CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12193 (9936)

Formula C₂₅H₃₆O₄

MW 400.56

InChIKey YCHYFHOSGQABSW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 6.3158

PSA 66.76

MR 118.792

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.79528

PM7_Total_Energy_ev -4739.71448

PM7_Electronic_Energy_ev -43472.01558

PM7_Dipole_Debye 2.84941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.073

PM7_COSMO_Area_square_ang 440.64

PM7_COSMO_Volue_cubic_ang 520.56

PM7_Electron_Affinity_ev 0.073

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.834

PM7_Global_Hardness_ev 4.417

PM7_Global_Softness_ev 0.22639800769753227

PM7_Chemical_Potential_ev -4.49

PM7_Electronigativity_ev 4.49

PM7_Back_Donation_Energy_ev -1.10425

PM7_Electrophilicity_ev 2.2821032374915102

OPENEYE_Name (6~{a}~{R},10~{a}~{R})-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromene-9-carboxylic acid

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

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

InChI 1/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1

AuxInfo 1/1/N:17,18,19,15,16,20,21,22,23,7,10,24,11,2,1,8,4,12,13,6,5,3,9,25,14,28,26,29,27/E:(2,3)(4,5)(27,28)/F:17,18,19,15,16,20,21,22,23,7,10,24,11,2,1,8,4,12,13,6,5,3,9,25,14,28,29,26,27/E:(2,3)(4,5)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s8;s7;s8;s3s11;s10s12;s13;s14;s14;;;;s17;s20;s21;s22;s23;s4s18s19s24;d9;s5s14;s6;s9;s1;s2;s7;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;/rC:.5098,.866,0;.4981,-.8737,0;2.0078,-.0133,0;;1.5098,.8605,0;1.5058,-.8814,0;5.0414,-.0275,0;4.5328,-.9029,0;5.0292,-1.771,0;4.5383,.8534,0;3.5212,-.8973,0;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;4.5256,-2.6349,0;2.0203,1.7335,0;2.0022,-1.7495,0;6.0292,-1.7751,0;.2628,1.3007,0;.2453,-1.3051,0;5.5414,-.0294,0;4.4516,1.3458,0;5.0086,1.0233,0;3.6058,-1.3901,0;3.0507,-1.0666,0;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;6.2774,-2.2092,0;

Duplicates DB12193

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12193.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12193.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12193.sdf

Formula	C₂₅H₃₆O₄
MW	400.56
InChIKey	YCHYFHOSGQABSW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	6.3158
PSA	66.76
MR	118.792
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.79528
PM7_Total_Energy_ev	-4739.71448
PM7_Electronic_Energy_ev	-43472.01558
PM7_Dipole_Debye	2.84941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.073
PM7_COSMO_Area_square_ang	440.64
PM7_COSMO_Volue_cubic_ang	520.56
PM7_Electron_Affinity_ev	0.073
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.834
PM7_Global_Hardness_ev	4.417
PM7_Global_Softness_ev	0.22639800769753227
PM7_Chemical_Potential_ev	-4.49
PM7_Electronigativity_ev	4.49
PM7_Back_Donation_Energy_ev	-1.10425
PM7_Electrophilicity_ev	2.2821032374915102
OPENEYE_Name	(6~{a}~{R},10~{a}~{R})-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromene-9-carboxylic acid
SMILES	c1c(cc(c2c1OC(C3C2CC(=CC3)C(=O)O)(C)C)O)C(C)(C)CCCCCC
Canonical_SMILES	CCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C(=O)O)(C)C)(C)C
InChI	1/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1
AuxInfo	1/1/N:17,18,19,15,16,20,21,22,23,7,10,24,11,2,1,8,4,12,13,6,5,3,9,25,14,28,26,29,27/E:(2,3)(4,5)(27,28)/F:17,18,19,15,16,20,21,22,23,7,10,24,11,2,1,8,4,12,13,6,5,3,9,25,14,28,29,26,27/E:(2,3)(4,5)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s8;s7;s8;s3s11;s10s12;s13;s14;s14;;;;s17;s20;s21;s22;s23;s4s18s19s24;d9;s5s14;s6;s9;s1;s2;s7;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;/rC:.5098,.866,0;.4981,-.8737,0;2.0078,-.0133,0;;1.5098,.8605,0;1.5058,-.8814,0;5.0414,-.0275,0;4.5328,-.9029,0;5.0292,-1.771,0;4.5383,.8534,0;3.5212,-.8973,0;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;4.5256,-2.6349,0;2.0203,1.7335,0;2.0022,-1.7495,0;6.0292,-1.7751,0;.2628,1.3007,0;.2453,-1.3051,0;5.5414,-.0294,0;4.4516,1.3458,0;5.0086,1.0233,0;3.6058,-1.3901,0;3.0507,-1.0666,0;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;6.2774,-2.2092,0;
Duplicates	DB12193
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12193.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12193.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12193.sdf