CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06461_s0_p0 (5863)

Formula C₃₄H₆₅N₃O₅S

MW 627.96

InChIKey UIRKNQLZZXALBI-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 111

Rotat_Bonds 18

Unbranched_Chain 10

Chiral_Centers 11

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.69

logP 8.1161

PSA 142.29

MR 177.669

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.17675

PM7_Total_Energy_ev -7267.30911

PM7_Electronic_Energy_ev -88430.5834

PM7_Dipole_Debye 2.98422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 615.68

PM7_COSMO_Volue_cubic_ang 829.8

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -4.3115

PM7_Electronigativity_ev 4.3115

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 2.1602594131319

OPENEYE_Name [(1~{R},4~{R})-4-[(3~{R},5~{S},7~{S},8~{S},9~{S},10~{S},13~{R},14~{R},17~{R})-3-[3-(4-aminobutylamino)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)NCCCNCCCCN)C)C)C(C)CCC(C(C)C)OS(=O)(=O)O

Canonical_SMILES NCCCCNCCCN[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/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/f/h39H

InChI_3D 1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t24-,25+,26-,27-,28-,29+,30+,31-,32-,33+,34-/m1/s1

AuxInfo 1/1/N:21,22,20,18,19,23,24,27,25,3,1,26,4,2,6,5,28,29,31,30,7,8,33,32,11,14,13,9,10,15,34,12,16,17,35,37,36,40,38,39,41,42,43/E:(1,2)(39,40,41)/F:21,22,20,18,19,23,24,27,25,3,1,26,4,2,6,5,28,29,31,30,7,8,33,32,11,14,13,9,10,15,34,12,16,17,35,37,36,40,41,38,39,42,43/E:(1,2)(40,41)/CRV:43.6/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;;;s1;s2;s7s8;s9s10;s3;s4s7;s8s12;s6s10s11;s5s9s13;s16;s17;;;;;s23;;s25;;s23;s24;s27;s27;s13s20s25;s21s22;s26s33;s28;s14s30;s29s31;;;s15;;s34;d38d39s41s42;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;s33;s34;s35;s35;s36;s37;s40;s41;/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;-2.5643,-1.9968,0;-5.8939,-6.1093,0;-4.8734,-3.2883,0;-1.5798,-1.8212,0;-3.5487,-2.1723,0;4.0908,4.366,0;1.3928,6.0153,0;2.1574,6.6598,0;-6.2341,-7.0497,0;-.5953,-1.6456,0;-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;-5.0836,-5.3391,0;-6.0239,-4.9989,0;-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;-2.652,-1.5045,0;-2.4765,-2.489,0;-5.4238,-6.2794,0;-6.3641,-5.9392,0;-4.4032,-3.4584,0;-5.3436,-3.1182,0;-1.492,-2.3134,0;-1.6676,-1.329,0;-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;-5.912,-7.4321,0;-6.7264,-7.1375,0;-.2732,-2.028,0;-4.8553,-1.9655,0;4.5634,-1.7305,0;4.3633,9.0855,0;

Duplicates DB06461_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06461_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06461_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06461_s0_p0.sdf

Formula	C₃₄H₆₅N₃O₅S
MW	627.96
InChIKey	UIRKNQLZZXALBI-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	111
Rotat_Bonds	18
Unbranched_Chain	10
Chiral_Centers	11
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.69
logP	8.1161
PSA	142.29
MR	177.669
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.17675
PM7_Total_Energy_ev	-7267.30911
PM7_Electronic_Energy_ev	-88430.5834
PM7_Dipole_Debye	2.98422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	615.68
PM7_COSMO_Volue_cubic_ang	829.8
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-4.3115
PM7_Electronigativity_ev	4.3115
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	2.1602594131319
OPENEYE_Name	[(1~{R},4~{R})-4-[(3~{R},5~{S},7~{S},8~{S},9~{S},10~{S},13~{R},14~{R},17~{R})-3-[3-(4-aminobutylamino)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)NCCCNCCCCN)C)C)C(C)CCC(C(C)C)OS(=O)(=O)O
Canonical_SMILES	NCCCCNCCCN[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/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/f/h39H
InChI_3D	1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t24-,25+,26-,27-,28-,29+,30+,31-,32-,33+,34-/m1/s1
AuxInfo	1/1/N:21,22,20,18,19,23,24,27,25,3,1,26,4,2,6,5,28,29,31,30,7,8,33,32,11,14,13,9,10,15,34,12,16,17,35,37,36,40,38,39,41,42,43/E:(1,2)(39,40,41)/F:21,22,20,18,19,23,24,27,25,3,1,26,4,2,6,5,28,29,31,30,7,8,33,32,11,14,13,9,10,15,34,12,16,17,35,37,36,40,41,38,39,42,43/E:(1,2)(40,41)/CRV:43.6/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;;;s1;s2;s7s8;s9s10;s3;s4s7;s8s12;s6s10s11;s5s9s13;s16;s17;;;;;s23;;s25;;s23;s24;s27;s27;s13s20s25;s21s22;s26s33;s28;s14s30;s29s31;;;s15;;s34;d38d39s41s42;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;s33;s34;s35;s35;s36;s37;s40;s41;/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;-2.5643,-1.9968,0;-5.8939,-6.1093,0;-4.8734,-3.2883,0;-1.5798,-1.8212,0;-3.5487,-2.1723,0;4.0908,4.366,0;1.3928,6.0153,0;2.1574,6.6598,0;-6.2341,-7.0497,0;-.5953,-1.6456,0;-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;-5.0836,-5.3391,0;-6.0239,-4.9989,0;-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;-2.652,-1.5045,0;-2.4765,-2.489,0;-5.4238,-6.2794,0;-6.3641,-5.9392,0;-4.4032,-3.4584,0;-5.3436,-3.1182,0;-1.492,-2.3134,0;-1.6676,-1.329,0;-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;-5.912,-7.4321,0;-6.7264,-7.1375,0;-.2732,-2.028,0;-4.8553,-1.9655,0;4.5634,-1.7305,0;4.3633,9.0855,0;
Duplicates	DB06461_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06461_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06461_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06461_s0_p0.sdf