CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03076 (3352)

Formula C₃₄H₃₇N₃O₇S

MW 631.74

InChIKey CGBDAHCDSVOMCF-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.7

logP 4.5733

PSA 137.02

MR 177.362

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.06617

PM7_Total_Energy_ev -7475.91587

PM7_Electronic_Energy_ev -84158.83464

PM7_Dipole_Debye 8.22214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 558.6

PM7_COSMO_Volue_cubic_ang 745.35

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -4.5775

PM7_Electronigativity_ev 4.5775

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 2.3764893104230462

OPENEYE_Name 3-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]-~{N}-methyl-benzamide

SMILES c1ccc(cc1)CN2C(C(C(C(N(S2(=O)=O)Cc3cccc(c3)C(=O)NC)COc4ccccc4)O)O)COc5ccccc5

Canonical_SMILES CNC(=O)c1cccc(c1)CN1[C@H](COc2ccccc2)[C@H](O)[C@H]([C@H](N(S1(=O)=O)Cc1ccccc1)COc1ccccc1)O

InChI 1/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/f/h35H

InChI_3D 1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1

AuxInfo 1/1/N:30,1,2,3,4,5,6,7,8,9,10,12,13,14,11,15,16,17,18,19,31,32,33,34,21,22,20,23,24,28,29,26,27,25,37,35,36,41,42,38,39,40,43,44,45/E:(5,6)(7,8)(9,10)(12,13)(16,17)(18,19)(41,42)/F:m/E:m/CRV:45.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s10;s6;d7;s8;d9;;s11d19;d12s13;d14s19;d15s16;d17s18;s20;;s26;s26;s27;;s21;s22;s28;s29;s28s31;s29s32;s25s30;d25;;;s26;s27;s23s33;s24s34;s35s36d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s26;s27;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;s41;s42;/rC:-4.0704,4.7853,0;-5.3281,-.8606,0;5.924,-.0957,0;-3.1362,5.142,0;-4.2343,3.7987,0;-4.699,-.0833,0;-4.975,-1.7962,0;5.0205,-.5245,0;6.0101,.9006,0;5.9042,4.1593,0;5.7603,5.1489,0;-2.3579,4.5058,0;-3.4561,3.1625,0;5.1133,3.5389,0;-3.7066,-.2433,0;-3.9826,-1.9562,0;4.1949,.0488,0;5.1844,1.4739,0;4.0425,4.9041,0;4.8334,5.5245,0;-2.5139,3.5128,0;4.1785,3.9081,0;-3.3433,-1.1805,0;4.2726,1.0509,0;4.6938,6.5147,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;3.6268,7.879,0;-1.7397,2.8798,0;2.8015,2.8281,0;-1.7247,-.5641,0;2.5465,1.195,0;-.3849,1.7722,0;1.4246,1.748,0;3.7664,6.8888,0;5.4815,7.1307,0;-.0921,2.9834,0;1.154,2.9688,0;.3757,-1.7092,0;2.5738,-.7843,0;-2.3561,-1.3396,0;3.4511,1.6212,0;.5218,2.194,0;-4.4575,5.1017,0;-5.8218,-.7811,0;6.3347,-.3808,0;-3.0564,5.6356,0;-4.7022,3.6224,0;-4.8776,.3837,0;-5.2913,-2.1835,0;4.9797,-1.0228,0;6.4627,1.1131,0;6.3685,3.9736,0;6.1537,5.4575,0;-1.8908,4.6841,0;-3.5381,2.6693,0;5.1853,3.0441,0;-3.392,.1454,0;-3.8061,-2.424,0;3.7432,-.1657,0;5.2274,1.9721,0;3.5791,5.0918,0;-.4524,-.2129,0;.89,-.4936,0;-1.0679,1.0146,0;1.9493,.3745,0;3.1317,7.8092,0;4.1219,7.9488,0;3.5569,8.3741,0;-1.4233,3.2669,0;-2.0562,2.4927,0;2.4929,3.2215,0;3.1101,2.4347,0;-1.3369,-.8798,0;-2.1124,-.2484,0;2.3334,1.6473,0;2.7596,.7427,0;3.3726,6.5808,0;.0064,-2.0463,0;2.6055,-1.2833,0;

Duplicates DB03076

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03076.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03076.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03076.sdf

