CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03524_p7 (3805)

Formula C₂₉H₄₅N₅O₈S

MW 623.76

InChIKey ZIXIINLBMSXOQV-DJOLINAHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 88

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 13

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.86

logP -0.9686

PSA 221.14

MR 169.959

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.77955

PM7_Total_Energy_ev -7625.41995

PM7_Electronic_Energy_ev -87792.09007

PM7_Dipole_Debye 11.9721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.991

PM7_LUMO_Energy_ev -5.721

PM7_COSMO_Area_square_ang 531.04

PM7_COSMO_Volue_cubic_ang 757.96

PM7_Electron_Affinity_ev 5.721

PM7_Ionization_Energy_ev 13.991

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -9.856

PM7_Electronigativity_ev 9.856

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 11.746159129383313

OPENEYE_Name 3-[4-[3-[[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-benzoyl]amino]propyl]piperazin-4-ium-1-yl]propylammonium

SMILES c1cc(sc1)CC(=O)Nc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)C(=O)NCCC[NH+]4CCN(CC4)CCC[NH3+]

Canonical_SMILES [NH3+]CCCN1CC[NH+](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)/p+2/fC29H45N5O8S/h30-32,34H/q+2

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)/p+2/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:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;/rC:-3.6791,12.6488,0;-4.2953,11.8594,0;-3.4827,6.6756,0;-4.8114,5.5597,0;-5.1135,7.2682,0;-2.7402,12.3048,0;-3.8216,5.7347,0;-4.1237,7.4432,0;-5.4624,6.3255,0;-3.7369,11.0279,0;-3.1773,4.9699,0;-4.4228,9.1492,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-7.6496,3.705,0;-8.5193,4.1987,0;-6.7843,4.2064,0;-8.5237,5.2039,0;-6.7887,5.2115,0;-4.0798,10.0886,0;-9.1359,6.8433,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-3.4976,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.4976,0;-3.7807,8.3825,0;-2.1928,5.1454,0;-3.5175,4.0295,0;-5.4077,8.9765,0;-7.6584,5.7154,0;-6.5201,2.3683,0;-9.1074,2.5505,0;-5.8001,4.3834,0;-9.4858,7.7801,0;-6.4471,6.1514,0;-2.7712,11.3049,0;-3.8165,13.1296,0;-4.795,11.8772,0;-2.9904,6.7626,0;-4.9808,5.0892,0;-5.434,7.652,0;-2.3259,12.5847,0;-.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;-7.9689,3.3203,0;-9.0121,4.2829,0;-6.6121,3.7369,0;-9.0155,5.1139,0;-6.2961,5.1259,0;-3.6102,9.9171,0;-4.5495,10.26,0;-9.6043,6.6684,0;-8.6675,7.0182,0;.3674,-2.4976,0;1.3674,-2.4976,0;-1.2867,3.2937,0;-.5219,3.9379,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;.3674,-3.4976,0;1.3674,-3.4976,0;-1.931,4.0585,0;-1.1662,4.7027,0;.3674,-4.4976,0;1.3674,-4.4976,0;-3.2882,8.4689,0;-2.0227,5.6156,0;-6.6895,1.8979,0;-9.5992,2.4605,0;-5.4774,4.0015,0;-9.9789,7.8628,0;1.1895,1.895,0;.8674,-4.9976,0;

Duplicates DB03524_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03524_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03524_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03524_p7.sdf

Formula	C₂₉H₄₅N₅O₈S
MW	623.76
InChIKey	ZIXIINLBMSXOQV-DJOLINAHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	88
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	13
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.86
logP	-0.9686
PSA	221.14
MR	169.959
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.77955
PM7_Total_Energy_ev	-7625.41995
PM7_Electronic_Energy_ev	-87792.09007
PM7_Dipole_Debye	11.9721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.991
PM7_LUMO_Energy_ev	-5.721
PM7_COSMO_Area_square_ang	531.04
PM7_COSMO_Volue_cubic_ang	757.96
PM7_Electron_Affinity_ev	5.721
PM7_Ionization_Energy_ev	13.991
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-9.856
PM7_Electronigativity_ev	9.856
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	11.746159129383313
OPENEYE_Name	3-[4-[3-[[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-benzoyl]amino]propyl]piperazin-4-ium-1-yl]propylammonium
SMILES	c1cc(sc1)CC(=O)Nc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)C(=O)NCCC[NH+]4CCN(CC4)CCC[NH3+]
Canonical_SMILES	[NH3+]CCCN1CC[NH+](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)/p+2/fC29H45N5O8S/h30-32,34H/q+2
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)/p+2/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:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;/rC:-3.6791,12.6488,0;-4.2953,11.8594,0;-3.4827,6.6756,0;-4.8114,5.5597,0;-5.1135,7.2682,0;-2.7402,12.3048,0;-3.8216,5.7347,0;-4.1237,7.4432,0;-5.4624,6.3255,0;-3.7369,11.0279,0;-3.1773,4.9699,0;-4.4228,9.1492,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-7.6496,3.705,0;-8.5193,4.1987,0;-6.7843,4.2064,0;-8.5237,5.2039,0;-6.7887,5.2115,0;-4.0798,10.0886,0;-9.1359,6.8433,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-3.4976,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.4976,0;-3.7807,8.3825,0;-2.1928,5.1454,0;-3.5175,4.0295,0;-5.4077,8.9765,0;-7.6584,5.7154,0;-6.5201,2.3683,0;-9.1074,2.5505,0;-5.8001,4.3834,0;-9.4858,7.7801,0;-6.4471,6.1514,0;-2.7712,11.3049,0;-3.8165,13.1296,0;-4.795,11.8772,0;-2.9904,6.7626,0;-4.9808,5.0892,0;-5.434,7.652,0;-2.3259,12.5847,0;-.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;-7.9689,3.3203,0;-9.0121,4.2829,0;-6.6121,3.7369,0;-9.0155,5.1139,0;-6.2961,5.1259,0;-3.6102,9.9171,0;-4.5495,10.26,0;-9.6043,6.6684,0;-8.6675,7.0182,0;.3674,-2.4976,0;1.3674,-2.4976,0;-1.2867,3.2937,0;-.5219,3.9379,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;.3674,-3.4976,0;1.3674,-3.4976,0;-1.931,4.0585,0;-1.1662,4.7027,0;.3674,-4.4976,0;1.3674,-4.4976,0;-3.2882,8.4689,0;-2.0227,5.6156,0;-6.6895,1.8979,0;-9.5992,2.4605,0;-5.4774,4.0015,0;-9.9789,7.8628,0;1.1895,1.895,0;.8674,-4.9976,0;
Duplicates	DB03524_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03524_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03524_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03524_p7.sdf