CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04609 (4919)

Formula C₃₄H₃₆N₄O₄S

MW 596.74

InChIKey HFLCERPZYCWLSZ-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.19

logP 4.9362

PSA 134.24

MR 175.452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.0291

PM7_Total_Energy_ev -6762.82082

PM7_Electronic_Energy_ev -77249.42173

PM7_Dipole_Debye 3.51321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 518.24

PM7_COSMO_Volue_cubic_ang 733.37

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 3.0695380401517935

OPENEYE_Name 3-[[(4~{R},5~{S},6~{S},7~{R})-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-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)CC5CC5)Cc6ccccc6)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)CC1CC1

InChI 1/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/f/h36H

InChI_3D 1S/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1

AuxInfo 1/1/N:2,1,5,6,3,4,7,11,12,9,10,13,8,24,25,15,16,14,32,31,34,33,19,18,26,20,17,30,29,28,27,23,21,22,35,38,37,36,42,41,40,39,43/E:(3,4)(5,6)(8,9)(10,11)(14,15)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;;d15;s8d14;d9s10;d11s12;d13s14;;;s17;;s24;s24s25;;s27;s27;s28;s18s29;s19s30;s20;s26;s15d21;s22s29s33;s22s30s34;s21s23;d22;d23;s27;s28;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s34;s38;s41;s42;/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;6.2705,-.2486,0;.1459,-2.0927,0;1.7113,-2.8409,0;-3.6795,2.6123,0;-3.669,.8773,0;4.6146,-.7669,0;4.9935,.9262,0;7.7106,4.6049,0;8.4447,3.9258,0;5.9745,.7066,0;1.1476,-2.0088,0;-3.1666,1.7479,0;4.3086,.1905,0;7.0333,3.1312,0;1.3964,1.7712,0;6.6526,1.4416,0;1.4605,5.1298,0;.8146,5.8932,0;.4747,4.9508,0;;-.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;1.625,.7911,0;.4868,2.2008,0;6.3552,2.3963,0;2.1744,2.3995,0;7.6281,1.2217,0;-1.574,-.7649,0;-1.2505,-.001,0;8.031,3.015,0;.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;6.7584,-.3578,0;-.1381,-1.6813,0;2.2099,-2.8036,0;-3.4333,3.0475,0;-3.4177,.4451,0;4.2771,-1.1359,0;4.8455,1.4038,0;7.7689,5.1015,0;8.9348,4.0246,0;1.8924,5.3817,0;1.6337,4.6608,0;.3808,6.1418,0;1.1346,6.2774,0;-.018,5.0358,0;.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;-1.6096,-1.2636,0;-1.7453,.0706,0;

Duplicates DB04609

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04609.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04609.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04609.sdf

Formula	C₃₄H₃₆N₄O₄S
MW	596.74
InChIKey	HFLCERPZYCWLSZ-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.19
logP	4.9362
PSA	134.24
MR	175.452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.0291
PM7_Total_Energy_ev	-6762.82082
PM7_Electronic_Energy_ev	-77249.42173
PM7_Dipole_Debye	3.51321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	518.24
PM7_COSMO_Volue_cubic_ang	733.37
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	3.0695380401517935
OPENEYE_Name	3-[[(4~{R},5~{S},6~{S},7~{R})-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-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)CC5CC5)Cc6ccccc6)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)CC1CC1
InChI	1/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/f/h36H
InChI_3D	1S/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1
AuxInfo	1/1/N:2,1,5,6,3,4,7,11,12,9,10,13,8,24,25,15,16,14,32,31,34,33,19,18,26,20,17,30,29,28,27,23,21,22,35,38,37,36,42,41,40,39,43/E:(3,4)(5,6)(8,9)(10,11)(14,15)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;;d15;s8d14;d9s10;d11s12;d13s14;;;s17;;s24;s24s25;;s27;s27;s28;s18s29;s19s30;s20;s26;s15d21;s22s29s33;s22s30s34;s21s23;d22;d23;s27;s28;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s34;s38;s41;s42;/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;6.2705,-.2486,0;.1459,-2.0927,0;1.7113,-2.8409,0;-3.6795,2.6123,0;-3.669,.8773,0;4.6146,-.7669,0;4.9935,.9262,0;7.7106,4.6049,0;8.4447,3.9258,0;5.9745,.7066,0;1.1476,-2.0088,0;-3.1666,1.7479,0;4.3086,.1905,0;7.0333,3.1312,0;1.3964,1.7712,0;6.6526,1.4416,0;1.4605,5.1298,0;.8146,5.8932,0;.4747,4.9508,0;;-.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;1.625,.7911,0;.4868,2.2008,0;6.3552,2.3963,0;2.1744,2.3995,0;7.6281,1.2217,0;-1.574,-.7649,0;-1.2505,-.001,0;8.031,3.015,0;.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;6.7584,-.3578,0;-.1381,-1.6813,0;2.2099,-2.8036,0;-3.4333,3.0475,0;-3.4177,.4451,0;4.2771,-1.1359,0;4.8455,1.4038,0;7.7689,5.1015,0;8.9348,4.0246,0;1.8924,5.3817,0;1.6337,4.6608,0;.3808,6.1418,0;1.1346,6.2774,0;-.018,5.0358,0;.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;-1.6096,-1.2636,0;-1.7453,.0706,0;
Duplicates	DB04609
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04609.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04609.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04609.sdf