CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09230_s0_p0_t1 (8886)

Formula C₃₃H₃₆N₄O₆

MW 584.67

InChIKey ZKFQEACEUNWPMT-WBEZEFTJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.44

logP 4.9818

PSA 142.53

MR 172.352

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 288.83025

PM7_Total_Energy_ev -7035.79001

PM7_Electronic_Energy_ev -76835.87491

PM7_Dipole_Debye 23.27475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.046

PM7_LUMO_Energy_ev -7.352

PM7_COSMO_Area_square_ang 544.92

PM7_COSMO_Volue_cubic_ang 712.98

PM7_Electron_Affinity_ev 7.352

PM7_Ionization_Energy_ev 14.046

PM7_Energy_Gap_ev 6.694

PM7_Global_Hardness_ev 3.347

PM7_Global_Softness_ev 0.2987750224081267

PM7_Chemical_Potential_ev -10.699

PM7_Electronigativity_ev 10.699

PM7_Back_Donation_Energy_ev -0.83675

PM7_Electrophilicity_ev 17.100179414400955

OPENEYE_Name [(4~{S})-3-(1-benzhydrylazetidin-1-ium-3-yl)oxycarbonyl-5-isopropoxycarbonyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)[NH+]3CC(C3)OC(=O)C4=C(NC(=C(C4c5cccc(c5)N(=O)=O)C(=O)OC(C)C)C)[NH3+]

Canonical_SMILES CC(OC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)O[C@@H]1C[N@@H+](C1)C(c1ccccc1)c1ccccc1)[NH3+])C

InChI 1/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3/p+2/fC33H36N4O6/h34,36H/q+2

InChI_3D 1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3/p+2/t28-/m0/s1

AuxInfo 1/1/N:30,31,29,1,2,3,4,5,6,7,9,10,11,12,8,13,14,25,26,33,21,16,17,15,18,28,19,27,20,32,22,23,24,37,34,36,35,38,39,40,41,43,42/E:(1,2)(4,5)(6,7,8,9)(11,12,13,14)(18,19)(22,23)(40,41)/F:m/E:m/CRV:37.5/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;;;d19;d20;s19;s20;;;s15s19s20;s25s26;s21;;;s16s17;s30s31;s21s22;s18;s25s26s32;s22;d23;d24;d35;d35;s24s28;s23s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s33;s34;s36;s37;s37;s37;/rC:10.2484,-2.7803,0;8.8795,2.3585,0;10.2528,-1.7803,0;9.3831,-3.2816,0;7.8794,2.3628,0;9.3807,1.4931,0;2.7542,-1.9343,0;2.1088,-1.1704,0;9.383,-1.2764,0;8.5133,-2.7777,0;7.3756,1.493,0;8.8769,.6233,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;8.5088,-1.7726,0;7.8717,.6189,0;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;4.979,-.8834,0;4.615,.483,0;;4.1138,-.3822,0;-2.3856,2.3732,0;-3.0979,-.6397,0;-2.0954,-2.3703,0;6.9945,-.8954,0;-2.5966,-1.505,0;0,2.0104,0;1.0806,-3.9997,0;5.4803,-.0182,0;1.735,2.0001,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7237,-4.7655,0;.0959,-4.1739,0;2.5995,.495,0;-1.7313,-1.0038,0;10.6811,-3.0309,0;9.1301,2.7911,0;10.6865,-1.5316,0;9.3831,-3.7816,0;7.6307,2.7966,0;9.8807,1.4931,0;3.2465,-1.8465,0;2.2796,-.7005,0;9.3852,-.7764,0;8.0806,-3.0284,0;6.8756,1.4952,0;9.1275,.1907,0;2.7336,-3.2609,0;.2876,-2.372,0;4.7284,-1.3161,0;5.4117,-1.1341,0;4.8657,.9157,0;4.1824,.7336,0;-.321,-.3833,0;3.8632,-.8149,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;-3.5306,-.8903,0;-2.6653,-.3891,0;-3.3485,-.2071,0;-2.528,-2.6209,0;-1.8448,-2.803,0;-1.6627,-2.1197,0;6.7439,-1.328,0;-3.0293,-1.7556,0;0,2.5104,0;5.7309,.4145,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;

Duplicates DB09230_s0_p0_t1;DB09230_s0_p7_t0;DB09230_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09230_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09230_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09230_s0_p0_t1.sdf

