CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16037_p7 (12753)

Formula C₃₅H₄₈N₅O₆

MW 634.79

InChIKey HTLWMOKBJQKDIJ-ISEYHNCMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 94

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.83

logP 4.0383

PSA 116.09

MR 194.722

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.18188

PM7_Total_Energy_ev -7644.86074

PM7_Electronic_Energy_ev -89697.33331

PM7_Dipole_Debye 18.92046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.351

PM7_LUMO_Energy_ev -3.251

PM7_COSMO_Area_square_ang 587.24

PM7_COSMO_Volue_cubic_ang 775.07

PM7_Electron_Affinity_ev 3.251

PM7_Ionization_Energy_ev 10.351

PM7_Energy_Gap_ev 7.1

PM7_Global_Hardness_ev 3.55

PM7_Global_Softness_ev 0.28169014084507044

PM7_Chemical_Potential_ev -6.801

PM7_Electronigativity_ev 6.801

PM7_Back_Donation_Energy_ev -0.8875

PM7_Electrophilicity_ev 6.514591690140845

OPENEYE_Name [(1~{R})-1-[(4-hydroxy-3,5-dimethyl-phenyl)methyl]-2-(4-morpholin-4-ium-4-yl-1-piperidyl)-2-oxo-ethyl] 4-(2-oxo-4,5-dihydro-1~{H}-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

SMILES c1ccc2c(c1)CCN(C(=O)N2)C3CCN(CC3)C(=O)OC(C(=O)N4CCC(CC4)[NH+]5CCOCC5)Cc6cc(c(c(c6)C)O)C

Canonical_SMILES O=C(N1CC[C@H](CC1)N1CCc2c(NC1=O)cccc2)O[C@@H](C(=O)N1CC[C@H](CC1)[NH+]1CCOCC1)Cc1cc(C)c(c(c1)C)O

InChI 1/C35H47N5O6/c1-24-21-26(22-25(2)32(24)41)23-31(33(42)38-12-8-28(9-13-38)37-17-19-45-20-18-37)46-35(44)39-14-10-29(11-15-39)40-16-7-27-5-3-4-6-30(27)36-34(40)43/h3-6,21-22,28-29,31,41H,7-20,23H2,1-2H3,(H,36,43)/p+1/fC35H48N5O6/h36-37H/q+1

InChI_3D 1S/C35H47N5O6/c1-24-21-26(22-25(2)32(24)41)23-31(33(42)38-12-8-28(9-13-38)37-17-19-45-20-18-37)46-35(44)39-14-10-29(11-15-39)40-16-7-27-5-3-4-6-30(27)36-34(40)43/h3-6,21-22,28-29,31,41H,7-20,23H2,1-2H3,(H,36,43)/p+1/t31-/m1/s1

