CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00137 (40)

Formula C₄₀H₅₆O₂

MW 568.88

InChIKey KBPHJBAIARWVSC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 99

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 9.5

logP 10.4033

PSA 40.46

MR 186.756

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.54929

PM7_Total_Energy_ev -6258.31017

PM7_Electronic_Energy_ev -60921.26192

PM7_Dipole_Debye 0.80949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.894

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 692.44

PM7_COSMO_Volue_cubic_ang 812.6

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 7.894

PM7_Energy_Gap_ev 7.127

PM7_Global_Hardness_ev 3.5635

PM7_Global_Softness_ev 0.28062298302230954

PM7_Chemical_Potential_ev -4.3305

PM7_Electronigativity_ev 4.3305

PM7_Back_Donation_Energy_ev -0.890875

PM7_Electrophilicity_ev 2.631293707029606

OPENEYE_Name (1~{R})-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(1~{R},4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol

SMILES C1=C(C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(CC(CC2(C)C)O)C)C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)C

InChI 1/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3

InChI_3D 1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1

AuxInfo 1/0/N:35,34,36,33,31,32,39,40,37,38,8,7,10,9,14,13,12,11,16,15,17,6,18,5,1,23,24,25,21,20,22,19,3,4,26,28,27,2,30,29,41,42/E:(7,8)(9,10)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;w5;;w7;;;w9;w10;s7;s8;s9;s10;;w17;s6w15;s11w13;s12w14;w16s17;s4;;;s1s24;s3s18;s23s25;s2s25;s24s27;s3;s4;s19;s20;s21;s22;s29;s29;s30;s30;s26;s28;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s42;/rC:;-4.7344,-6.0046,0;-.8675,.4975,0;-5.0732,-6.9455,0;-5.8619,-4.6662,0;-6.8464,-4.8418,0;-8.403,1.0384,0;-8.0629,1.9787,0;-7.7948,-2.3719,0;-5.1095,2.5055,0;-7.4546,-1.4315,0;-5.7538,3.2703,0;-7.7587,.2736,0;-7.0784,2.1543,0;-7.1505,-3.1367,0;-4.125,2.6811,0;-2.4963,2.0919,0;-1.852,1.3271,0;-7.4907,-4.077,0;-8.0989,-.6668,0;-6.7382,3.0947,0;-3.4807,1.9163,0;-4.4322,-7.7131,0;.8675,1.5027,0;-3.0935,-6.5954,0;.8675,.4975,0;-.8675,1.5027,0;-3.4424,-7.538,0;-3.7446,-5.8295,0;0,2.0104,0;-2.3818,-.3797,0;-6.0579,-7.1196,0;-8.4751,-4.2526,0;-9.0834,-.8423,0;-7.3825,3.8595,0;-3.8209,.9759,0;-4.0889,-4.8907,0;-2.2329,-4.9478,0;-1.1275,3.3488,0;1.1275,3.3488,0;2.5912,.7997,0;-1.72,-7.8478,0;0,-.5,0;-5.6918,-4.1961,0;-7.0165,-5.312,0;-8.8953,.9506,0;-8.385,2.3611,0;-8.287,-2.4597,0;-5.2796,2.0353,0;-6.9624,-1.3437,0;-5.5837,3.7405,0;-7.2665,.3614,0;-6.7563,1.7719,0;-6.6583,-3.0489,0;-3.9549,3.1513,0;-2.3262,2.5621,0;-2.0221,.8569,0;-4.2614,-8.183,0;-4.8656,-7.9625,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7731,-6.2115,0;-2.6609,-6.846,0;1.0376,.0273,0;-1.0404,1.9719,0;-3.4431,-8.038,0;-2.6324,.053,0;-2.1311,-.8123,0;-2.8144,-.6303,0;-5.9709,-7.612,0;-6.145,-6.6273,0;-6.5503,-7.2067,0;-8.3874,-4.7449,0;-8.5629,-3.7604,0;-8.9674,-4.3404,0;-8.9956,-1.3346,0;-9.1712,-.3501,0;-9.5756,-.9301,0;-7.0001,4.1816,0;-7.7649,3.5373,0;-7.7047,4.2419,0;-3.3507,.8059,0;-3.991,.5058,0;-4.2911,1.146,0;-4.5583,-5.0629,0;-3.6195,-4.7185,0;-4.2611,-4.4213,0;-2.4849,-4.5159,0;-1.981,-5.3797,0;-1.801,-4.6959,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;2.9122,.4164,0;-1.5506,-8.3182,0;

Duplicates DB00137

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00137.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00137.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00137.sdf

