CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08755 (8384)

Formula C₂₅H₃₆N₄O₄

MW 456.58

InChIKey MQWUTQCRGGBPBT-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 3.70218

PSA 103.69

MR 128.866

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.82588

PM7_Total_Energy_ev -5482.75807

PM7_Electronic_Energy_ev -54575.57226

PM7_Dipole_Debye 4.63049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev 0.011

PM7_COSMO_Area_square_ang 448.78

PM7_COSMO_Volue_cubic_ang 593.61

PM7_Electron_Affinity_ev -0.011

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 9.179

PM7_Global_Hardness_ev 4.5895

PM7_Global_Softness_ev 0.2178886588953045

PM7_Chemical_Potential_ev -4.5785

PM7_Electronigativity_ev 4.5785

PM7_Back_Donation_Energy_ev -1.147375

PM7_Electrophilicity_ev 2.283763182263863

OPENEYE_Name ~{N}-[(1~{S})-2-[[(1~{R})-2-benzyloxy-1-cyano-1-methyl-ethyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]morpholine-4-carboxamide

SMILES C(#N)C(C)(COCc1ccccc1)NC(=O)C(CC2CCCCC2)NC(=O)N3CCOCC3

Canonical_SMILES N#C[C@@](NC(=O)[C@@H](NC(=O)N1CCOCC1)CC1CCCCC1)(COCc1ccccc1)C

InChI 1/C25H36N4O4/c1-25(18-26,19-33-17-21-10-6-3-7-11-21)28-23(30)22(16-20-8-4-2-5-9-20)27-24(31)29-12-14-32-15-13-29/h3,6-7,10-11,20,22H,2,4-5,8-9,12-17,19H2,1H3,(H,27,31)(H,28,30)/f/h27-28H

InChI_3D 1S/C25H36N4O4/c1-25(18-26,19-33-17-21-10-6-3-7-11-21)28-23(30)22(16-20-8-4-2-5-9-20)27-24(31)29-12-14-32-15-13-29/h3,6-7,10-11,20,22H,2,4-5,8-9,12-17,19H2,1H3,(H,27,31)(H,28,30)/t22-,25+/m0/s1

AuxInfo 1/1/N:20,10,2,11,12,3,4,13,14,5,6,15,16,17,18,22,21,1,23,19,7,24,8,9,25,26,29,28,27,30,31,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;s10;s10;s11;s12;;;s15;s16;s13s14;;s7;s19;;s8s22;s1s20s23;t1;s9s15s16;s8s25;s9s24;d8;d9;s17s18;s21s23;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s29;/rC:.8675,-6.4975,0;6.8779,-5.4975,0;6.3804,-6.365,0;6.3804,-4.63,0;5.3752,-6.365,0;5.3752,-4.63,0;4.8675,-5.4975,0;.0015,-3.9975,0;.8675,-1.4975,0;-4.286,-1.7022,0;-3.3466,-1.3593,0;-4.4645,-2.6862,0;-2.5779,-2.0069,0;-3.6957,-3.3338,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-2.7485,-2.9975,0;-.1325,-5.4975,0;3.8675,-5.4975,0;-.9985,-2.9975,0;1.8675,-5.4975,0;.0015,-2.9975,0;.8675,-5.4975,0;.8675,-7.4975,0;.8675,-.4975,0;.8675,-4.4975,0;.0015,-1.9975,0;-.8645,-4.4975,0;1.7335,-1.9975,0;.8675,1.5129,0;2.8675,-5.4975,0;7.3779,-5.4975,0;6.631,-6.7976,0;6.631,-4.1973,0;5.1265,-6.7987,0;5.1265,-4.1962,0;-4.786,-1.7008,0;-4.3724,-1.2097,0;-3.5966,-.9263,0;-2.9633,-1.0383,0;-4.7158,-3.1185,0;-4.9337,-2.5134,0;-2.3279,-1.5739,0;-2.1077,-2.177,0;-3.4483,-3.7683,0;-4.08,-3.6537,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-2.6636,-3.4902,0;-.1325,-5.9975,0;-.1325,-4.9975,0;-.6325,-5.4975,0;3.8675,-5.9975,0;3.8675,-4.9975,0;-.9985,-2.4975,0;-.9985,-3.4975,0;1.8675,-4.9975,0;1.8675,-5.9975,0;.5015,-2.9975,0;1.3005,-4.2475,0;-.4315,-1.7475,0;

Duplicates DB08755

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08755.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08755.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08755.sdf

