CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00212 (145)

Formula C₃₃H₅₀N₄O₆S

MW 630.84

InChIKey UXIGZRQVLGFTOU-RFRUAJOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 97

Rotat_Bonds 20

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.08

logP 4.9588

PSA 169.86

MR 171.703

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.65491

PM7_Total_Energy_ev -7422.61316

PM7_Electronic_Energy_ev -86703.84994

PM7_Dipole_Debye 8.62162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev 0.08

PM7_COSMO_Area_square_ang 584.27

PM7_COSMO_Volue_cubic_ang 804.69

PM7_Electron_Affinity_ev -0.08

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 9.423

PM7_Global_Hardness_ev 4.7115

PM7_Global_Softness_ev 0.21224663058473947

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -1.177875

PM7_Electrophilicity_ev 2.276429189217871

OPENEYE_Name (2~{S})-2-benzyl-3-~{tert}-butylsulfonyl-~{N}-[(1~{S})-2-[[(1~{S},2~{R},3~{S})-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxy-propyl]amino]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]propanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(CC2CCCCC2)C(C(C3CC3)O)O)Cc4cnc[nH]4)CS(=O)(=O)C(C)(C)C

Canonical_SMILES O=C([C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1

InChI 1/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/f/h35-37H

InChI_3D 1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1

AuxInfo 1/1/N:21,22,23,1,12,2,3,13,14,4,5,15,16,17,18,24,26,25,6,27,7,8,19,20,28,9,31,29,30,32,10,11,33,34,35,37,36,42,43,38,39,40,41,44/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(42,43)/F:m/E:m/CRV:44.6/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;;s12;s12;s13;s14;;s17;s15s16;s17s18;;;;s8;s9;s19;;s10s24s27;s11s25;s20;s26;s30s31;s21s22s23;s6d7;s7s9;s10s29;s11s31;d10;d11;;;s30;s32;s27s33d40d41;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s35;s36;s37;s42;s43;/rC:-1.0232,8.029,0;-2.0019,7.8236,0;-.3516,7.2881,0;-2.3121,6.8675,0;-.6618,6.3319,0;;1.3131,.9519,0;-1.6437,6.1168,0;-.3065,.9519,0;-2.5696,3.2633,0;-3.16,1.8779,0;-4.9454,-2.9609,0;-4.3293,-2.1732,0;-5.9364,-2.8269,0;-4.708,-1.2421,0;-6.3151,-1.8958,0;-8.2827,3.6668,0;-9.2098,3.2922,0;-5.7029,-1.0986,0;-8.421,2.6745,0;-6.0657,5.449,0;-4.8058,6.0916,0;-5.4231,4.1892,0;-1.9523,5.1656,0;-1.2577,1.2606,0;-5.1627,.5659,0;-3.2121,4.5231,0;-2.261,4.2144,0;-2.2089,1.5692,0;-6.7564,2.1344,0;-4.8541,1.5171,0;-5.8053,1.8257,0;-5.1145,5.1404,0;1.0014,0,0;.5007,1.5426,0;-1.9002,2.5204,0;-3.9029,1.2084,0;-3.5477,3.055,0;-3.3683,2.8559,0;-4.472,3.8806,0;-3.8547,5.7829,0;-7.0651,1.1832,0;-5.4966,2.7769,0;-4.1633,4.8317,0;-.8688,8.5046,0;-2.336,8.1955,0;.1373,7.3929,0;-2.8014,6.7648,0;-.326,5.9615,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.0983,-3.4369,0;-4.5036,-3.195,0;-3.9946,-2.5446,0;-3.9056,-1.9076,0;-6.4251,-2.9325,0;-5.9168,-3.3265,0;-4.219,-1.1379,0;-4.7247,-.7423,0;-6.652,-1.5263,0;-6.738,-2.1626,0;-8.3868,4.1558,0;-7.783,3.6846,0;-9.5816,2.9579,0;-9.4747,3.7163,0;-6.1454,-.8658,0;-8.6559,2.2331,0;-6.22,4.9735,0;-5.9113,5.9246,0;-6.5413,5.6034,0;-5.2814,6.2459,0;-4.3303,5.9372,0;-4.6515,6.5672,0;-4.9476,4.0349,0;-5.8987,4.3435,0;-5.5775,3.7136,0;-2.4279,5.3199,0;-1.4767,5.0113,0;-1.412,.785,0;-1.1034,1.7361,0;-5.6383,.7202,0;-4.6872,.4116,0;-3.0578,4.9987,0;-3.3665,4.0475,0;-1.7854,4.0601,0;-2.3632,1.0936,0;-6.6021,2.61,0;-4.6998,1.9927,0;-5.9596,1.3501,0;.4999,2.0426,0;-1.4112,2.6245,0;-3.7988,.7194,0;-7.5541,1.0791,0;-5.0076,2.8811,0;

Duplicates DB00212

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00212.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00212.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00212.sdf

