CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188215_s0 (102572)

Formula C₃₀H₆₀

MW 420.8

InChIKey QIOAXSCBIPZQIO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 90

Rotat_Bonds 22

Unbranched_Chain 12

Chiral_Centers 3

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 15.65

logP 11.2707

PSA 0

MR 144.21

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.42854

PM7_Total_Energy_ev -4498.49484

PM7_Electronic_Energy_ev -47857.59133

PM7_Dipole_Debye 0.07806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.689

PM7_LUMO_Energy_ev 3.697

PM7_COSMO_Area_square_ang 532.22

PM7_COSMO_Volue_cubic_ang 672.69

PM7_Electron_Affinity_ev -3.697

PM7_Ionization_Energy_ev 10.689

PM7_Energy_Gap_ev 14.386

PM7_Global_Hardness_ev 7.193

PM7_Global_Softness_ev 0.13902405116085081

PM7_Chemical_Potential_ev -3.496

PM7_Electronigativity_ev 3.496

PM7_Back_Donation_Energy_ev -1.79825

PM7_Electrophilicity_ev 0.8495770888363687

OPENEYE_Name (1~{S},3~{S})-1-[(3~{R})-3-methylpentadecyl]-3-nonyl-cyclopentane

SMILES C1CC(CC1CCCCCCCCC)CCC(C)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC[C@H](CC[C@H]1CC[C@@H](C1)CCCCCCCCC)C

InChI 1/C30H60/c1-4-6-8-10-12-13-14-16-17-19-21-28(3)23-24-30-26-25-29(27-30)22-20-18-15-11-9-7-5-2/h28-30H,4-27H2,1-3H3

InChI_3D 1S/C30H60/c1-4-6-8-10-12-13-14-16-17-19-21-28(3)23-24-30-26-25-29(27-30)22-20-18-15-11-9-7-5-2/h28-30H,4-27H2,1-3H3/t28-,29+,30+/m1/s1

AuxInfo 1/0/N:7,6,8,12,11,16,15,19,18,22,21,23,24,25,20,26,27,17,28,13,29,9,14,10,1,2,3,30,4,5/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;;;;s4;s5;s6;s7;s9;s10;s11;s12;s13;s15;s16;s17;s18s20;s19;s22;s23;s24;s25;s26;s27;s28;s8s14s29;s1;s1;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;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;s26;s27;s27;s28;s28;s29;s29;s30;/rC:;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;6.2892,5.2915,0;-15.7003,-5.4452,0;-4.3285,-1.485,0;1.1882,2.4666,0;-2.9071,.2411,0;5.4236,5.7924,0;-14.7865,-5.039,0;1.6891,3.3321,0;-3.8209,-.165,0;4.5581,6.2933,0;-13.8727,-4.6328,0;2.19,4.1976,0;3.6926,6.7942,0;-12.9589,-4.2267,0;2.6908,5.0631,0;3.1917,5.9286,0;-12.0451,-3.8205,0;-11.1313,-3.4144,0;-10.2175,-3.0082,0;-9.3037,-2.602,0;-8.3899,-2.1959,0;-7.4761,-1.7897,0;-6.5623,-1.3835,0;-5.6485,-.9774,0;-4.7347,-.5712,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;6.5396,5.7243,0;6.0387,4.8588,0;6.7219,5.0411,0;-15.9033,-4.9883,0;-15.4972,-5.9021,0;-16.1572,-5.6482,0;-4.7854,-1.6881,0;-3.8716,-1.2819,0;-4.1254,-1.9419,0;.7555,2.717,0;1.621,2.2161,0;-3.1101,.698,0;-2.704,-.2158,0;5.1732,5.3597,0;5.6741,6.2252,0;-14.5834,-5.4959,0;-14.9895,-4.5821,0;1.2563,3.5825,0;2.1219,3.0816,0;-3.6178,-.6219,0;-4.0239,.2919,0;4.3077,5.8605,0;4.8085,6.7261,0;-13.6696,-5.0897,0;-14.0757,-4.1759,0;1.7572,4.448,0;2.6227,3.9472,0;3.943,7.2269,0;3.2598,7.0446,0;-12.7558,-4.6836,0;-13.1619,-3.7698,0;2.2581,5.3136,0;3.1236,4.8127,0;3.6245,5.6782,0;2.759,6.1791,0;-11.842,-4.2774,0;-12.2481,-3.3636,0;-10.9282,-3.8713,0;-11.3343,-2.9575,0;-10.0144,-3.4651,0;-10.4205,-2.5513,0;-9.1006,-3.0589,0;-9.5067,-2.1451,0;-8.1868,-2.6528,0;-8.5929,-1.739,0;-7.273,-2.2466,0;-7.6791,-1.3328,0;-6.3592,-1.8404,0;-6.7653,-.9266,0;-5.4454,-1.4343,0;-5.8515,-.5205,0;-4.9377,-.1143,0;

Duplicates ChEBI188215_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188215_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188215_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188215_s0.sdf

