CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12336_p7 (10089)

Formula C₂₉H₃₇N₆O₄S

MW 565.71

InChIKey HSHPBORBOJIXSQ-LRFIYGBBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.28

logP 3.4432

PSA 162.28

MR 159.309

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.91154

PM7_Total_Energy_ev -6529.69778

PM7_Electronic_Energy_ev -67213.04922

PM7_Dipole_Debye 33.66188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.202

PM7_LUMO_Energy_ev -3.801

PM7_COSMO_Area_square_ang 557.97

PM7_COSMO_Volue_cubic_ang 686.94

PM7_Electron_Affinity_ev 3.801

PM7_Ionization_Energy_ev 10.202

PM7_Energy_Gap_ev 6.401

PM7_Global_Hardness_ev 3.2005

PM7_Global_Softness_ev 0.3124511795032026

PM7_Chemical_Potential_ev -7.0015

PM7_Electronigativity_ev 7.0015

PM7_Back_Donation_Energy_ev -0.800125

PM7_Electrophilicity_ev 7.658334986720825

OPENEYE_Name [(1~{S})-2-[[(1~{S})-1-cyclohexyl-2-[(2~{S})-2-[(2-oxazol-2-yl-4-phenyl-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium

SMILES c1ccc(cc1)c2c(sc(n2)c3ncco3)NC(=O)C4CCCN4C(=O)C(C5CCCCC5)NC(=O)C(C)[NH2+]C

Canonical_SMILES C[NH2+][C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(nc1c1ccccc1)c1ncco1)C1CCCCC1)C

InChI 1/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/p+1/fC29H37N6O4S/h30,32,34H/q+1

InChI_3D 1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/p+1/t18-,21-,23-/m0/s1

AuxInfo 1/1/N:26,27,1,16,2,3,17,18,19,4,5,21,22,20,6,23,7,29,8,25,24,9,28,15,13,11,10,12,14,35,30,34,31,33,32,38,36,37,39,40/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s8;d9;;s11;;;;;s16;s16;;s19;s17;s18;s19;s13s20;s21s22;;;s14s25;s15s26;s6d11;s9d12;s14s23s24;s10s13;s15s28;s27s29;d13;d14;d15;s7s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s29;s33;s34;s35;s35;/rC:6.7482,.323,0;6.5444,1.302,0;6.0061,-.3473,0;5.5889,1.6139,0;5.0505,-.0354,0;;-.3065,.9519,0;4.837,.9468,0;3.8864,1.2571,0;3.5774,2.2081,0;1.3131,.9519,0;2.2646,1.2597,0;3.7637,3.9302,0;4.5797,5.7309,0;6.0854,5.7067,0;3.7416,10.1307,0;3.302,9.2325,0;4.7389,10.2049,0;1.3674,4.8531,0;1.7729,3.9374,0;3.8654,8.4,0;5.3023,9.3724,0;2.1136,5.5188,0;2.7695,4.0377,0;4.8684,8.4657,0;6.9749,4.6072,0;7.2899,7.5907,0;4.6846,6.7254,0;7.0799,5.6017,0;1.0014,0,0;3.0747,.6706,0;2.9806,5.0198,0;4.1676,3.0154,0;5.6791,6.6204,0;7.1849,6.5962,0;4.3539,4.7374,0;5.3884,5.1428,0;5.4973,4.8979,0;.5007,1.5426,0;2.5771,2.2142,0;7.2235,.1679,0;6.9169,1.6356,0;6.1101,-.8364,0;5.487,2.1035,0;4.6795,-.3706,0;-.2944,-.4041,0;-.7821,1.1062,0;3.7926,10.6281,0;3.2609,10.2683,0;2.8976,9.5266,0;2.9425,8.885,0;5.1952,10.4094,0;4.6163,10.6896,0;.9337,4.6043,0;1.075,5.2587,0;1.8751,3.4479,0;1.297,3.7842,0;3.4085,8.1968,0;3.9851,7.9146,0;5.7084,9.0807,0;5.6607,9.721,0;1.7428,5.8543,0;2.4077,5.9231,0;2.7676,3.5377,0;5.3495,8.3296,0;6.4777,4.6597,0;7.4722,4.5548,0;6.9225,4.11,0;6.7926,7.6432,0;7.7871,7.5382,0;7.3424,8.0879,0;4.1874,6.7779,0;7.5772,5.5492,0;4.6647,2.9616,0;5.9732,7.0248,0;6.6877,6.6487,0;7.6821,6.5437,0;

Duplicates DB12336_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12336_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12336_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12336_p7.sdf