Formula	C₄₀H₅₆O₂
MW	568.88
InChIKey	KBPHJBAIARWVSC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	99
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	9.5
logP	10.4033
PSA	40.46
MR	186.756
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.54929
PM7_Total_Energy_ev	-6258.31017
PM7_Electronic_Energy_ev	-60921.26192
PM7_Dipole_Debye	0.80949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.894
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	692.44
PM7_COSMO_Volue_cubic_ang	812.6
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	7.894
PM7_Energy_Gap_ev	7.127
PM7_Global_Hardness_ev	3.5635
PM7_Global_Softness_ev	0.28062298302230954
PM7_Chemical_Potential_ev	-4.3305
PM7_Electronigativity_ev	4.3305
PM7_Back_Donation_Energy_ev	-0.890875
PM7_Electrophilicity_ev	2.631293707029606
OPENEYE_Name	(1~{R})-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(1~{R},4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol
SMILES	C1=C(C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(CC(CC2(C)C)O)C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)C
InChI	1/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3
InChI_3D	1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1
AuxInfo	1/0/N:35,34,36,33,31,32,39,40,37,38,8,7,10,9,14,13,12,11,16,15,17,6,18,5,1,23,24,25,21,20,22,19,3,4,26,28,27,2,30,29,41,42/E:(7,8)(9,10)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;w5;;w7;;;w9;w10;s7;s8;s9;s10;;w17;s6w15;s11w13;s12w14;w16s17;s4;;;s1s24;s3s18;s23s25;s2s25;s24s27;s3;s4;s19;s20;s21;s22;s29;s29;s30;s30;s26;s28;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s42;/rC:;-4.7344,-6.0046,0;-.8675,.4975,0;-5.0732,-6.9455,0;-5.8619,-4.6662,0;-6.8464,-4.8418,0;-8.403,1.0384,0;-8.0629,1.9787,0;-7.7948,-2.3719,0;-5.1095,2.5055,0;-7.4546,-1.4315,0;-5.7538,3.2703,0;-7.7587,.2736,0;-7.0784,2.1543,0;-7.1505,-3.1367,0;-4.125,2.6811,0;-2.4963,2.0919,0;-1.852,1.3271,0;-7.4907,-4.077,0;-8.0989,-.6668,0;-6.7382,3.0947,0;-3.4807,1.9163,0;-4.4322,-7.7131,0;.8675,1.5027,0;-3.0935,-6.5954,0;.8675,.4975,0;-.8675,1.5027,0;-3.4424,-7.538,0;-3.7446,-5.8295,0;0,2.0104,0;-2.3818,-.3797,0;-6.0579,-7.1196,0;-8.4751,-4.2526,0;-9.0834,-.8423,0;-7.3825,3.8595,0;-3.8209,.9759,0;-4.0889,-4.8907,0;-2.2329,-4.9478,0;-1.1275,3.3488,0;1.1275,3.3488,0;2.5912,.7997,0;-1.72,-7.8478,0;0,-.5,0;-5.6918,-4.1961,0;-7.0165,-5.312,0;-8.8953,.9506,0;-8.385,2.3611,0;-8.287,-2.4597,0;-5.2796,2.0353,0;-6.9624,-1.3437,0;-5.5837,3.7405,0;-7.2665,.3614,0;-6.7563,1.7719,0;-6.6583,-3.0489,0;-3.9549,3.1513,0;-2.3262,2.5621,0;-2.0221,.8569,0;-4.2614,-8.183,0;-4.8656,-7.9625,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7731,-6.2115,0;-2.6609,-6.846,0;1.0376,.0273,0;-1.0404,1.9719,0;-3.4431,-8.038,0;-2.6324,.053,0;-2.1311,-.8123,0;-2.8144,-.6303,0;-5.9709,-7.612,0;-6.145,-6.6273,0;-6.5503,-7.2067,0;-8.3874,-4.7449,0;-8.5629,-3.7604,0;-8.9674,-4.3404,0;-8.9956,-1.3346,0;-9.1712,-.3501,0;-9.5756,-.9301,0;-7.0001,4.1816,0;-7.7649,3.5373,0;-7.7047,4.2419,0;-3.3507,.8059,0;-3.991,.5058,0;-4.2911,1.146,0;-4.5583,-5.0629,0;-3.6195,-4.7185,0;-4.2611,-4.4213,0;-2.4849,-4.5159,0;-1.981,-5.3797,0;-1.801,-4.6959,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;2.9122,.4164,0;-1.5506,-8.3182,0;
Duplicates	DB00137
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00137.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00137.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00137.sdf