Formula	C₃₃H₃₆N₄O₆
MW	584.67
InChIKey	ZKFQEACEUNWPMT-WBEZEFTJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.44
logP	4.9818
PSA	142.53
MR	172.352
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	288.83025
PM7_Total_Energy_ev	-7035.79001
PM7_Electronic_Energy_ev	-76835.87491
PM7_Dipole_Debye	23.27475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.046
PM7_LUMO_Energy_ev	-7.352
PM7_COSMO_Area_square_ang	544.92
PM7_COSMO_Volue_cubic_ang	712.98
PM7_Electron_Affinity_ev	7.352
PM7_Ionization_Energy_ev	14.046
PM7_Energy_Gap_ev	6.694
PM7_Global_Hardness_ev	3.347
PM7_Global_Softness_ev	0.2987750224081267
PM7_Chemical_Potential_ev	-10.699
PM7_Electronigativity_ev	10.699
PM7_Back_Donation_Energy_ev	-0.83675
PM7_Electrophilicity_ev	17.100179414400955
OPENEYE_Name	[(4~{S})-3-(1-benzhydrylazetidin-1-ium-3-yl)oxycarbonyl-5-isopropoxycarbonyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-2-yl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)[NH+]3CC(C3)OC(=O)C4=C(NC(=C(C4c5cccc(c5)N(=O)=O)C(=O)OC(C)C)C)[NH3+]
Canonical_SMILES	CC(OC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)O[C@@H]1C[N@@H+](C1)C(c1ccccc1)c1ccccc1)[NH3+])C
InChI	1/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3/p+2/fC33H36N4O6/h34,36H/q+2
InChI_3D	1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3/p+2/t28-/m0/s1
AuxInfo	1/1/N:30,31,29,1,2,3,4,5,6,7,9,10,11,12,8,13,14,25,26,33,21,16,17,15,18,28,19,27,20,32,22,23,24,37,34,36,35,38,39,40,41,43,42/E:(1,2)(4,5)(6,7,8,9)(11,12,13,14)(18,19)(22,23)(40,41)/F:m/E:m/CRV:37.5/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;;s8d14;d9s10;d11s12;d13s14;;;d19;d20;s19;s20;;;s15s19s20;s25s26;s21;;;s16s17;s30s31;s21s22;s18;s25s26s32;s22;d23;d24;d35;d35;s24s28;s23s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s33;s34;s36;s37;s37;s37;/rC:10.2484,-2.7803,0;8.8795,2.3585,0;10.2528,-1.7803,0;9.3831,-3.2816,0;7.8794,2.3628,0;9.3807,1.4931,0;2.7542,-1.9343,0;2.1088,-1.1704,0;9.383,-1.2764,0;8.5133,-2.7777,0;7.3756,1.493,0;8.8769,.6233,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;8.5088,-1.7726,0;7.8717,.6189,0;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;4.979,-.8834,0;4.615,.483,0;;4.1138,-.3822,0;-2.3856,2.3732,0;-3.0979,-.6397,0;-2.0954,-2.3703,0;6.9945,-.8954,0;-2.5966,-1.505,0;0,2.0104,0;1.0806,-3.9997,0;5.4803,-.0182,0;1.735,2.0001,0;-2.5995,.495,0;1.7313,-1.0038,0;1.7237,-4.7655,0;.0959,-4.1739,0;2.5995,.495,0;-1.7313,-1.0038,0;10.6811,-3.0309,0;9.1301,2.7911,0;10.6865,-1.5316,0;9.3831,-3.7816,0;7.6307,2.7966,0;9.8807,1.4931,0;3.2465,-1.8465,0;2.2796,-.7005,0;9.3852,-.7764,0;8.0806,-3.0284,0;6.8756,1.4952,0;9.1275,.1907,0;2.7336,-3.2609,0;.2876,-2.372,0;4.7284,-1.3161,0;5.4117,-1.1341,0;4.8657,.9157,0;4.1824,.7336,0;-.321,-.3833,0;3.8632,-.8149,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;-3.5306,-.8903,0;-2.6653,-.3891,0;-3.3485,-.2071,0;-2.528,-2.6209,0;-1.8448,-2.803,0;-1.6627,-2.1197,0;6.7439,-1.328,0;-3.0293,-1.7556,0;0,2.5104,0;5.7309,.4145,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;
Duplicates	DB09230_s0_p0_t1;DB09230_s0_p7_t0;DB09230_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09230_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09230_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09230_s0_p0_t1.sdf