CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09238_s0_p0 (8895)

Formula C₃₅H₃₈N₄O₆

MW 610.71

InChIKey ANEBWFXPVPTEET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.06

logP 5.6808

PSA 116.93

MR 183.849

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.37356

PM7_Total_Energy_ev -7324.27077

PM7_Electronic_Energy_ev -82121.7751

PM7_Dipole_Debye 6.65133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 558

PM7_COSMO_Volue_cubic_ang 758.92

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 2.9247599648300118

OPENEYE_Name ~{O}5-[2-(4-benzhydrylpiperazin-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)N3CCN(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)OCCN1CCN(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

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/t32-/m1/s1

AuxInfo 1/0/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)/CRV:39.5/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.703,-4.7785,0;6.5642,-6.1475,0;10.8377,-5.2798,0;11.7074,-3.7785,0;6.0629,-5.2821,0;7.5642,-6.1518,0;2.7542,-1.9343,0;2.1088,-1.1704,0;9.9679,-4.7759,0;10.8376,-3.2746,0;6.5668,-4.4123,0;8.0681,-5.282,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;9.9634,-3.7708,0;7.5719,-4.4079,0;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;8.4491,-2.8936,0;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;12.1357,-5.0292,0;6.3136,-6.5801,0;10.8377,-5.7798,0;12.1411,-3.5298,0;5.5629,-5.2821,0;7.813,-6.5856,0;3.2465,-1.8465,0;2.2796,-.7005,0;9.5353,-5.0266,0;10.8398,-2.7746,0;6.3162,-3.9797,0;8.5681,-5.2842,0;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;8.6998,-2.461,0;0,2.5104,0;

Duplicates DB09238_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09238_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09238_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09238_s0_p0.sdf

Formula	C₃₅H₃₈N₄O₆
MW	610.71
InChIKey	ANEBWFXPVPTEET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.06
logP	5.6808
PSA	116.93
MR	183.849
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.37356
PM7_Total_Energy_ev	-7324.27077
PM7_Electronic_Energy_ev	-82121.7751
PM7_Dipole_Debye	6.65133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	558
PM7_COSMO_Volue_cubic_ang	758.92
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	2.9247599648300118
OPENEYE_Name	~{O}5-[2-(4-benzhydrylpiperazin-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)N3CCN(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)OCCN1CCN(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
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/t32-/m1/s1
AuxInfo	1/0/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)/CRV:39.5/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.703,-4.7785,0;6.5642,-6.1475,0;10.8377,-5.2798,0;11.7074,-3.7785,0;6.0629,-5.2821,0;7.5642,-6.1518,0;2.7542,-1.9343,0;2.1088,-1.1704,0;9.9679,-4.7759,0;10.8376,-3.2746,0;6.5668,-4.4123,0;8.0681,-5.282,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;9.9634,-3.7708,0;7.5719,-4.4079,0;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;8.4491,-2.8936,0;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;12.1357,-5.0292,0;6.3136,-6.5801,0;10.8377,-5.7798,0;12.1411,-3.5298,0;5.5629,-5.2821,0;7.813,-6.5856,0;3.2465,-1.8465,0;2.2796,-.7005,0;9.5353,-5.0266,0;10.8398,-2.7746,0;6.3162,-3.9797,0;8.5681,-5.2842,0;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;8.6998,-2.461,0;0,2.5104,0;
Duplicates	DB09238_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09238_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09238_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09238_s0_p0.sdf