Formula	C₃₀H₆₀
MW	420.8
InChIKey	QIOAXSCBIPZQIO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	90
Rotat_Bonds	22
Unbranched_Chain	12
Chiral_Centers	3
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	15.65
logP	11.2707
PSA	0
MR	144.21
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.42854
PM7_Total_Energy_ev	-4498.49484
PM7_Electronic_Energy_ev	-47857.59133
PM7_Dipole_Debye	0.07806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.689
PM7_LUMO_Energy_ev	3.697
PM7_COSMO_Area_square_ang	532.22
PM7_COSMO_Volue_cubic_ang	672.69
PM7_Electron_Affinity_ev	-3.697
PM7_Ionization_Energy_ev	10.689
PM7_Energy_Gap_ev	14.386
PM7_Global_Hardness_ev	7.193
PM7_Global_Softness_ev	0.13902405116085081
PM7_Chemical_Potential_ev	-3.496
PM7_Electronigativity_ev	3.496
PM7_Back_Donation_Energy_ev	-1.79825
PM7_Electrophilicity_ev	0.8495770888363687
OPENEYE_Name	(1~{S},3~{S})-1-[(3~{R})-3-methylpentadecyl]-3-nonyl-cyclopentane
SMILES	C1CC(CC1CCCCCCCCC)CCC(C)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC[C@H](CC[C@H]1CC[C@@H](C1)CCCCCCCCC)C
InChI	1/C30H60/c1-4-6-8-10-12-13-14-16-17-19-21-28(3)23-24-30-26-25-29(27-30)22-20-18-15-11-9-7-5-2/h28-30H,4-27H2,1-3H3
InChI_3D	1S/C30H60/c1-4-6-8-10-12-13-14-16-17-19-21-28(3)23-24-30-26-25-29(27-30)22-20-18-15-11-9-7-5-2/h28-30H,4-27H2,1-3H3/t28-,29+,30+/m1/s1
AuxInfo	1/0/N:7,6,8,12,11,16,15,19,18,22,21,23,24,25,20,26,27,17,28,13,29,9,14,10,1,2,3,30,4,5/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;;;;s4;s5;s6;s7;s9;s10;s11;s12;s13;s15;s16;s17;s18s20;s19;s22;s23;s24;s25;s26;s27;s28;s8s14s29;s1;s1;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;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;s26;s27;s27;s28;s28;s29;s29;s30;/rC:;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;6.2892,5.2915,0;-15.7003,-5.4452,0;-4.3285,-1.485,0;1.1882,2.4666,0;-2.9071,.2411,0;5.4236,5.7924,0;-14.7865,-5.039,0;1.6891,3.3321,0;-3.8209,-.165,0;4.5581,6.2933,0;-13.8727,-4.6328,0;2.19,4.1976,0;3.6926,6.7942,0;-12.9589,-4.2267,0;2.6908,5.0631,0;3.1917,5.9286,0;-12.0451,-3.8205,0;-11.1313,-3.4144,0;-10.2175,-3.0082,0;-9.3037,-2.602,0;-8.3899,-2.1959,0;-7.4761,-1.7897,0;-6.5623,-1.3835,0;-5.6485,-.9774,0;-4.7347,-.5712,0;.4889,-.1047,0;-.0526,-.4972,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;6.5396,5.7243,0;6.0387,4.8588,0;6.7219,5.0411,0;-15.9033,-4.9883,0;-15.4972,-5.9021,0;-16.1572,-5.6482,0;-4.7854,-1.6881,0;-3.8716,-1.2819,0;-4.1254,-1.9419,0;.7555,2.717,0;1.621,2.2161,0;-3.1101,.698,0;-2.704,-.2158,0;5.1732,5.3597,0;5.6741,6.2252,0;-14.5834,-5.4959,0;-14.9895,-4.5821,0;1.2563,3.5825,0;2.1219,3.0816,0;-3.6178,-.6219,0;-4.0239,.2919,0;4.3077,5.8605,0;4.8085,6.7261,0;-13.6696,-5.0897,0;-14.0757,-4.1759,0;1.7572,4.448,0;2.6227,3.9472,0;3.943,7.2269,0;3.2598,7.0446,0;-12.7558,-4.6836,0;-13.1619,-3.7698,0;2.2581,5.3136,0;3.1236,4.8127,0;3.6245,5.6782,0;2.759,6.1791,0;-11.842,-4.2774,0;-12.2481,-3.3636,0;-10.9282,-3.8713,0;-11.3343,-2.9575,0;-10.0144,-3.4651,0;-10.4205,-2.5513,0;-9.1006,-3.0589,0;-9.5067,-2.1451,0;-8.1868,-2.6528,0;-8.5929,-1.739,0;-7.273,-2.2466,0;-7.6791,-1.3328,0;-6.3592,-1.8404,0;-6.7653,-.9266,0;-5.4454,-1.4343,0;-5.8515,-.5205,0;-4.9377,-.1143,0;
Duplicates	ChEBI188215_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188215_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188215_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188215_s0.sdf