CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02477_p7 (2750)

Formula C₃₃H₅₃N₆O₄

MW 597.82

InChIKey WHLPIOSHBKQGHA-LOQPICMJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 96

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 98

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.2

logP 3.3903

PSA 152.99

MR 170.873

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.70737

PM7_Total_Energy_ev -7063.78036

PM7_Electronic_Energy_ev -76892.93459

PM7_Dipole_Debye 7.96488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.707

PM7_LUMO_Energy_ev -2.974

PM7_COSMO_Area_square_ang 625.48

PM7_COSMO_Volue_cubic_ang 777.55

PM7_Electron_Affinity_ev 2.974

PM7_Ionization_Energy_ev 10.707

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -6.8405

PM7_Electronigativity_ev 6.8405

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 6.05100740333635

OPENEYE_Name [(5~{S})-6-(2-cyclohexylethylamino)-5-[[(2~{S})-3-hydroxy-2-[[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetyl]amino]propanoyl]amino]-6-oxo-hexyl]ammonium

SMILES c1cc(ccc1CC(=O)NC(C(=O)NC(C(=O)NCCC2CCCCC2)CCCC[NH3+])CO)CCCCn3ccnc3C

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)NCCC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccc(cc1)CCCCn1ccnc1C)CO

InChI 1/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/p+1/fC33H53N6O4/h34,36-38H/q+1

InChI_3D 1S/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/p+1/t29-,30-/m0/s1

AuxInfo 1/1/N:19,13,14,15,24,23,26,25,16,17,21,27,3,4,1,2,22,30,29,5,28,6,20,31,9,18,8,7,32,33,10,11,12,36,34,37,38,39,35,43,40,41,42/E:(3,4)(9,10)(13,14)(15,16)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;;;;s13;s13;s14;s15;s16s17;s9;s7s10;s8;s18;s21;;s23;s24;s24;s25;s22;s26;;s11s27;s12s31;s5d9;s6s9s28;s30;s11s29;s10s33;s12s32;d10;d11;d12;s31;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s36;s36;s37;s38;s39;s43;s36;/rC:1.3582,8.0568,0;-.3768,8.0542,0;1.3598,7.0516,0;-.3752,7.049,0;;-.3065,.9519,0;.49,8.553,0;.4931,6.5426,0;1.3131,.9519,0;.4869,10.553,0;-2.8842,13.9139,0;-1.3814,12.0501,0;-7.6767,10.641,0;-6.692,10.8153,0;-8.3244,11.403,0;-6.3515,11.761,0;-7.984,12.3487,0;-6.9958,12.5326,0;2.2646,1.2597,0;.4885,9.553,0;.4946,5.5426,0;-5.4816,13.4099,0;.4961,4.5426,0;-2.8797,10.9139,0;.4976,3.5426,0;-2.8781,9.9139,0;-2.8812,11.9139,0;.4992,2.5426,0;-4.6163,13.9112,0;-2.8766,8.9139,0;.6186,12.0532,0;-2.8827,12.9139,0;-.3814,12.0517,0;1.0014,0,0;.5007,1.5426,0;-2.8751,7.9139,0;-3.751,14.4125,0;-.3799,11.0517,0;-1.8827,12.9154,0;1.3522,11.0543,0;-2.019,14.4152,0;-1.8801,11.1833,0;1.6186,12.0547,0;1.7905,8.3081,0;-.8098,8.3041,0;1.7939,6.8036,0;-.8086,6.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;-8.1086,10.3891,0;-7.5046,10.1716,0;-6.6912,10.3153,0;-6.1994,10.7297,0;-8.7586,11.651,0;-8.6438,11.0182,0;-5.9181,11.5117,0;-6.03,12.1439,0;-7.9877,12.8487,0;-8.4768,12.4329,0;-7.1693,13.0015,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.0115,9.5522,0;.9885,9.5538,0;.9946,5.5434,0;-.0054,5.5418,0;-5.2309,12.9773,0;-5.7322,13.8425,0;.9961,4.5434,0;-.0039,4.5418,0;-3.3797,10.9131,0;-2.3797,10.9146,0;.9976,3.5434,0;-.0024,3.5418,0;-2.3781,9.9146,0;-3.3781,9.9131,0;-3.3812,11.9131,0;-2.3812,11.9146,0;.9992,2.5434,0;-.0008,2.5418,0;-4.3656,13.4786,0;-4.867,14.3438,0;-2.3766,8.9146,0;-3.3766,8.9131,0;.6178,12.5532,0;.6194,11.5532,0;-3.3827,12.9131,0;-.3822,12.5517,0;-2.3751,7.9146,0;-3.3751,7.9131,0;-3.7518,14.9125,0;-.8125,10.801,0;-1.6334,13.3488,0;1.8679,12.4881,0;-2.8743,7.4139,0;

Duplicates DB02477_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02477_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02477_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02477_p7.sdf

