CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09238_s0_p7 (8896)

Formula C₃₅H₃₉N₄O₆

MW 611.72

InChIKey ANEBWFXPVPTEET-NYJCESGYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.06

logP 5.895

PSA 118.13

MR 184.811

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.7918

PM7_Total_Energy_ev -7332.15432

PM7_Electronic_Energy_ev -82329.72809

PM7_Dipole_Debye 13.46667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.546

PM7_LUMO_Energy_ev -3.342

PM7_COSMO_Area_square_ang 556.55

PM7_COSMO_Volue_cubic_ang 761.76

PM7_Electron_Affinity_ev 3.342

PM7_Ionization_Energy_ev 10.546

PM7_Energy_Gap_ev 7.204

PM7_Global_Hardness_ev 3.602

PM7_Global_Softness_ev 0.277623542476402

PM7_Chemical_Potential_ev -6.944

PM7_Electronigativity_ev 6.944

PM7_Back_Donation_Energy_ev -0.9005

PM7_Electrophilicity_ev 6.693383675735703

OPENEYE_Name ~{O}5-[2-(4-benzhydrylpiperazin-4-ium-1-yl)ethyl] ~{O}3-methyl (4~{R})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

SMILES c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCOC(=O)C4=C(NC(=C(C4c5cccc(c5)N(=O)=O)C(=O)OC)C)C

Canonical_SMILES COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)N(=O)=O)C(=O)OCCN1CC[N@H+](CC1)C(c1ccccc1)c1ccccc1)C

InChI 1/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3/p+1/fC35H39N4O6/h38H/q+1

InChI_3D 1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3/p+1/t32-/m1/s1

AuxInfo 1/1/N:30,31,32,1,2,3,4,5,6,7,9,10,11,12,8,13,25,26,27,28,33,34,14,21,22,16,17,15,18,19,20,29,35,23,24,36,37,38,39,40,41,42,43,44,45/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(26,27)(42,43)/F:m/E:m/CRV:39.5/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;;;d19;d20;s19;s20;;;s25;s26;s15s19s20;s21;s22;;;s33;s16s17;s21s22;s25s26s33;s27s28s35;s18;d23;d24;d39;d39;s23s32;s24s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s36;s38;/rC:12.3611,-1.057,0;9.3129,-5.4147,0;12.0222,-1.9978,0;11.7202,-.2893,0;8.372,-5.0758,0;10.0805,-4.7737,0;2.7542,-1.9343,0;2.1088,-1.1704,0;11.0324,-2.1728,0;10.7303,-.4644,0;8.197,-4.086,0;9.9055,-3.7839,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;10.3814,-1.407,0;8.9628,-3.435,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;6.0608,-.5076,0;5.1912,-2.0088,0;6.9305,-1.0115,0;6.0609,-2.5126,0;;-2.3856,2.3732,0;1.735,2.0001,0;-2.5966,-1.505,0;4.3301,-.5075,0;3.4648,-.0063,0;8.6581,-1.7117,0;0,2.0104,0;5.1954,-1.0088,0;6.9349,-2.0164,0;1.0806,-3.9997,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7237,-4.7655,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;12.8535,-.9699,0;9.3999,-5.907,0;12.3444,-2.3802,0;11.8916,.1803,0;7.9896,-5.3979,0;10.5502,-4.9452,0;3.2465,-1.8465,0;2.2796,-.7005,0;10.863,-2.6433,0;10.4099,-.0805,0;7.7266,-3.9166,0;10.2893,-3.4634,0;2.7336,-3.2609,0;.2876,-2.372,0;5.7393,-.1247,0;6.3824,-.1248,0;5.0191,-2.4782,0;4.6991,-1.9203,0;7.1013,-.5415,0;7.4231,-1.0971,0;6.3803,-2.8973,0;5.7383,-2.8945,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;4.5808,-.0749,0;4.0795,-.9402,0;3.2142,-.4389,0;3.7155,.4264,0;8.5711,-1.2193,0;0,2.5104,0;7.1043,-2.4868,0;

Duplicates DB09238_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09238_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09238_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09238_s0_p7.sdf