Formula	C₃₃H₅₀N₄O₆S
MW	630.84
InChIKey	UXIGZRQVLGFTOU-RFRUAJOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	97
Rotat_Bonds	20
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.08
logP	4.9588
PSA	169.86
MR	171.703
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.65491
PM7_Total_Energy_ev	-7422.61316
PM7_Electronic_Energy_ev	-86703.84994
PM7_Dipole_Debye	8.62162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	0.08
PM7_COSMO_Area_square_ang	584.27
PM7_COSMO_Volue_cubic_ang	804.69
PM7_Electron_Affinity_ev	-0.08
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	9.423
PM7_Global_Hardness_ev	4.7115
PM7_Global_Softness_ev	0.21224663058473947
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-1.177875
PM7_Electrophilicity_ev	2.276429189217871
OPENEYE_Name	(2~{S})-2-benzyl-3-~{tert}-butylsulfonyl-~{N}-[(1~{S})-2-[[(1~{S},2~{R},3~{S})-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxy-propyl]amino]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]propanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(CC2CCCCC2)C(C(C3CC3)O)O)Cc4cnc[nH]4)CS(=O)(=O)C(C)(C)C
Canonical_SMILES	O=C([C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1
InChI	1/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/f/h35-37H
InChI_3D	1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1
AuxInfo	1/1/N:21,22,23,1,12,2,3,13,14,4,5,15,16,17,18,24,26,25,6,27,7,8,19,20,28,9,31,29,30,32,10,11,33,34,35,37,36,42,43,38,39,40,41,44/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(42,43)/F:m/E:m/CRV:44.6/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;;s12;s12;s13;s14;;s17;s15s16;s17s18;;;;s8;s9;s19;;s10s24s27;s11s25;s20;s26;s30s31;s21s22s23;s6d7;s7s9;s10s29;s11s31;d10;d11;;;s30;s32;s27s33d40d41;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s35;s36;s37;s42;s43;/rC:-1.0232,8.029,0;-2.0019,7.8236,0;-.3516,7.2881,0;-2.3121,6.8675,0;-.6618,6.3319,0;;1.3131,.9519,0;-1.6437,6.1168,0;-.3065,.9519,0;-2.5696,3.2633,0;-3.16,1.8779,0;-4.9454,-2.9609,0;-4.3293,-2.1732,0;-5.9364,-2.8269,0;-4.708,-1.2421,0;-6.3151,-1.8958,0;-8.2827,3.6668,0;-9.2098,3.2922,0;-5.7029,-1.0986,0;-8.421,2.6745,0;-6.0657,5.449,0;-4.8058,6.0916,0;-5.4231,4.1892,0;-1.9523,5.1656,0;-1.2577,1.2606,0;-5.1627,.5659,0;-3.2121,4.5231,0;-2.261,4.2144,0;-2.2089,1.5692,0;-6.7564,2.1344,0;-4.8541,1.5171,0;-5.8053,1.8257,0;-5.1145,5.1404,0;1.0014,0,0;.5007,1.5426,0;-1.9002,2.5204,0;-3.9029,1.2084,0;-3.5477,3.055,0;-3.3683,2.8559,0;-4.472,3.8806,0;-3.8547,5.7829,0;-7.0651,1.1832,0;-5.4966,2.7769,0;-4.1633,4.8317,0;-.8688,8.5046,0;-2.336,8.1955,0;.1373,7.3929,0;-2.8014,6.7648,0;-.326,5.9615,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.0983,-3.4369,0;-4.5036,-3.195,0;-3.9946,-2.5446,0;-3.9056,-1.9076,0;-6.4251,-2.9325,0;-5.9168,-3.3265,0;-4.219,-1.1379,0;-4.7247,-.7423,0;-6.652,-1.5263,0;-6.738,-2.1626,0;-8.3868,4.1558,0;-7.783,3.6846,0;-9.5816,2.9579,0;-9.4747,3.7163,0;-6.1454,-.8658,0;-8.6559,2.2331,0;-6.22,4.9735,0;-5.9113,5.9246,0;-6.5413,5.6034,0;-5.2814,6.2459,0;-4.3303,5.9372,0;-4.6515,6.5672,0;-4.9476,4.0349,0;-5.8987,4.3435,0;-5.5775,3.7136,0;-2.4279,5.3199,0;-1.4767,5.0113,0;-1.412,.785,0;-1.1034,1.7361,0;-5.6383,.7202,0;-4.6872,.4116,0;-3.0578,4.9987,0;-3.3665,4.0475,0;-1.7854,4.0601,0;-2.3632,1.0936,0;-6.6021,2.61,0;-4.6998,1.9927,0;-5.9596,1.3501,0;.4999,2.0426,0;-1.4112,2.6245,0;-3.7988,.7194,0;-7.5541,1.0791,0;-5.0076,2.8811,0;
Duplicates	DB00212
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00212.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00212.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00212.sdf