AuxInfo 1/1/N:32,33,1,2,3,4,16,17,18,19,20,22,23,24,25,21,26,27,28,29,5,6,34,9,10,8,7,31,30,11,35,12,14,13,15,36,40,38,39,37,45,42,41,43,44,46/E:(1,2)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(24,25)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s5;d6;d4s7;d9s10;;;;s7;;;;;s16;s17;s18;s19;s20;;;s26;s27;s19s20;s17s18;s9;s10;s8;s14s34;s11s13;s13s21s30;s14s22s23;s15s24s25;s26s27s31;d13;d14;d15;s28s29;s12;s15s35;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s36;s45;s40;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;3.0837,-1.0052,0;-3.7179,-6.0289,0;-2.3869,-4.9159,0;2.222,.5029,0;-3.3716,-5.0907,0;-3.0731,-6.8,0;-1.7421,-5.687,0;2.2192,-.5026,0;-2.0819,-6.633,0;.436,-.9143,0;-5.296,-2.7893,0;-4.0594,-1.9299,0;1.429,1.1418,0;-7.9207,-2.3669,0;-7.6223,-4.0761,0;-2.6881,.3476,0;-1.5752,-.9834,0;.4384,.9159,0;-6.9304,-2.194,0;-6.6321,-3.9032,0;-3.4593,-.2972,0;-2.3463,-1.6282,0;-9.7309,-5.5848,0;-10.0293,-3.8756,0;-10.7211,-5.7576,0;-11.0195,-4.0485,0;-1.75,.0013,0;-8.2616,-3.307,0;-3.4195,-7.7381,0;-.7575,-5.5121,0;-4.013,-4.3236,0;-4.6545,-3.5565,0;1.4241,-1.1362,0;;-6.2811,-2.9613,0;-3.2922,-1.2884,0;-9.39,-4.6446,0;-.1876,-1.696,0;-4.9524,-1.8502,0;-4.9985,-1.5863,0;-11.3705,-4.9904,0;-1.4404,-7.4001,0;-3.8874,-2.915,0;4.3936,.7462,0;4.3887,-.7594,0;3.0902,1.506,0;3.0816,-1.5052,0;-4.2106,-6.1141,0;-2.2158,-4.4461,0;1.2129,1.5927,0;1.821,1.4522,0;-8.4131,-2.2802,0;-7.9203,-1.8669,0;-7.4525,-4.5464,0;-8.0562,-4.3245,0;-2.4366,.7797,0;-3.0703,.67,0;-1.3255,-1.4166,0;-1.1054,-.8122,0;-.0492,1.0264,0;.4381,1.4159,0;-7.1016,-1.7242,0;-6.498,-1.9431,0;-6.1402,-3.9928,0;-6.6339,-4.4032,0;-3.7077,.1367,0;-3.9301,-.4656,0;-2.5953,-2.0618,0;-1.9632,-1.9495,0;-9.2385,-5.6715,0;-9.7313,-6.0848,0;-10.199,-3.4053,0;-9.5954,-3.6272,0;-10.55,-6.2274,0;-11.1536,-6.0086,0;-11.5114,-3.9589,0;-11.0177,-3.5485,0;-1.6619,.4934,0;-8.6944,-3.0567,0;-2.9504,-7.9113,0;-3.8885,-7.5649,0;-3.5927,-8.2071,0;-.6701,-6.0044,0;-.845,-5.0198,0;-.2652,-5.4247,0;-4.3966,-4.6443,0;-3.6295,-4.0028,0;-5.0381,-3.8772,0;1.5361,-1.6235,0;-1.6122,-7.8697,0;-8.9572,-4.8949,0;

Duplicates DB16037_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16037_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16037_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16037_p7.sdf

