CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09233_s0_t0 (8890)

Formula C₃₀H₃₂ClN₃O₈

MW 598.05

InChIKey CNIJVNPIIHWRRP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.33

logP 5.4197

PSA 135.99

MR 161.439

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.05655

PM7_Total_Energy_ev -7301.38667

PM7_Electronic_Energy_ev -76044.6356

PM7_Dipole_Debye 10.42692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.964

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 531.08

PM7_COSMO_Volue_cubic_ang 702.15

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 7.964

PM7_Energy_Gap_ev 6.988

PM7_Global_Hardness_ev 3.494

PM7_Global_Softness_ev 0.28620492272467085

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -0.8735

PM7_Electrophilicity_ev 2.859315970234688

OPENEYE_Name ~{O}5-[[(3~{R})-8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] ~{O}3-methyl (4~{R})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

SMILES c1cc(cc(c1)[N+](=O)[O-])C2C(=C(NC(=C2C(=O)OCC3COC4(O3)CCN(CC4)c5ccc(cc5)Cl)C)C)C(=O)OC

Canonical_SMILES COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N](=O)O)C(=O)OC[C@H]1COC2(O1)CCN(CC2)c1ccc(cc1)Cl)C

InChI 1/C30H32ClN3O8/c1-18-25(28(35)39-3)27(20-5-4-6-23(15-20)34(37)38)26(19(2)32-18)29(36)40-16-24-17-41-30(42-24)11-13-33(14-12-30)22-9-7-21(31)8-10-22/h4-10,15,24,27,32H,11-14,16-17H2,1-3H3

InChI_3D 1S/C30H33ClN3O8/c1-18-25(28(35)39-3)27(20-5-4-6-23(15-20)34(37)38)26(19(2)32-18)29(36)40-16-24-17-41-30(42-24)11-13-33(14-12-30)22-9-7-21(31)8-10-22/h4-10,15,24,27,32H,11-14,16-17H2,1-3H3,(H,37,38)/t24-,27+/m0/s1

AuxInfo 1/0/N:27,28,29,1,2,5,6,7,3,4,19,20,21,22,8,30,23,15,16,9,12,10,11,25,13,14,24,17,18,26,42,31,32,33,35,36,34,37,40,41,38,39/E:(7,8)(9,10)(11,12)(13,14)(37,38)/CRV:34.5/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;;;d13;d14;s13;s14;;;s19;s20;;s9s13s14;s23;s19s20;s15;s16;;s25;s15s16;s10s21s22;s11;s33;d17;d18;d33;s23s26;s25s26;s17s29;s18s30;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;/rC:5.684,.7313,0;5.5447,1.7216,0;-1.4963,-.8696,0;-1.4987,.8654,0;6.6172,.3576,0;-2.5015,-.871,0;-2.5039,.864,0;7.2622,1.9683,0;6.329,2.342,0;-1,-.0014,0;7.411,.9742,0;-3.0104,-.0042,0;6.285,5.0521,0;5.1286,3.7587,0;5.5356,5.7221,0;4.3792,4.4286,0;7.2354,5.3631,0;4.9256,2.7795,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.575,-.5016,0;6.0777,4.0738,0;3.57,.5074,0;2.0197,-.0049,0;5.7429,6.7004,0;3.4302,4.1135,0;8.3916,6.6527,0;3.773,1.4866,0;4.5789,5.4137,0;;8.3393,.6024,0;8.4815,-.3874,0;7.9799,4.6956,0;5.672,2.1141,0;9.1254,1.2205,0;2.617,-.8182,0;2.6088,.8144,0;7.4412,6.3417,0;3.9761,2.4657,0;-4.0104,-.0056,0;5.2905,.4229,0;5.0805,1.9075,0;-1.2451,-1.3019,0;-1.2487,1.2984,0;6.6868,-.1375,0;-2.7496,-1.3051,0;-2.7532,1.2974,0;7.6543,2.2785,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.072,-.4469,0;3.6814,-.9901,0;6.5774,4.0577,0;4.0675,.4576,0;6.232,6.5967,0;5.2538,6.804,0;5.8466,7.1895,0;3.2726,4.588,0;3.5878,3.6389,0;2.9557,3.9559,0;8.2361,7.1279,0;8.5471,6.1775,0;8.8668,6.8082,0;4.2626,1.3851,0;3.2834,1.5881,0;4.2061,5.747,0;

Duplicates DB09233_s0_t0;DB09233_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09233_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09233_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09233_s0_t0.sdf