Formula	C₂₅H₃₆N₄O₄
MW	456.58
InChIKey	MQWUTQCRGGBPBT-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	3.70218
PSA	103.69
MR	128.866
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.82588
PM7_Total_Energy_ev	-5482.75807
PM7_Electronic_Energy_ev	-54575.57226
PM7_Dipole_Debye	4.63049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	0.011
PM7_COSMO_Area_square_ang	448.78
PM7_COSMO_Volue_cubic_ang	593.61
PM7_Electron_Affinity_ev	-0.011
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	9.179
PM7_Global_Hardness_ev	4.5895
PM7_Global_Softness_ev	0.2178886588953045
PM7_Chemical_Potential_ev	-4.5785
PM7_Electronigativity_ev	4.5785
PM7_Back_Donation_Energy_ev	-1.147375
PM7_Electrophilicity_ev	2.283763182263863
OPENEYE_Name	~{N}-[(1~{S})-2-[[(1~{R})-2-benzyloxy-1-cyano-1-methyl-ethyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]morpholine-4-carboxamide
SMILES	C(#N)C(C)(COCc1ccccc1)NC(=O)C(CC2CCCCC2)NC(=O)N3CCOCC3
Canonical_SMILES	N#C[C@@](NC(=O)[C@@H](NC(=O)N1CCOCC1)CC1CCCCC1)(COCc1ccccc1)C
InChI	1/C25H36N4O4/c1-25(18-26,19-33-17-21-10-6-3-7-11-21)28-23(30)22(16-20-8-4-2-5-9-20)27-24(31)29-12-14-32-15-13-29/h3,6-7,10-11,20,22H,2,4-5,8-9,12-17,19H2,1H3,(H,27,31)(H,28,30)/f/h27-28H
InChI_3D	1S/C25H36N4O4/c1-25(18-26,19-33-17-21-10-6-3-7-11-21)28-23(30)22(16-20-8-4-2-5-9-20)27-24(31)29-12-14-32-15-13-29/h3,6-7,10-11,20,22H,2,4-5,8-9,12-17,19H2,1H3,(H,27,31)(H,28,30)/t22-,25+/m0/s1
AuxInfo	1/1/N:20,10,2,11,12,3,4,13,14,5,6,15,16,17,18,22,21,1,23,19,7,24,8,9,25,26,29,28,27,30,31,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;s10;s10;s11;s12;;;s15;s16;s13s14;;s7;s19;;s8s22;s1s20s23;t1;s9s15s16;s8s25;s9s24;d8;d9;s17s18;s21s23;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s29;/rC:.8675,-6.4975,0;6.8779,-5.4975,0;6.3804,-6.365,0;6.3804,-4.63,0;5.3752,-6.365,0;5.3752,-4.63,0;4.8675,-5.4975,0;.0015,-3.9975,0;.8675,-1.4975,0;-4.286,-1.7022,0;-3.3466,-1.3593,0;-4.4645,-2.6862,0;-2.5779,-2.0069,0;-3.6957,-3.3338,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-2.7485,-2.9975,0;-.1325,-5.4975,0;3.8675,-5.4975,0;-.9985,-2.9975,0;1.8675,-5.4975,0;.0015,-2.9975,0;.8675,-5.4975,0;.8675,-7.4975,0;.8675,-.4975,0;.8675,-4.4975,0;.0015,-1.9975,0;-.8645,-4.4975,0;1.7335,-1.9975,0;.8675,1.5129,0;2.8675,-5.4975,0;7.3779,-5.4975,0;6.631,-6.7976,0;6.631,-4.1973,0;5.1265,-6.7987,0;5.1265,-4.1962,0;-4.786,-1.7008,0;-4.3724,-1.2097,0;-3.5966,-.9263,0;-2.9633,-1.0383,0;-4.7158,-3.1185,0;-4.9337,-2.5134,0;-2.3279,-1.5739,0;-2.1077,-2.177,0;-3.4483,-3.7683,0;-4.08,-3.6537,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-2.6636,-3.4902,0;-.1325,-5.9975,0;-.1325,-4.9975,0;-.6325,-5.4975,0;3.8675,-5.9975,0;3.8675,-4.9975,0;-.9985,-2.4975,0;-.9985,-3.4975,0;1.8675,-4.9975,0;1.8675,-5.9975,0;.5015,-2.9975,0;1.3005,-4.2475,0;-.4315,-1.7475,0;
Duplicates	DB08755
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08755.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08755.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08755.sdf