Formula	C₃₄H₃₇N₃O₇S
MW	631.74
InChIKey	CGBDAHCDSVOMCF-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.7
logP	4.5733
PSA	137.02
MR	177.362
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.06617
PM7_Total_Energy_ev	-7475.91587
PM7_Electronic_Energy_ev	-84158.83464
PM7_Dipole_Debye	8.22214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	558.6
PM7_COSMO_Volue_cubic_ang	745.35
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-4.5775
PM7_Electronigativity_ev	4.5775
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	2.3764893104230462
OPENEYE_Name	3-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]-~{N}-methyl-benzamide
SMILES	c1ccc(cc1)CN2C(C(C(C(N(S2(=O)=O)Cc3cccc(c3)C(=O)NC)COc4ccccc4)O)O)COc5ccccc5
Canonical_SMILES	CNC(=O)c1cccc(c1)CN1[C@H](COc2ccccc2)[C@H](O)[C@H]([C@H](N(S1(=O)=O)Cc1ccccc1)COc1ccccc1)O
InChI	1/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/f/h35H
InChI_3D	1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1
AuxInfo	1/1/N:30,1,2,3,4,5,6,7,8,9,10,12,13,14,11,15,16,17,18,19,31,32,33,34,21,22,20,23,24,28,29,26,27,25,37,35,36,41,42,38,39,40,43,44,45/E:(5,6)(7,8)(9,10)(12,13)(16,17)(18,19)(41,42)/F:m/E:m/CRV:45.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s10;s6;d7;s8;d9;;s11d19;d12s13;d14s19;d15s16;d17s18;s20;;s26;s26;s27;;s21;s22;s28;s29;s28s31;s29s32;s25s30;d25;;;s26;s27;s23s33;s24s34;s35s36d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s26;s27;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;s41;s42;/rC:-4.0704,4.7853,0;-5.3281,-.8606,0;5.924,-.0957,0;-3.1362,5.142,0;-4.2343,3.7987,0;-4.699,-.0833,0;-4.975,-1.7962,0;5.0205,-.5245,0;6.0101,.9006,0;5.9042,4.1593,0;5.7603,5.1489,0;-2.3579,4.5058,0;-3.4561,3.1625,0;5.1133,3.5389,0;-3.7066,-.2433,0;-3.9826,-1.9562,0;4.1949,.0488,0;5.1844,1.4739,0;4.0425,4.9041,0;4.8334,5.5245,0;-2.5139,3.5128,0;4.1785,3.9081,0;-3.3433,-1.1805,0;4.2726,1.0509,0;4.6938,6.5147,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;3.6268,7.879,0;-1.7397,2.8798,0;2.8015,2.8281,0;-1.7247,-.5641,0;2.5465,1.195,0;-.3849,1.7722,0;1.4246,1.748,0;3.7664,6.8888,0;5.4815,7.1307,0;-.0921,2.9834,0;1.154,2.9688,0;.3757,-1.7092,0;2.5738,-.7843,0;-2.3561,-1.3396,0;3.4511,1.6212,0;.5218,2.194,0;-4.4575,5.1017,0;-5.8218,-.7811,0;6.3347,-.3808,0;-3.0564,5.6356,0;-4.7022,3.6224,0;-4.8776,.3837,0;-5.2913,-2.1835,0;4.9797,-1.0228,0;6.4627,1.1131,0;6.3685,3.9736,0;6.1537,5.4575,0;-1.8908,4.6841,0;-3.5381,2.6693,0;5.1853,3.0441,0;-3.392,.1454,0;-3.8061,-2.424,0;3.7432,-.1657,0;5.2274,1.9721,0;3.5791,5.0918,0;-.4524,-.2129,0;.89,-.4936,0;-1.0679,1.0146,0;1.9493,.3745,0;3.1317,7.8092,0;4.1219,7.9488,0;3.5569,8.3741,0;-1.4233,3.2669,0;-2.0562,2.4927,0;2.4929,3.2215,0;3.1101,2.4347,0;-1.3369,-.8798,0;-2.1124,-.2484,0;2.3334,1.6473,0;2.7596,.7427,0;3.3726,6.5808,0;.0064,-2.0463,0;2.6055,-1.2833,0;
Duplicates	DB03076
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03076.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03076.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03076.sdf