CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15109_t1 (12244)

Formula C₂₈H₃₇NO₇

MW 499.6

InChIKey CRAZOHVMIUDHLG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 2.7927

PSA 130.09

MR 132.461

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.33748

PM7_Total_Energy_ev -6189.65141

PM7_Electronic_Energy_ev -65861.66454

PM7_Dipole_Debye 3.01311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 448.9

PM7_COSMO_Volue_cubic_ang 606.85

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 8.819

PM7_Global_Hardness_ev 4.4095

PM7_Global_Softness_ev 0.22678308198208413

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -1.102375

PM7_Electrophilicity_ev 2.766601683864384

OPENEYE_Name [(1~{S},4~{S},5~{S},6~{R},7~{R},10~{S},12~{R},14~{R})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,8-dienyl] 3,5-diethylisoxazole-4-carboxylate

SMILES c1(c(noc1CC)CC)C(=O)OC2C(=CC34C2(C(C(C=C(C3=O)C5C(C5(C)C)CC4C)CO)O)O)C

Canonical_SMILES OC[C@H]1C=C2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)c1c(CC)onc1CC)C(=C3)C)C2=O)C

InChI 1/C28H37NO7/c1-7-18-20(19(8-2)36-29-18)25(33)35-24-13(3)11-27-14(4)9-17-21(26(17,5)6)16(23(27)32)10-15(12-30)22(31)28(24,27)34/h10-11,14-15,17,21-22,24,30-31,34H,7-9,12H2,1-6H3

InChI_3D 1S/C28H37NO7/c1-7-18-20(19(8-2)36-29-18)25(33)35-24-13(3)11-27-14(4)9-17-21(26(17,5)6)16(23(27)32)10-15(12-30)22(31)28(24,27)34/h10-11,14-15,17,21-22,24,30-31,34H,7-9,12H2,1-6H3/t14-,15-,17-,21+,22-,24+,27+,28+/m1/s1

AuxInfo 1/0/N:24,25,20,21,22,23,26,27,10,4,5,28,7,16,6,11,14,2,3,1,15,12,8,13,9,19,17,18,29,35,33,30,31,34,36,32/E:(5,6)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s4;d5;;s1;;d4s8;s6;s7;s10;s11s14;s10;s5s8s16;s12s13s17;s14s15;s7;s16;s19;s19;;;s2s24;s3s25;s6;d2;d8;d9;s3s29;s12;s18;s28;s9s13;s4;s5;s6;s10;s10;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s33;s34;s35;/rC:;1.0015,0,0;-.3065,.9518,0;-2.4607,3.4213,0;-3.5977,.3829,0;-1.8963,4.2468,0;-2.8554,-.2872,0;-3.727,2.1393,0;-.5888,-.8082,0;-5.0014,5.1584,0;-3.4026,3.0852,0;-1.9249,5.2464,0;-1.9888,.2117,0;-4.9728,4.1588,0;-4.3621,3.3669,0;-4.437,5.9839,0;-3.1898,1.2959,0;-2.5356,6.0383,0;-5.3532,3.234,0;-2.9613,-1.2816,0;-4.487,7.7332,0;-7.0626,3.6086,0;-5.3944,2.2348,0;2.1751,-1.6195,0;-2.2089,1.5691,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.8276,2.8611,0;1.3133,.9518,0;-4.72,2.0213,0;-.1833,-1.7223,0;.5008,1.5426,0;-.2458,4.7535,0;-1.9712,6.8638,0;-.217,2.0692,0;-1.5832,-.7024,0;-2.1554,3.0254,0;-4.0869,.2796,0;-1.4254,4.4149,0;-5.3067,5.5543,0;-5.4723,4.9904,0;-1.6427,5.6592,0;-1.513,.3656,0;-4.5019,4.3269,0;-4.4001,2.8684,0;-4.9167,6.1247,0;-3.4585,-1.2287,0;-2.4641,-1.3345,0;-3.0142,-1.7788,0;-3.9872,7.7475,0;-4.9868,7.7189,0;-4.5013,8.233,0;-6.9556,4.097,0;-7.1697,3.1202,0;-7.551,3.7157,0;-5.894,2.2554,0;-5.415,1.7353,0;-4.8948,2.2143,0;1.7703,-1.9129,0;2.58,-1.326,0;2.4685,-2.0243,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.412,.7848,0;-1.1034,1.736,0;-1.2236,2.5557,0;-.4317,3.1664,0;.116,5.0985,0;-1.4727,6.8258,0;.2786,2.1357,0;

Duplicates DB15109_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15109_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15109_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15109_t1.sdf

