfo	1/1/N:21,22,20,18,19,23,24,27,28,25,3,1,26,4,2,6,5,31,29,30,33,34,32,7,8,36,35,11,14,13,9,10,15,37,12,16,17,38,40,41,39,44,42,43,45,46,47/E:(1,2)(43,44,45)/F:21,22,20,18,19,23,24,27,28,25,3,1,26,4,2,6,5,31,29,30,33,34,32,7,8,36,35,11,14,13,9,10,15,37,12,16,17,38,40,41,39,44,45,42,43,46,47/E:(1,2)(44,45)/CRV:47.6/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;;;s1;s2;s7s8;s9s10;s3;s4s7;s8s12;s6s10s11;s5s9s13;s16;s17;;;;;s23;;s25;;;s23;s24;s27;s28;s27;s28;s13s20s25;s21s22;s26s36;s31;s14s32;s29s33;s30s34;;;s15;;s37;d42d43s45s46;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s38;s39;s40;s41;s44;s45;/rC:6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;.7483,6.78,0;.6282,5.3708,0;-5.5537,-5.169,0;-5.2136,-4.2286,0;3.4464,5.1306,0;2.8019,5.8952,0;-8.2031,-7.4008,0;-2.5643,-1.9968,0;-5.8939,-6.1093,0;-4.8734,-3.2883,0;-9.1875,-7.5764,0;-1.5798,-1.8212,0;-7.2186,-7.2253,0;-3.5487,-2.1723,0;4.0908,4.366,0;1.3928,6.0153,0;2.1574,6.6598,0;-10.172,-7.752,0;-.5953,-1.6456,0;-6.2341,-7.0497,0;-4.5332,-2.3479,0;3.0421,8.7134,0;4.3311,7.1842,0;4.0711,-1.643,0;4.4512,8.5933,0;2.922,7.3043,0;3.6866,7.9488,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;1.1306,7.1022,0;.366,6.4577,0;.426,7.1623,0;.3059,5.7532,0;.9504,4.9885,0;.2459,5.0486,0;-6.0239,-4.9989,0;-5.0836,-5.3391,0;-4.7434,-4.3987,0;-5.6837,-4.0585,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.1842,6.2175,0;-8.1153,-7.8931,0;-8.2908,-6.9086,0;-2.652,-1.5045,0;-2.4765,-2.489,0;-6.3641,-5.9392,0;-5.4238,-6.2794,0;-4.4032,-3.4584,0;-5.3436,-3.1182,0;-9.2753,-7.0842,0;-9.0997,-8.0686,0;-1.492,-2.3134,0;-1.6676,-1.329,0;-7.1308,-7.7175,0;-7.3064,-6.733,0;-3.6365,-1.6801,0;-3.4609,-2.6646,0;3.7085,4.0437,0;1.715,5.633,0;1.8351,7.0421,0;-10.4941,-7.3696,0;-10.3421,-8.2222,0;-.2732,-2.028,0;-5.912,-7.4321,0;-4.8553,-1.9655,0;4.5634,-1.7305,0;4.3633,9.0855,0;
Duplicates	DB06333_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06333_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06333_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06333_p0.sdf