CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03524_p0 (3804)

Formula C₂₉H₄₃N₅O₈S

MW 621.75

InChIKey ZIXIINLBMSXOQV-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.86

logP 0.2343

PSA 218.32

MR 167.739

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.75491

PM7_Total_Energy_ev -7612.56401

PM7_Electronic_Energy_ev -86017.31242

PM7_Dipole_Debye 4.01829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 530.7

PM7_COSMO_Volue_cubic_ang 773.72

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev -4.751

PM7_Electronigativity_ev 4.751

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 2.8536031605562577

OPENEYE_Name ~{N}-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3-[[2-(2-thienyl)acetyl]amino]-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzamide

SMILES c1cc(sc1)CC(=O)Nc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)C(=O)NCCCN4CCN(CC4)CCCN

Canonical_SMILES NCCCN1CCN(CC1)CCCNC(=O)c1cc(cc(c1)NC(=O)Cc1cccs1)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C29H43N5O8S/c30-5-2-7-33-9-11-34(12-10-33)8-3-6-31-28(40)19-14-20(32-24(36)17-22-4-1-13-43-22)16-21(15-19)41-29-27(39)26(38)25(37)23(18-35)42-29/h1,4,13-16,23,25-27,29,35,37-39H,2-3,5-12,17-18,30H2,(H,31,40)(H,32,36)/f/h31-32H

InChI_3D 1S/C29H43N5O8S/c30-5-2-7-33-9-11-34(12-10-33)8-3-6-31-28(40)19-14-20(32-24(36)17-22-4-1-13-43-22)16-21(15-19)41-29-27(39)26(38)25(37)23(18-35)42-29/h1,4,13-16,23,25-27,29,35,37-39H,2-3,5-12,17-18,30H2,(H,31,40)(H,32,36)/t23-,25+,26+,27-,29+/m1/s1

AuxInfo 1/1/N:1,24,25,2,28,29,26,27,13,14,15,16,6,3,4,5,22,23,7,8,9,10,20,12,18,17,19,11,21,32,34,33,30,31,41,36,39,38,40,35,42,37,43/E:(9,10)(11,12)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;d1;d3s4;s3d5;d4s5;d2;s7;;;;s13;s14;;s17;s17;s18;s19;s10s12;s20;;;s24;s25;s24;s25;s13s14s26;s15s16s27;s28;s8s12;s11s29;d11;d12;s20s21;s17;s18;s19;s23;s9s21;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s32;s33;s34;s38;s39;s40;s41;/rC:4.5649,12.2088,0;3.585,12.002,0;.8667,7.5139,0;-.8684,7.5165,0;.0013,9.0178,0;5.0613,11.3407,0;.0014,7.0126,0;.8711,8.5139,0;-.8729,8.5216,0;3.4764,11.0063,0;.0014,6.0126,0;1.7414,10.0114,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.2339,7.9266,0;-4.581,8.8644,0;-3.2492,7.7525,0;-3.9368,9.636,0;-2.6049,8.5241,0;2.6089,10.5089,0;-3.3488,11.2843,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.4976,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.4976,0;1.7385,9.0114,0;.8674,5.5126,0;-.8647,5.5126,0;.8769,10.5139,0;-2.9455,9.4698,0;-4.2313,6.1766,0;-6.0927,7.9827,0;-2.3824,7.2538,0;-3.0128,12.2262,0;-1.7382,9.0229,0;4.3933,10.596,0;4.7695,12.665,0;3.2143,12.3376,0;1.2994,7.2632,0;-1.3011,7.2658,0;.0035,9.5178,0;5.5585,11.2879,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.726,7.838,0;-4.9037,9.2463,0;-3.4199,7.2825,0;-4.3709,9.8841,0;-2.2834,8.1413,0;2.8576,10.0751,0;2.3602,10.9426,0;-3.8198,11.4523,0;-2.8779,11.1163,0;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,3.5126,0;1.3674,3.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,-3.4976,0;.3674,-3.4976,0;.3674,4.5126,0;1.3674,4.5126,0;1.3004,-4.7476,0;.4344,-4.7476,0;2.1708,8.7601,0;1.3004,5.7626,0;-4.6639,5.9259,0;-6.5268,8.2308,0;-2.3816,6.7538,0;-3.3367,12.6071,0;

Duplicates DB03524_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03524_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03524_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03524_p0.sdf

