CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02702 (2980)

Formula C₄₁H₃₈N₆O₅S₂

MW 758.91

InChIKey JDALSSGOBMTZEP-XRZOXXFINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 54

Number_Rings 7

Number_Bonds 98

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.25

logP 6.5082

PSA 204.47

MR 217.518

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.77267

PM7_Total_Energy_ev -8493.67581

PM7_Electronic_Energy_ev -105964.31372

PM7_Dipole_Debye 3.97546

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 624.67

PM7_COSMO_Volue_cubic_ang 909.23

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -5.0605

PM7_Electronigativity_ev 5.0605

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 3.142552491103203

OPENEYE_Name 3-[[(4~{R},5~{S},6~{S},7~{R})-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[[3-(thiazol-2-ylcarbamoyl)phenyl]methyl]-1,3-diazepan-1-yl]methyl]-~{N}-thiazol-2-yl-benzamide

SMILES c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O)O

Canonical_SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)Cc1cccc(c1)C(=O)Nc1nccs1)Cc1cccc(c1)C(=O)Nc1nccs1

InChI 1/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/f/h44-45H

InChI_3D 1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,13,14,15,16,9,10,19,20,21,22,17,18,38,39,40,41,25,26,27,28,23,24,36,37,34,35,32,33,29,30,31,42,43,46,47,44,45,51,52,49,50,48,53,54/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(42,43)(44,45)(46,47)(48,49)(50,51)(53,54)/gE:(1,2)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;;;;;d19;d20;s9d17;s10d18;d11s12;d13s14;d15s17;d16s18;;;;s23;s24;;s34;s34;s35;s25s36;s26s37;s27;s28;s19d29;s20d30;s31s36s40;s31s37s41;s29s32;s30s33;d31;d32;d33;s34;s35;s21s29;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s34;s35;s36;s37;s38;s38;s39;s39;s40;s40;s41;s41;s46;s47;s51;s52;/rC:.2806,-3.8226,0;-5.1769,1.7358,0;-.2875,-2.9996,0;1.2778,-3.7479,0;-4.6846,2.6063,0;-4.6742,.8713,0;5.5955,-.9865,0;1.3389,5.7175,0;6.2705,-.2486,0;.4692,6.2112,0;.1459,-2.0927,0;1.7113,-2.8409,0;-3.6795,2.6123,0;-3.669,.8773,0;4.6146,-.7669,0;1.3433,4.7123,0;4.9935,.9262,0;-.3917,4.7047,0;7.7106,4.6049,0;-4.5831,6.5344,0;8.4447,3.9258,0;-4.0845,7.4012,0;5.9745,.7066,0;-.3961,5.7099,0;1.1476,-2.0088,0;-3.1666,1.7479,0;4.3086,.1905,0;.478,4.2008,0;7.0333,3.1312,0;-2.9956,6.2022,0;1.3964,1.7712,0;6.6526,1.4416,0;-1.2636,6.2073,0;;-.6316,.7845,0;1,.0014,0;-.4166,1.7644,0;1.9022,-.4298,0;-2.1666,1.7539,0;3.3328,.4089,0;.4824,3.2008,0;6.838,4.1136,0;-3.9099,5.793,0;1.625,.7911,0;.4868,2.2008,0;6.3552,2.3963,0;-2.1281,5.7048,0;2.1744,2.3995,0;7.6281,1.2217,0;-1.2665,7.2073,0;-1.574,-.7649,0;-1.2505,-.001,0;8.031,3.015,0;-3.1045,7.2008,0;.065,-4.2737,0;-5.6769,1.7328,0;-.786,-3.0392,0;1.5601,-4.1606,0;-4.9379,3.0374,0;-4.9222,.4371,0;5.7456,-1.4634,0;1.7704,5.97,0;6.7584,-.3578,0;.467,6.7112,0;-.1381,-1.6813,0;2.2099,-2.8036,0;-3.4333,3.0475,0;-3.4177,.4451,0;4.2771,-1.1359,0;1.7781,4.4655,0;4.8455,1.4038,0;-.8243,4.4541,0;7.7689,5.1015,0;-5.0802,6.4806,0;8.9348,4.0246,0;-4.29,7.857,0;.1125,-.4872,0;-1.0836,.9982,0;.8898,-.4863,0;-.5296,2.2515,0;2.1179,.0213,0;2.3534,-.6455,0;-2.1696,2.2539,0;-2.1636,1.2539,0;3.2236,-.079,0;3.442,.8968,0;.9824,3.203,0;-.0176,3.1986,0;5.8674,2.5062,0;-2.1267,5.2048,0;-1.6096,-1.2636,0;-1.7453,.0706,0;

Duplicates DB02702

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02702.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02702.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02702.sdf