Formula	C₃₀H₃₂ClN₃O₈
MW	598.05
InChIKey	CNIJVNPIIHWRRP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.33
logP	5.4197
PSA	135.99
MR	161.439
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.05655
PM7_Total_Energy_ev	-7301.38667
PM7_Electronic_Energy_ev	-76044.6356
PM7_Dipole_Debye	10.42692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.964
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	531.08
PM7_COSMO_Volue_cubic_ang	702.15
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	7.964
PM7_Energy_Gap_ev	6.988
PM7_Global_Hardness_ev	3.494
PM7_Global_Softness_ev	0.28620492272467085
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-0.8735
PM7_Electrophilicity_ev	2.859315970234688
OPENEYE_Name	~{O}5-[[(3~{R})-8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] ~{O}3-methyl (4~{R})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1cc(cc(c1)[N+](=O)[O-])C2C(=C(NC(=C2C(=O)OCC3COC4(O3)CCN(CC4)c5ccc(cc5)Cl)C)C)C(=O)OC
Canonical_SMILES	COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)[N](=O)O)C(=O)OC[C@H]1COC2(O1)CCN(CC2)c1ccc(cc1)Cl)C
InChI	1/C30H32ClN3O8/c1-18-25(28(35)39-3)27(20-5-4-6-23(15-20)34(37)38)26(19(2)32-18)29(36)40-16-24-17-41-30(42-24)11-13-33(14-12-30)22-9-7-21(31)8-10-22/h4-10,15,24,27,32H,11-14,16-17H2,1-3H3
InChI_3D	1S/C30H33ClN3O8/c1-18-25(28(35)39-3)27(20-5-4-6-23(15-20)34(37)38)26(19(2)32-18)29(36)40-16-24-17-41-30(42-24)11-13-33(14-12-30)22-9-7-21(31)8-10-22/h4-10,15,24,27,32H,11-14,16-17H2,1-3H3,(H,37,38)/t24-,27+/m0/s1
AuxInfo	1/0/N:27,28,29,1,2,5,6,7,3,4,19,20,21,22,8,30,23,15,16,9,12,10,11,25,13,14,24,17,18,26,42,31,32,33,35,36,34,37,40,41,38,39/E:(7,8)(9,10)(11,12)(13,14)(37,38)/CRV:34.5/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;;;d13;d14;s13;s14;;;s19;s20;;s9s13s14;s23;s19s20;s15;s16;;s25;s15s16;s10s21s22;s11;s33;d17;d18;d33;s23s26;s25s26;s17s29;s18s30;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;/rC:5.684,.7313,0;5.5447,1.7216,0;-1.4963,-.8696,0;-1.4987,.8654,0;6.6172,.3576,0;-2.5015,-.871,0;-2.5039,.864,0;7.2622,1.9683,0;6.329,2.342,0;-1,-.0014,0;7.411,.9742,0;-3.0104,-.0042,0;6.285,5.0521,0;5.1286,3.7587,0;5.5356,5.7221,0;4.3792,4.4286,0;7.2354,5.3631,0;4.9256,2.7795,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.575,-.5016,0;6.0777,4.0738,0;3.57,.5074,0;2.0197,-.0049,0;5.7429,6.7004,0;3.4302,4.1135,0;8.3916,6.6527,0;3.773,1.4866,0;4.5789,5.4137,0;;8.3393,.6024,0;8.4815,-.3874,0;7.9799,4.6956,0;5.672,2.1141,0;9.1254,1.2205,0;2.617,-.8182,0;2.6088,.8144,0;7.4412,6.3417,0;3.9761,2.4657,0;-4.0104,-.0056,0;5.2905,.4229,0;5.0805,1.9075,0;-1.2451,-1.3019,0;-1.2487,1.2984,0;6.6868,-.1375,0;-2.7496,-1.3051,0;-2.7532,1.2974,0;7.6543,2.2785,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.072,-.4469,0;3.6814,-.9901,0;6.5774,4.0577,0;4.0675,.4576,0;6.232,6.5967,0;5.2538,6.804,0;5.8466,7.1895,0;3.2726,4.588,0;3.5878,3.6389,0;2.9557,3.9559,0;8.2361,7.1279,0;8.5471,6.1775,0;8.8668,6.8082,0;4.2626,1.3851,0;3.2834,1.5881,0;4.2061,5.747,0;
Duplicates	DB09233_s0_t0;DB09233_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09233_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09233_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09233_s0_t0.sdf