Formula	C₂₈H₃₇NO₇
MW	499.6
InChIKey	CRAZOHVMIUDHLG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	2.7927
PSA	130.09
MR	132.461
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.33748
PM7_Total_Energy_ev	-6189.65141
PM7_Electronic_Energy_ev	-65861.66454
PM7_Dipole_Debye	3.01311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	448.9
PM7_COSMO_Volue_cubic_ang	606.85
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	8.819
PM7_Global_Hardness_ev	4.4095
PM7_Global_Softness_ev	0.22678308198208413
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-1.102375
PM7_Electrophilicity_ev	2.766601683864384
OPENEYE_Name	[(1~{S},4~{S},5~{S},6~{R},7~{R},10~{S},12~{R},14~{R})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,8-dienyl] 3,5-diethylisoxazole-4-carboxylate
SMILES	c1(c(noc1CC)CC)C(=O)OC2C(=CC34C2(C(C(C=C(C3=O)C5C(C5(C)C)CC4C)CO)O)O)C
Canonical_SMILES	OC[C@H]1C=C2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)c1c(CC)onc1CC)C(=C3)C)C2=O)C
InChI	1/C28H37NO7/c1-7-18-20(19(8-2)36-29-18)25(33)35-24-13(3)11-27-14(4)9-17-21(26(17,5)6)16(23(27)32)10-15(12-30)22(31)28(24,27)34/h10-11,14-15,17,21-22,24,30-31,34H,7-9,12H2,1-6H3
InChI_3D	1S/C28H37NO7/c1-7-18-20(19(8-2)36-29-18)25(33)35-24-13(3)11-27-14(4)9-17-21(26(17,5)6)16(23(27)32)10-15(12-30)22(31)28(24,27)34/h10-11,14-15,17,21-22,24,30-31,34H,7-9,12H2,1-6H3/t14-,15-,17-,21+,22-,24+,27+,28+/m1/s1
AuxInfo	1/0/N:24,25,20,21,22,23,26,27,10,4,5,28,7,16,6,11,14,2,3,1,15,12,8,13,9,19,17,18,29,35,33,30,31,34,36,32/E:(5,6)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s4;d5;;s1;;d4s8;s6;s7;s10;s11s14;s10;s5s8s16;s12s13s17;s14s15;s7;s16;s19;s19;;;s2s24;s3s25;s6;d2;d8;d9;s3s29;s12;s18;s28;s9s13;s4;s5;s6;s10;s10;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s33;s34;s35;/rC:;1.0015,0,0;-.3065,.9518,0;-2.4607,3.4213,0;-3.5977,.3829,0;-1.8963,4.2468,0;-2.8554,-.2872,0;-3.727,2.1393,0;-.5888,-.8082,0;-5.0014,5.1584,0;-3.4026,3.0852,0;-1.9249,5.2464,0;-1.9888,.2117,0;-4.9728,4.1588,0;-4.3621,3.3669,0;-4.437,5.9839,0;-3.1898,1.2959,0;-2.5356,6.0383,0;-5.3532,3.234,0;-2.9613,-1.2816,0;-4.487,7.7332,0;-7.0626,3.6086,0;-5.3944,2.2348,0;2.1751,-1.6195,0;-2.2089,1.5691,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.8276,2.8611,0;1.3133,.9518,0;-4.72,2.0213,0;-.1833,-1.7223,0;.5008,1.5426,0;-.2458,4.7535,0;-1.9712,6.8638,0;-.217,2.0692,0;-1.5832,-.7024,0;-2.1554,3.0254,0;-4.0869,.2796,0;-1.4254,4.4149,0;-5.3067,5.5543,0;-5.4723,4.9904,0;-1.6427,5.6592,0;-1.513,.3656,0;-4.5019,4.3269,0;-4.4001,2.8684,0;-4.9167,6.1247,0;-3.4585,-1.2287,0;-2.4641,-1.3345,0;-3.0142,-1.7788,0;-3.9872,7.7475,0;-4.9868,7.7189,0;-4.5013,8.233,0;-6.9556,4.097,0;-7.1697,3.1202,0;-7.551,3.7157,0;-5.894,2.2554,0;-5.415,1.7353,0;-4.8948,2.2143,0;1.7703,-1.9129,0;2.58,-1.326,0;2.4685,-2.0243,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.412,.7848,0;-1.1034,1.736,0;-1.2236,2.5557,0;-.4317,3.1664,0;.116,5.0985,0;-1.4727,6.8258,0;.2786,2.1357,0;
Duplicates	DB15109_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15109_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15109_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15109_t1.sdf