CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186960 (101428)

Formula C₂₅H₄₀O₂

MW 372.59

InChIKey PFVKWRMTQZHZLM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 18

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.52

logP 7.8439

PSA 40.46

MR 121.032

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.99363

PM7_Total_Energy_ev -4202.33762

PM7_Electronic_Energy_ev -37973.39111

PM7_Dipole_Debye 1.24139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev 0.086

PM7_COSMO_Area_square_ang 433.97

PM7_COSMO_Volue_cubic_ang 552.53

PM7_Electron_Affinity_ev -0.086

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 9.291

PM7_Global_Hardness_ev 4.6455

PM7_Global_Softness_ev 0.2152620815843289

PM7_Chemical_Potential_ev -4.5595

PM7_Electronigativity_ev 4.5595

PM7_Back_Donation_Energy_ev -1.161375

PM7_Electrophilicity_ev 2.237546039177699

OPENEYE_Name 5-[(8~{Z},11~{Z})-nonadeca-8,11-dienyl]benzene-1,3-diol

SMILES c1c(cc(cc1O)O)CCCCCCCC=CCC=CCCCCCCC

Canonical_SMILES CCCCCCC/C=CC/C=CCCCCCCCc1cc(O)cc(c1)O

InChI 1/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h8-9,11-12,20-22,26-27H,2-7,10,13-19H2,1H3

InChI_3D 1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h8-9,11-12,20-22,26-27H,2-7,10,13-19H2,1H3/b9-8-,12-11-

AuxInfo 1/0/N:11,16,20,24,22,18,14,9,7,13,8,10,15,19,23,25,21,17,12,1,2,3,4,5,6,26,27/E:(20,21)(24,25)(26,27)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;w8;;s4;s7s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-9.519,-5.5151,0;-7.7884,-4.5125,0;-9.5176,-6.5151,0;-7.7899,-3.5126,0;-15.5747,-10.0239,0;-1.7328,-.0038,0;-8.6537,-5.0138,0;-10.3829,-7.0163,0;-6.9246,-3.0113,0;-14.7094,-9.5226,0;-2.5981,-.505,0;-11.2482,-7.5176,0;-6.0593,-2.51,0;-13.8441,-9.0213,0;-3.4634,-1.0063,0;-12.1135,-8.0188,0;-5.194,-2.0088,0;-12.9788,-8.5201,0;-4.3287,-1.5075,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.9524,-5.2657,0;-7.3551,-4.7619,0;-9.0842,-6.7644,0;-8.2233,-3.2632,0;-15.8253,-9.5912,0;-15.3241,-10.4565,0;-16.0073,-10.2745,0;-1.9834,.4289,0;-1.4822,-.4364,0;-8.4031,-5.4465,0;-8.9044,-4.5812,0;-10.6335,-6.5837,0;-10.1323,-7.449,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-14.4588,-9.9552,0;-14.96,-9.0899,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-11.4988,-7.0849,0;-10.9976,-7.9502,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-13.5935,-9.454,0;-14.0947,-8.5887,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-12.3641,-7.5862,0;-11.8629,-8.4515,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-12.7282,-8.9527,0;-13.2294,-8.0874,0;-4.5793,-1.0749,0;-4.0781,-1.9402,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI186960

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186960.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186960.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186960.sdf

Formula	C₂₅H₄₀O₂
MW	372.59
InChIKey	PFVKWRMTQZHZLM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	18
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.52
logP	7.8439
PSA	40.46
MR	121.032
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.99363
PM7_Total_Energy_ev	-4202.33762
PM7_Electronic_Energy_ev	-37973.39111
PM7_Dipole_Debye	1.24139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	0.086
PM7_COSMO_Area_square_ang	433.97
PM7_COSMO_Volue_cubic_ang	552.53
PM7_Electron_Affinity_ev	-0.086
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	9.291
PM7_Global_Hardness_ev	4.6455
PM7_Global_Softness_ev	0.2152620815843289
PM7_Chemical_Potential_ev	-4.5595
PM7_Electronigativity_ev	4.5595
PM7_Back_Donation_Energy_ev	-1.161375
PM7_Electrophilicity_ev	2.237546039177699
OPENEYE_Name	5-[(8~{Z},11~{Z})-nonadeca-8,11-dienyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCCCCCCC=CCC=CCCCCCCC
Canonical_SMILES	CCCCCCC/C=CC/C=CCCCCCCCc1cc(O)cc(c1)O
InChI	1/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h8-9,11-12,20-22,26-27H,2-7,10,13-19H2,1H3
InChI_3D	1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h8-9,11-12,20-22,26-27H,2-7,10,13-19H2,1H3/b9-8-,12-11-
AuxInfo	1/0/N:11,16,20,24,22,18,14,9,7,13,8,10,15,19,23,25,21,17,12,1,2,3,4,5,6,26,27/E:(20,21)(24,25)(26,27)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;w8;;s4;s7s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-9.519,-5.5151,0;-7.7884,-4.5125,0;-9.5176,-6.5151,0;-7.7899,-3.5126,0;-15.5747,-10.0239,0;-1.7328,-.0038,0;-8.6537,-5.0138,0;-10.3829,-7.0163,0;-6.9246,-3.0113,0;-14.7094,-9.5226,0;-2.5981,-.505,0;-11.2482,-7.5176,0;-6.0593,-2.51,0;-13.8441,-9.0213,0;-3.4634,-1.0063,0;-12.1135,-8.0188,0;-5.194,-2.0088,0;-12.9788,-8.5201,0;-4.3287,-1.5075,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.9524,-5.2657,0;-7.3551,-4.7619,0;-9.0842,-6.7644,0;-8.2233,-3.2632,0;-15.8253,-9.5912,0;-15.3241,-10.4565,0;-16.0073,-10.2745,0;-1.9834,.4289,0;-1.4822,-.4364,0;-8.4031,-5.4465,0;-8.9044,-4.5812,0;-10.6335,-6.5837,0;-10.1323,-7.449,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-14.4588,-9.9552,0;-14.96,-9.0899,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-11.4988,-7.0849,0;-10.9976,-7.9502,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-13.5935,-9.454,0;-14.0947,-8.5887,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-12.3641,-7.5862,0;-11.8629,-8.4515,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-12.7282,-8.9527,0;-13.2294,-8.0874,0;-4.5793,-1.0749,0;-4.0781,-1.9402,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI186960
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186960.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186960.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186960.sdf