Formula	C₂₉H₃₇N₆O₄S
MW	565.71
InChIKey	HSHPBORBOJIXSQ-LRFIYGBBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.28
logP	3.4432
PSA	162.28
MR	159.309
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.91154
PM7_Total_Energy_ev	-6529.69778
PM7_Electronic_Energy_ev	-67213.04922
PM7_Dipole_Debye	33.66188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.202
PM7_LUMO_Energy_ev	-3.801
PM7_COSMO_Area_square_ang	557.97
PM7_COSMO_Volue_cubic_ang	686.94
PM7_Electron_Affinity_ev	3.801
PM7_Ionization_Energy_ev	10.202
PM7_Energy_Gap_ev	6.401
PM7_Global_Hardness_ev	3.2005
PM7_Global_Softness_ev	0.3124511795032026
PM7_Chemical_Potential_ev	-7.0015
PM7_Electronigativity_ev	7.0015
PM7_Back_Donation_Energy_ev	-0.800125
PM7_Electrophilicity_ev	7.658334986720825
OPENEYE_Name	[(1~{S})-2-[[(1~{S})-1-cyclohexyl-2-[(2~{S})-2-[(2-oxazol-2-yl-4-phenyl-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium
SMILES	c1ccc(cc1)c2c(sc(n2)c3ncco3)NC(=O)C4CCCN4C(=O)C(C5CCCCC5)NC(=O)C(C)[NH2+]C
Canonical_SMILES	C[NH2+][C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(nc1c1ccccc1)c1ncco1)C1CCCCC1)C
InChI	1/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/p+1/fC29H37N6O4S/h30,32,34H/q+1
InChI_3D	1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/p+1/t18-,21-,23-/m0/s1
AuxInfo	1/1/N:26,27,1,16,2,3,17,18,19,4,5,21,22,20,6,23,7,29,8,25,24,9,28,15,13,11,10,12,14,35,30,34,31,33,32,38,36,37,39,40/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s8;d9;;s11;;;;;s16;s16;;s19;s17;s18;s19;s13s20;s21s22;;;s14s25;s15s26;s6d11;s9d12;s14s23s24;s10s13;s15s28;s27s29;d13;d14;d15;s7s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s29;s33;s34;s35;s35;/rC:6.7482,.323,0;6.5444,1.302,0;6.0061,-.3473,0;5.5889,1.6139,0;5.0505,-.0354,0;;-.3065,.9519,0;4.837,.9468,0;3.8864,1.2571,0;3.5774,2.2081,0;1.3131,.9519,0;2.2646,1.2597,0;3.7637,3.9302,0;4.5797,5.7309,0;6.0854,5.7067,0;3.7416,10.1307,0;3.302,9.2325,0;4.7389,10.2049,0;1.3674,4.8531,0;1.7729,3.9374,0;3.8654,8.4,0;5.3023,9.3724,0;2.1136,5.5188,0;2.7695,4.0377,0;4.8684,8.4657,0;6.9749,4.6072,0;7.2899,7.5907,0;4.6846,6.7254,0;7.0799,5.6017,0;1.0014,0,0;3.0747,.6706,0;2.9806,5.0198,0;4.1676,3.0154,0;5.6791,6.6204,0;7.1849,6.5962,0;4.3539,4.7374,0;5.3884,5.1428,0;5.4973,4.8979,0;.5007,1.5426,0;2.5771,2.2142,0;7.2235,.1679,0;6.9169,1.6356,0;6.1101,-.8364,0;5.487,2.1035,0;4.6795,-.3706,0;-.2944,-.4041,0;-.7821,1.1062,0;3.7926,10.6281,0;3.2609,10.2683,0;2.8976,9.5266,0;2.9425,8.885,0;5.1952,10.4094,0;4.6163,10.6896,0;.9337,4.6043,0;1.075,5.2587,0;1.8751,3.4479,0;1.297,3.7842,0;3.4085,8.1968,0;3.9851,7.9146,0;5.7084,9.0807,0;5.6607,9.721,0;1.7428,5.8543,0;2.4077,5.9231,0;2.7676,3.5377,0;5.3495,8.3296,0;6.4777,4.6597,0;7.4722,4.5548,0;6.9225,4.11,0;6.7926,7.6432,0;7.7871,7.5382,0;7.3424,8.0879,0;4.1874,6.7779,0;7.5772,5.5492,0;4.6647,2.9616,0;5.9732,7.0248,0;6.6877,6.6487,0;7.6821,6.5437,0;
Duplicates	DB12336_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12336_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12336_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12336_p7.sdf