Formula	C₄₁H₃₈N₆O₅S₂
MW	758.91
InChIKey	JDALSSGOBMTZEP-XRZOXXFINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	54
Number_Rings	7
Number_Bonds	98
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.25
logP	6.5082
PSA	204.47
MR	217.518
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.77267
PM7_Total_Energy_ev	-8493.67581
PM7_Electronic_Energy_ev	-105964.31372
PM7_Dipole_Debye	3.97546
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	624.67
PM7_COSMO_Volue_cubic_ang	909.23
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-5.0605
PM7_Electronigativity_ev	5.0605
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	3.142552491103203
OPENEYE_Name	3-[[(4~{R},5~{S},6~{S},7~{R})-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[[3-(thiazol-2-ylcarbamoyl)phenyl]methyl]-1,3-diazepan-1-yl]methyl]-~{N}-thiazol-2-yl-benzamide
SMILES	c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)Cc1cccc(c1)C(=O)Nc1nccs1)Cc1cccc(c1)C(=O)Nc1nccs1
InChI	1/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/f/h44-45H
InChI_3D	1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,13,14,15,16,9,10,19,20,21,22,17,18,38,39,40,41,25,26,27,28,23,24,36,37,34,35,32,33,29,30,31,42,43,46,47,44,45,51,52,49,50,48,53,54/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(42,43)(44,45)(46,47)(48,49)(50,51)(53,54)/gE:(1,2)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;;;;;d19;d20;s9d17;s10d18;d11s12;d13s14;d15s17;d16s18;;;;s23;s24;;s34;s34;s35;s25s36;s26s37;s27;s28;s19d29;s20d30;s31s36s40;s31s37s41;s29s32;s30s33;d31;d32;d33;s34;s35;s21s29;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s34;s35;s36;s37;s38;s38;s39;s39;s40;s40;s41;s41;s46;s47;s51;s52;/rC:.2806,-3.8226,0;-5.1769,1.7358,0;-.2875,-2.9996,0;1.2778,-3.7479,0;-4.6846,2.6063,0;-4.6742,.8713,0;5.5955,-.9865,0;1.3389,5.7175,0;6.2705,-.2486,0;.4692,6.2112,0;.1459,-2.0927,0;1.7113,-2.8409,0;-3.6795,2.6123,0;-3.669,.8773,0;4.6146,-.7669,0;1.3433,4.7123,0;4.9935,.9262,0;-.3917,4.7047,0;7.7106,4.6049,0;-4.5831,6.5344,0;8.4447,3.9258,0;-4.0845,7.4012,0;5.9745,.7066,0;-.3961,5.7099,0;1.1476,-2.0088,0;-3.1666,1.7479,0;4.3086,.1905,0;.478,4.2008,0;7.0333,3.1312,0;-2.9956,6.2022,0;1.3964,1.7712,0;6.6526,1.4416,0;-1.2636,6.2073,0;;-.6316,.7845,0;1,.0014,0;-.4166,1.7644,0;1.9022,-.4298,0;-2.1666,1.7539,0;3.3328,.4089,0;.4824,3.2008,0;6.838,4.1136,0;-3.9099,5.793,0;1.625,.7911,0;.4868,2.2008,0;6.3552,2.3963,0;-2.1281,5.7048,0;2.1744,2.3995,0;7.6281,1.2217,0;-1.2665,7.2073,0;-1.574,-.7649,0;-1.2505,-.001,0;8.031,3.015,0;-3.1045,7.2008,0;.065,-4.2737,0;-5.6769,1.7328,0;-.786,-3.0392,0;1.5601,-4.1606,0;-4.9379,3.0374,0;-4.9222,.4371,0;5.7456,-1.4634,0;1.7704,5.97,0;6.7584,-.3578,0;.467,6.7112,0;-.1381,-1.6813,0;2.2099,-2.8036,0;-3.4333,3.0475,0;-3.4177,.4451,0;4.2771,-1.1359,0;1.7781,4.4655,0;4.8455,1.4038,0;-.8243,4.4541,0;7.7689,5.1015,0;-5.0802,6.4806,0;8.9348,4.0246,0;-4.29,7.857,0;.1125,-.4872,0;-1.0836,.9982,0;.8898,-.4863,0;-.5296,2.2515,0;2.1179,.0213,0;2.3534,-.6455,0;-2.1696,2.2539,0;-2.1636,1.2539,0;3.2236,-.079,0;3.442,.8968,0;.9824,3.203,0;-.0176,3.1986,0;5.8674,2.5062,0;-2.1267,5.2048,0;-1.6096,-1.2636,0;-1.7453,.0706,0;
Duplicates	DB02702
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02702.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02702.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02702.sdf