Formula	C₂₉H₄₃N₅O₈S
MW	621.75
InChIKey	ZIXIINLBMSXOQV-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.86
logP	0.2343
PSA	218.32
MR	167.739
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.75491
PM7_Total_Energy_ev	-7612.56401
PM7_Electronic_Energy_ev	-86017.31242
PM7_Dipole_Debye	4.01829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	530.7
PM7_COSMO_Volue_cubic_ang	773.72
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	-4.751
PM7_Electronigativity_ev	4.751
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	2.8536031605562577
OPENEYE_Name	~{N}-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3-[[2-(2-thienyl)acetyl]amino]-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzamide
SMILES	c1cc(sc1)CC(=O)Nc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)C(=O)NCCCN4CCN(CC4)CCCN
Canonical_SMILES	NCCCN1CCN(CC1)CCCNC(=O)c1cc(cc(c1)NC(=O)Cc1cccs1)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C29H43N5O8S/c30-5-2-7-33-9-11-34(12-10-33)8-3-6-31-28(40)19-14-20(32-24(36)17-22-4-1-13-43-22)16-21(15-19)41-29-27(39)26(38)25(37)23(18-35)42-29/h1,4,13-16,23,25-27,29,35,37-39H,2-3,5-12,17-18,30H2,(H,31,40)(H,32,36)/f/h31-32H
InChI_3D	1S/C29H43N5O8S/c30-5-2-7-33-9-11-34(12-10-33)8-3-6-31-28(40)19-14-20(32-24(36)17-22-4-1-13-43-22)16-21(15-19)41-29-27(39)26(38)25(37)23(18-35)42-29/h1,4,13-16,23,25-27,29,35,37-39H,2-3,5-12,17-18,30H2,(H,31,40)(H,32,36)/t23-,25+,26+,27-,29+/m1/s1
AuxInfo	1/1/N:1,24,25,2,28,29,26,27,13,14,15,16,6,3,4,5,22,23,7,8,9,10,20,12,18,17,19,11,21,32,34,33,30,31,41,36,39,38,40,35,42,37,43/E:(9,10)(11,12)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;d1;d3s4;s3d5;d4s5;d2;s7;;;;s13;s14;;s17;s17;s18;s19;s10s12;s20;;;s24;s25;s24;s25;s13s14s26;s15s16s27;s28;s8s12;s11s29;d11;d12;s20s21;s17;s18;s19;s23;s9s21;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s32;s33;s34;s38;s39;s40;s41;/rC:4.5649,12.2088,0;3.585,12.002,0;.8667,7.5139,0;-.8684,7.5165,0;.0013,9.0178,0;5.0613,11.3407,0;.0014,7.0126,0;.8711,8.5139,0;-.8729,8.5216,0;3.4764,11.0063,0;.0014,6.0126,0;1.7414,10.0114,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.2339,7.9266,0;-4.581,8.8644,0;-3.2492,7.7525,0;-3.9368,9.636,0;-2.6049,8.5241,0;2.6089,10.5089,0;-3.3488,11.2843,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.4976,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.4976,0;1.7385,9.0114,0;.8674,5.5126,0;-.8647,5.5126,0;.8769,10.5139,0;-2.9455,9.4698,0;-4.2313,6.1766,0;-6.0927,7.9827,0;-2.3824,7.2538,0;-3.0128,12.2262,0;-1.7382,9.0229,0;4.3933,10.596,0;4.7695,12.665,0;3.2143,12.3376,0;1.2994,7.2632,0;-1.3011,7.2658,0;.0035,9.5178,0;5.5585,11.2879,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.726,7.838,0;-4.9037,9.2463,0;-3.4199,7.2825,0;-4.3709,9.8841,0;-2.2834,8.1413,0;2.8576,10.0751,0;2.3602,10.9426,0;-3.8198,11.4523,0;-2.8779,11.1163,0;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,3.5126,0;1.3674,3.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,-3.4976,0;.3674,-3.4976,0;.3674,4.5126,0;1.3674,4.5126,0;1.3004,-4.7476,0;.4344,-4.7476,0;2.1708,8.7601,0;1.3004,5.7626,0;-4.6639,5.9259,0;-6.5268,8.2308,0;-2.3816,6.7538,0;-3.3367,12.6071,0;
Duplicates	DB03524_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03524_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03524_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03524_p0.sdf