CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00486 (512)

Formula C₂₄H₃₆O₃

MW 372.55

InChIKey GECBBEABIDMGGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 6.264

PSA 46.53

MR 112.887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.44052

PM7_Total_Energy_ev -4321.69391

PM7_Electronic_Energy_ev -39456.80204

PM7_Dipole_Debye 3.49927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev 0.228

PM7_COSMO_Area_square_ang 418.1

PM7_COSMO_Volue_cubic_ang 493.87

PM7_Electron_Affinity_ev -0.228

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 9.159

PM7_Global_Hardness_ev 4.5795

PM7_Global_Softness_ev 0.21836445026749646

PM7_Chemical_Potential_ev -4.3515

PM7_Electronigativity_ev 4.3515

PM7_Back_Donation_Energy_ev -1.144875

PM7_Electrophilicity_ev 2.0674257287913527

OPENEYE_Name (6~{a}~{R},10~{a}~{R})-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-7,8,10,10~{a}-tetrahydro-6~{a}~{H}-benzo[c]chromen-9-one

SMILES c1c(cc(c2c1OC(C3C2CC(=O)CC3)(C)C)O)C(C)(C)CCCCCC

Canonical_SMILES CCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=O)CC1)(C)C)(C)C

InChI 1/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3

InChI_3D 1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1

AuxInfo 1/0/N:16,17,18,14,15,19,20,21,22,8,10,23,2,1,9,4,7,11,12,6,5,3,24,13,25,27,26/E:(2,3)(4,5)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;s7;s8;s3s9;s10s11;s12;s13;s13;;;;s16;s19;s20;s21;s22;s4s17s18s23;d7;s5s13;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:.5098,.866,0;.4981,-.8737,0;2.0078,-.0133,0;;1.5098,.8605,0;1.5058,-.8814,0;4.5328,-.9029,0;5.0414,-.0275,0;3.5212,-.8973,0;4.5383,.8534,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;2.7303,3.4569,0;4.6764,2.3224,0;-1.0417,-5.9929,0;-.993,1.0069,0;-2,.0139,0;-1.0348,-4.9929,0;-1.0278,-3.9929,0;-1.0208,-2.993,0;-1.0139,-1.993,0;-1.0069,-.993,0;-1,.007,0;5.0292,-1.771,0;2.0203,1.7335,0;2.0022,-1.7495,0;.2628,1.3007,0;.2453,-1.3051,0;5.4257,.2923,0;5.4233,-.3502,0;3.6058,-1.3901,0;3.0507,-1.0666,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;3.7786,.4182,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.5079,2.7931,0;4.8449,1.8516,0;5.1472,2.4909,0;-.5417,-5.9964,0;-1.5417,-5.9894,0;-1.0452,-6.4929,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.4999,.0174,0;-1.5347,-4.9894,0;-.5348,-4.9964,0;-1.5278,-3.9895,0;-.5278,-3.9964,0;-1.5208,-2.9895,0;-.5209,-2.9964,0;-1.5139,-1.9895,0;-.5139,-1.9965,0;-1.5069,-.9895,0;-.5069,-.9965,0;1.7504,-2.1815,0;

Duplicates DB00486

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00486.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00486.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00486.sdf

Formula	C₂₄H₃₆O₃
MW	372.55
InChIKey	GECBBEABIDMGGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	6.264
PSA	46.53
MR	112.887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.44052
PM7_Total_Energy_ev	-4321.69391
PM7_Electronic_Energy_ev	-39456.80204
PM7_Dipole_Debye	3.49927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	0.228
PM7_COSMO_Area_square_ang	418.1
PM7_COSMO_Volue_cubic_ang	493.87
PM7_Electron_Affinity_ev	-0.228
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	9.159
PM7_Global_Hardness_ev	4.5795
PM7_Global_Softness_ev	0.21836445026749646
PM7_Chemical_Potential_ev	-4.3515
PM7_Electronigativity_ev	4.3515
PM7_Back_Donation_Energy_ev	-1.144875
PM7_Electrophilicity_ev	2.0674257287913527
OPENEYE_Name	(6~{a}~{R},10~{a}~{R})-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-7,8,10,10~{a}-tetrahydro-6~{a}~{H}-benzo[c]chromen-9-one
SMILES	c1c(cc(c2c1OC(C3C2CC(=O)CC3)(C)C)O)C(C)(C)CCCCCC
Canonical_SMILES	CCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=O)CC1)(C)C)(C)C
InChI	1/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3
InChI_3D	1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1
AuxInfo	1/0/N:16,17,18,14,15,19,20,21,22,8,10,23,2,1,9,4,7,11,12,6,5,3,24,13,25,27,26/E:(2,3)(4,5)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;s7;s8;s3s9;s10s11;s12;s13;s13;;;;s16;s19;s20;s21;s22;s4s17s18s23;d7;s5s13;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:.5098,.866,0;.4981,-.8737,0;2.0078,-.0133,0;;1.5098,.8605,0;1.5058,-.8814,0;4.5328,-.9029,0;5.0414,-.0275,0;3.5212,-.8973,0;4.5383,.8534,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;2.7303,3.4569,0;4.6764,2.3224,0;-1.0417,-5.9929,0;-.993,1.0069,0;-2,.0139,0;-1.0348,-4.9929,0;-1.0278,-3.9929,0;-1.0208,-2.993,0;-1.0139,-1.993,0;-1.0069,-.993,0;-1,.007,0;5.0292,-1.771,0;2.0203,1.7335,0;2.0022,-1.7495,0;.2628,1.3007,0;.2453,-1.3051,0;5.4257,.2923,0;5.4233,-.3502,0;3.6058,-1.3901,0;3.0507,-1.0666,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;3.7786,.4182,0;2.2376,3.3717,0;3.2229,3.5422,0;2.645,3.9496,0;4.5079,2.7931,0;4.8449,1.8516,0;5.1472,2.4909,0;-.5417,-5.9964,0;-1.5417,-5.9894,0;-1.0452,-6.4929,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.4999,.0174,0;-1.5347,-4.9894,0;-.5348,-4.9964,0;-1.5278,-3.9895,0;-.5278,-3.9964,0;-1.5208,-2.9895,0;-.5209,-2.9964,0;-1.5139,-1.9895,0;-.5139,-1.9965,0;-1.5069,-.9895,0;-.5069,-.9965,0;1.7504,-2.1815,0;
Duplicates	DB00486
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00486.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00486.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00486.sdf