Formula	C₃₅H₃₉N₄O₆
MW	611.72
InChIKey	ANEBWFXPVPTEET-NYJCESGYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.06
logP	5.895
PSA	118.13
MR	184.811
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.7918
PM7_Total_Energy_ev	-7332.15432
PM7_Electronic_Energy_ev	-82329.72809
PM7_Dipole_Debye	13.46667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.546
PM7_LUMO_Energy_ev	-3.342
PM7_COSMO_Area_square_ang	556.55
PM7_COSMO_Volue_cubic_ang	761.76
PM7_Electron_Affinity_ev	3.342
PM7_Ionization_Energy_ev	10.546
PM7_Energy_Gap_ev	7.204
PM7_Global_Hardness_ev	3.602
PM7_Global_Softness_ev	0.277623542476402
PM7_Chemical_Potential_ev	-6.944
PM7_Electronigativity_ev	6.944
PM7_Back_Donation_Energy_ev	-0.9005
PM7_Electrophilicity_ev	6.693383675735703
OPENEYE_Name	~{O}5-[2-(4-benzhydrylpiperazin-4-ium-1-yl)ethyl] ~{O}3-methyl (4~{R})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCOC(=O)C4=C(NC(=C(C4c5cccc(c5)N(=O)=O)C(=O)OC)C)C
Canonical_SMILES	COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)N(=O)=O)C(=O)OCCN1CC[N@H+](CC1)C(c1ccccc1)c1ccccc1)C
InChI	1/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3/p+1/fC35H39N4O6/h38H/q+1
InChI_3D	1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3/p+1/t32-/m1/s1
AuxInfo	1/1/N:30,31,32,1,2,3,4,5,6,7,9,10,11,12,8,13,25,26,27,28,33,34,14,21,22,16,17,15,18,19,20,29,35,23,24,36,37,38,39,40,41,42,43,44,45/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(26,27)(42,43)/F:m/E:m/CRV:39.5/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;;;d19;d20;s19;s20;;;s25;s26;s15s19s20;s21;s22;;;s33;s16s17;s21s22;s25s26s33;s27s28s35;s18;d23;d24;d39;d39;s23s32;s24s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s36;s38;/rC:12.3611,-1.057,0;9.3129,-5.4147,0;12.0222,-1.9978,0;11.7202,-.2893,0;8.372,-5.0758,0;10.0805,-4.7737,0;2.7542,-1.9343,0;2.1088,-1.1704,0;11.0324,-2.1728,0;10.7303,-.4644,0;8.197,-4.086,0;9.9055,-3.7839,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;10.3814,-1.407,0;8.9628,-3.435,0;1.4222,-3.0599,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;6.0608,-.5076,0;5.1912,-2.0088,0;6.9305,-1.0115,0;6.0609,-2.5126,0;;-2.3856,2.3732,0;1.735,2.0001,0;-2.5966,-1.505,0;4.3301,-.5075,0;3.4648,-.0063,0;8.6581,-1.7117,0;0,2.0104,0;5.1954,-1.0088,0;6.9349,-2.0164,0;1.0806,-3.9997,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7237,-4.7655,0;.0959,-4.1739,0;-1.7313,-1.0038,0;2.5995,.495,0;12.8535,-.9699,0;9.3999,-5.907,0;12.3444,-2.3802,0;11.8916,.1803,0;7.9896,-5.3979,0;10.5502,-4.9452,0;3.2465,-1.8465,0;2.2796,-.7005,0;10.863,-2.6433,0;10.4099,-.0805,0;7.7266,-3.9166,0;10.2893,-3.4634,0;2.7336,-3.2609,0;.2876,-2.372,0;5.7393,-.1247,0;6.3824,-.1248,0;5.0191,-2.4782,0;4.6991,-1.9203,0;7.1013,-.5415,0;7.4231,-1.0971,0;6.3803,-2.8973,0;5.7383,-2.8945,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;-3.0293,-1.7556,0;4.5808,-.0749,0;4.0795,-.9402,0;3.2142,-.4389,0;3.7155,.4264,0;8.5711,-1.2193,0;0,2.5104,0;7.1043,-2.4868,0;
Duplicates	DB09238_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09238_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09238_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09238_s0_p7.sdf