Formula	C₃₅H₄₈N₅O₆
MW	634.79
InChIKey	HTLWMOKBJQKDIJ-ISEYHNCMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	94
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.83
logP	4.0383
PSA	116.09
MR	194.722
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.18188
PM7_Total_Energy_ev	-7644.86074
PM7_Electronic_Energy_ev	-89697.33331
PM7_Dipole_Debye	18.92046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.351
PM7_LUMO_Energy_ev	-3.251
PM7_COSMO_Area_square_ang	587.24
PM7_COSMO_Volue_cubic_ang	775.07
PM7_Electron_Affinity_ev	3.251
PM7_Ionization_Energy_ev	10.351
PM7_Energy_Gap_ev	7.1
PM7_Global_Hardness_ev	3.55
PM7_Global_Softness_ev	0.28169014084507044
PM7_Chemical_Potential_ev	-6.801
PM7_Electronigativity_ev	6.801
PM7_Back_Donation_Energy_ev	-0.8875
PM7_Electrophilicity_ev	6.514591690140845
OPENEYE_Name	[(1~{R})-1-[(4-hydroxy-3,5-dimethyl-phenyl)methyl]-2-(4-morpholin-4-ium-4-yl-1-piperidyl)-2-oxo-ethyl] 4-(2-oxo-4,5-dihydro-1~{H}-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
SMILES	c1ccc2c(c1)CCN(C(=O)N2)C3CCN(CC3)C(=O)OC(C(=O)N4CCC(CC4)[NH+]5CCOCC5)Cc6cc(c(c(c6)C)O)C
Canonical_SMILES	O=C(N1CC[C@H](CC1)N1CCc2c(NC1=O)cccc2)O[C@@H](C(=O)N1CC[C@H](CC1)[NH+]1CCOCC1)Cc1cc(C)c(c(c1)C)O
InChI	1/C35H47N5O6/c1-24-21-26(22-25(2)32(24)41)23-31(33(42)38-12-8-28(9-13-38)37-17-19-45-20-18-37)46-35(44)39-14-10-29(11-15-39)40-16-7-27-5-3-4-6-30(27)36-34(40)43/h3-6,21-22,28-29,31,41H,7-20,23H2,1-2H3,(H,36,43)/p+1/fC35H48N5O6/h36-37H/q+1
InChI_3D	1S/C35H47N5O6/c1-24-21-26(22-25(2)32(24)41)23-31(33(42)38-12-8-28(9-13-38)37-17-19-45-20-18-37)46-35(44)39-14-10-29(11-15-39)40-16-7-27-5-3-4-6-30(27)36-34(40)43/h3-6,21-22,28-29,31,41H,7-20,23H2,1-2H3,(H,36,43)/p+1/t31-/m1/s1
AuxInfo	1/1/N:32,33,1,2,3,4,16,17,18,19,20,22,23,24,25,21,26,27,28,29,5,6,34,9,10,8,7,31,30,11,35,12,14,13,15,36,40,38,39,37,45,42,41,43,44,46/E:(1,2)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(24,25)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s5;d6;d4s7;d9s10;;;;s7;;;;;s16;s17;s18;s19;s20;;;s26;s27;s19s20;s17s18;s9;s10;s8;s14s34;s11s13;s13s21s30;s14s22s23;s15s24s25;s26s27s31;d13;d14;d15;s28s29;s12;s15s35;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s36;s45;s40;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;3.0837,-1.0052,0;-3.7179,-6.0289,0;-2.3869,-4.9159,0;2.222,.5029,0;-3.3716,-5.0907,0;-3.0731,-6.8,0;-1.7421,-5.687,0;2.2192,-.5026,0;-2.0819,-6.633,0;.436,-.9143,0;-5.296,-2.7893,0;-4.0594,-1.9299,0;1.429,1.1418,0;-7.9207,-2.3669,0;-7.6223,-4.0761,0;-2.6881,.3476,0;-1.5752,-.9834,0;.4384,.9159,0;-6.9304,-2.194,0;-6.6321,-3.9032,0;-3.4593,-.2972,0;-2.3463,-1.6282,0;-9.7309,-5.5848,0;-10.0293,-3.8756,0;-10.7211,-5.7576,0;-11.0195,-4.0485,0;-1.75,.0013,0;-8.2616,-3.307,0;-3.4195,-7.7381,0;-.7575,-5.5121,0;-4.013,-4.3236,0;-4.6545,-3.5565,0;1.4241,-1.1362,0;;-6.2811,-2.9613,0;-3.2922,-1.2884,0;-9.39,-4.6446,0;-.1876,-1.696,0;-4.9524,-1.8502,0;-4.9985,-1.5863,0;-11.3705,-4.9904,0;-1.4404,-7.4001,0;-3.8874,-2.915,0;4.3936,.7462,0;4.3887,-.7594,0;3.0902,1.506,0;3.0816,-1.5052,0;-4.2106,-6.1141,0;-2.2158,-4.4461,0;1.2129,1.5927,0;1.821,1.4522,0;-8.4131,-2.2802,0;-7.9203,-1.8669,0;-7.4525,-4.5464,0;-8.0562,-4.3245,0;-2.4366,.7797,0;-3.0703,.67,0;-1.3255,-1.4166,0;-1.1054,-.8122,0;-.0492,1.0264,0;.4381,1.4159,0;-7.1016,-1.7242,0;-6.498,-1.9431,0;-6.1402,-3.9928,0;-6.6339,-4.4032,0;-3.7077,.1367,0;-3.9301,-.4656,0;-2.5953,-2.0618,0;-1.9632,-1.9495,0;-9.2385,-5.6715,0;-9.7313,-6.0848,0;-10.199,-3.4053,0;-9.5954,-3.6272,0;-10.55,-6.2274,0;-11.1536,-6.0086,0;-11.5114,-3.9589,0;-11.0177,-3.5485,0;-1.6619,.4934,0;-8.6944,-3.0567,0;-2.9504,-7.9113,0;-3.8885,-7.5649,0;-3.5927,-8.2071,0;-.6701,-6.0044,0;-.845,-5.0198,0;-.2652,-5.4247,0;-4.3966,-4.6443,0;-3.6295,-4.0028,0;-5.0381,-3.8772,0;1.5361,-1.6235,0;-1.6122,-7.8697,0;-8.9572,-4.8949,0;
Duplicates	DB16037_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16037_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16037_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16037_p7.sdf