Formula	C₃₃H₅₃N₆O₄
MW	597.82
InChIKey	WHLPIOSHBKQGHA-LOQPICMJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	96
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	98
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.2
logP	3.3903
PSA	152.99
MR	170.873
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.70737
PM7_Total_Energy_ev	-7063.78036
PM7_Electronic_Energy_ev	-76892.93459
PM7_Dipole_Debye	7.96488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.707
PM7_LUMO_Energy_ev	-2.974
PM7_COSMO_Area_square_ang	625.48
PM7_COSMO_Volue_cubic_ang	777.55
PM7_Electron_Affinity_ev	2.974
PM7_Ionization_Energy_ev	10.707
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-6.8405
PM7_Electronigativity_ev	6.8405
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	6.05100740333635
OPENEYE_Name	[(5~{S})-6-(2-cyclohexylethylamino)-5-[[(2~{S})-3-hydroxy-2-[[2-[4-[4-(2-methylimidazol-1-yl)butyl]phenyl]acetyl]amino]propanoyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1cc(ccc1CC(=O)NC(C(=O)NC(C(=O)NCCC2CCCCC2)CCCC[NH3+])CO)CCCCn3ccnc3C
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)NCCC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccc(cc1)CCCCn1ccnc1C)CO
InChI	1/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/p+1/fC33H53N6O4/h34,36-38H/q+1
InChI_3D	1S/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/p+1/t29-,30-/m0/s1
AuxInfo	1/1/N:19,13,14,15,24,23,26,25,16,17,21,27,3,4,1,2,22,30,29,5,28,6,20,31,9,18,8,7,32,33,10,11,12,36,34,37,38,39,35,43,40,41,42/E:(3,4)(9,10)(13,14)(15,16)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;;;;s13;s13;s14;s15;s16s17;s9;s7s10;s8;s18;s21;;s23;s24;s24;s25;s22;s26;;s11s27;s12s31;s5d9;s6s9s28;s30;s11s29;s10s33;s12s32;d10;d11;d12;s31;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s36;s36;s37;s38;s39;s43;s36;/rC:1.3582,8.0568,0;-.3768,8.0542,0;1.3598,7.0516,0;-.3752,7.049,0;;-.3065,.9519,0;.49,8.553,0;.4931,6.5426,0;1.3131,.9519,0;.4869,10.553,0;-2.8842,13.9139,0;-1.3814,12.0501,0;-7.6767,10.641,0;-6.692,10.8153,0;-8.3244,11.403,0;-6.3515,11.761,0;-7.984,12.3487,0;-6.9958,12.5326,0;2.2646,1.2597,0;.4885,9.553,0;.4946,5.5426,0;-5.4816,13.4099,0;.4961,4.5426,0;-2.8797,10.9139,0;.4976,3.5426,0;-2.8781,9.9139,0;-2.8812,11.9139,0;.4992,2.5426,0;-4.6163,13.9112,0;-2.8766,8.9139,0;.6186,12.0532,0;-2.8827,12.9139,0;-.3814,12.0517,0;1.0014,0,0;.5007,1.5426,0;-2.8751,7.9139,0;-3.751,14.4125,0;-.3799,11.0517,0;-1.8827,12.9154,0;1.3522,11.0543,0;-2.019,14.4152,0;-1.8801,11.1833,0;1.6186,12.0547,0;1.7905,8.3081,0;-.8098,8.3041,0;1.7939,6.8036,0;-.8086,6.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;-8.1086,10.3891,0;-7.5046,10.1716,0;-6.6912,10.3153,0;-6.1994,10.7297,0;-8.7586,11.651,0;-8.6438,11.0182,0;-5.9181,11.5117,0;-6.03,12.1439,0;-7.9877,12.8487,0;-8.4768,12.4329,0;-7.1693,13.0015,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.0115,9.5522,0;.9885,9.5538,0;.9946,5.5434,0;-.0054,5.5418,0;-5.2309,12.9773,0;-5.7322,13.8425,0;.9961,4.5434,0;-.0039,4.5418,0;-3.3797,10.9131,0;-2.3797,10.9146,0;.9976,3.5434,0;-.0024,3.5418,0;-2.3781,9.9146,0;-3.3781,9.9131,0;-3.3812,11.9131,0;-2.3812,11.9146,0;.9992,2.5434,0;-.0008,2.5418,0;-4.3656,13.4786,0;-4.867,14.3438,0;-2.3766,8.9146,0;-3.3766,8.9131,0;.6178,12.5532,0;.6194,11.5532,0;-3.3827,12.9131,0;-.3822,12.5517,0;-2.3751,7.9146,0;-3.3751,7.9131,0;-3.7518,14.9125,0;-.8125,10.801,0;-1.6334,13.3488,0;1.8679,12.4881,0;-2.8743,7.4139,0;
Duplicates	DB02477_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02477_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02477_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02477_p7.sdf