CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02253 (2513)

Formula C₃₀H₄₂O₂

MW 434.66

InChIKey FNAJVVMDXCOSFY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

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 1

XLogP3 0

XLogP 6.48

logP 7.4861

PSA 40.46

MR 142.008

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.62984

PM7_Total_Energy_ev -4840.79804

PM7_Electronic_Energy_ev -41339.80859

PM7_Dipole_Debye 2.14197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.847

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 552.14

PM7_COSMO_Volue_cubic_ang 612.01

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 7.847

PM7_Energy_Gap_ev 6.985

PM7_Global_Hardness_ev 3.4925

PM7_Global_Softness_ev 0.2863278453829635

PM7_Chemical_Potential_ev -4.3545

PM7_Electronigativity_ev 4.3545

PM7_Back_Donation_Energy_ev -0.873125

PM7_Electrophilicity_ev 2.7146270937723695

OPENEYE_Name (1~{R})-4-[(1~{E},3~{E},5~{E},7~{Z},9~{E},11~{Z},13~{E},15~{E})-17-hydroxy-3,7,12,16-tetramethyl-heptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol

SMILES C1(=C(CC(CC1(C)C)O)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)CO)C)C)C

Canonical_SMILES OC/C(=C/C=C/C(=CC=CC=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)C)C)/C)/C

InChI 1/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3

InChI_3D 1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1

AuxInfo 1/0/N:25,26,24,27,23,28,29,5,6,7,8,11,12,9,10,13,14,4,3,19,20,30,16,17,15,18,2,21,1,22,32,31/E:(6,7)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;w7;w8;s5;s6;s7;s8;s4w13;s9w11;s10w12;w14;s2;;s19s20;s1s20;s2;s15;s16;s17;s18;s22;s22;s18;s21;s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;/rC:-1.735,0,0;-.8675,-.4975,0;-3.2493,-.8772,0;-4.116,-.3785,0;-7.5729,-5.3835,0;-7.5714,-6.3835,0;-5.8452,-2.381,0;-9.2991,-9.386,0;-5.8437,-3.381,0;-9.3006,-8.386,0;-6.7076,-4.8822,0;-8.4367,-6.8847,0;-4.9799,-1.8797,0;-10.1644,-9.8872,0;-4.9813,-.8797,0;-6.709,-3.8822,0;-8.4353,-7.8847,0;-10.163,-10.8872,0;;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-5.8481,-.381,0;-7.5758,-3.3835,0;-7.5685,-8.3835,0;-11.0283,-11.3885,0;-2.7195,.8296,0;-2.34,2.6473,0;-9.2962,-11.386,0;.605,2.6473,0;-8.4295,-11.8847,0;-3.2485,-1.3772,0;-4.1167,.1215,0;-8.0062,-5.1341,0;-7.138,-6.6328,0;-6.2785,-2.1316,0;-8.8657,-9.6354,0;-5.4103,-3.6303,0;-9.7339,-8.1366,0;-6.2742,-5.1316,0;-8.8701,-6.6354,0;-4.5465,-2.1291,0;-10.5978,-9.6379,0;.4925,.0863,0;.1701,-.4702,0;-1.1896,1.8953,0;-.5454,1.8953,0;.4922,.9174,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-6.0974,-.8143,0;-5.5987,.0524,0;-6.2814,-.1316,0;-7.3264,-2.9501,0;-7.8251,-3.8169,0;-8.0091,-3.1341,0;-7.8179,-8.8169,0;-7.3191,-7.9501,0;-7.1351,-8.6328,0;-11.2789,-10.9559,0;-10.7776,-11.8212,0;-11.4609,-11.6391,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-9.5456,-11.8194,0;-9.0468,-10.9526,0;1.0977,2.7322,0;-8.4287,-12.3847,0;

Duplicates DB02253

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02253.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02253.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02253.sdf

Formula	C₃₀H₄₂O₂
MW	434.66
InChIKey	FNAJVVMDXCOSFY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
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	1
XLogP3	0
XLogP	6.48
logP	7.4861
PSA	40.46
MR	142.008
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.62984
PM7_Total_Energy_ev	-4840.79804
PM7_Electronic_Energy_ev	-41339.80859
PM7_Dipole_Debye	2.14197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.847
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	552.14
PM7_COSMO_Volue_cubic_ang	612.01
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	7.847
PM7_Energy_Gap_ev	6.985
PM7_Global_Hardness_ev	3.4925
PM7_Global_Softness_ev	0.2863278453829635
PM7_Chemical_Potential_ev	-4.3545
PM7_Electronigativity_ev	4.3545
PM7_Back_Donation_Energy_ev	-0.873125
PM7_Electrophilicity_ev	2.7146270937723695
OPENEYE_Name	(1~{R})-4-[(1~{E},3~{E},5~{E},7~{Z},9~{E},11~{Z},13~{E},15~{E})-17-hydroxy-3,7,12,16-tetramethyl-heptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol
SMILES	C1(=C(CC(CC1(C)C)O)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C)CO)C)C)C
Canonical_SMILES	OC/C(=C/C=C/C(=CC=CC=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)C)C)/C)/C
InChI	1/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3
InChI_3D	1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1
AuxInfo	1/0/N:25,26,24,27,23,28,29,5,6,7,8,11,12,9,10,13,14,4,3,19,20,30,16,17,15,18,2,21,1,22,32,31/E:(6,7)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;w7;w8;s5;s6;s7;s8;s4w13;s9w11;s10w12;w14;s2;;s19s20;s1s20;s2;s15;s16;s17;s18;s22;s22;s18;s21;s30;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;/rC:-1.735,0,0;-.8675,-.4975,0;-3.2493,-.8772,0;-4.116,-.3785,0;-7.5729,-5.3835,0;-7.5714,-6.3835,0;-5.8452,-2.381,0;-9.2991,-9.386,0;-5.8437,-3.381,0;-9.3006,-8.386,0;-6.7076,-4.8822,0;-8.4367,-6.8847,0;-4.9799,-1.8797,0;-10.1644,-9.8872,0;-4.9813,-.8797,0;-6.709,-3.8822,0;-8.4353,-7.8847,0;-10.163,-10.8872,0;;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-5.8481,-.381,0;-7.5758,-3.3835,0;-7.5685,-8.3835,0;-11.0283,-11.3885,0;-2.7195,.8296,0;-2.34,2.6473,0;-9.2962,-11.386,0;.605,2.6473,0;-8.4295,-11.8847,0;-3.2485,-1.3772,0;-4.1167,.1215,0;-8.0062,-5.1341,0;-7.138,-6.6328,0;-6.2785,-2.1316,0;-8.8657,-9.6354,0;-5.4103,-3.6303,0;-9.7339,-8.1366,0;-6.2742,-5.1316,0;-8.8701,-6.6354,0;-4.5465,-2.1291,0;-10.5978,-9.6379,0;.4925,.0863,0;.1701,-.4702,0;-1.1896,1.8953,0;-.5454,1.8953,0;.4922,.9174,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-6.0974,-.8143,0;-5.5987,.0524,0;-6.2814,-.1316,0;-7.3264,-2.9501,0;-7.8251,-3.8169,0;-8.0091,-3.1341,0;-7.8179,-8.8169,0;-7.3191,-7.9501,0;-7.1351,-8.6328,0;-11.2789,-10.9559,0;-10.7776,-11.8212,0;-11.4609,-11.6391,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-9.5456,-11.8194,0;-9.0468,-10.9526,0;1.0977,2.7322,0;-8.4287,-12.3847,0;
Duplicates	DB02253
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02253.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02253.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02253.sdf