CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3663 (1431)

Formula C₄₃H₇₆O₂

MW 625.07

InChIKey BBJQPKLGPMQWBU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 124

Rotat_Bonds 21

Unbranched_Chain 15

Chiral_Centers 8

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 14.89

logP 13.4209

PSA 26.3

MR 200.65

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.20514

PM7_Total_Energy_ev -6902.50018

PM7_Electronic_Energy_ev -90716.90964

PM7_Dipole_Debye 2.35587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev 1.139

PM7_COSMO_Area_square_ang 660.85

PM7_COSMO_Volue_cubic_ang 917.08

PM7_Electron_Affinity_ev -1.139

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 10.381

PM7_Global_Hardness_ev 5.1905

PM7_Global_Softness_ev 0.1926596666987766

PM7_Chemical_Potential_ev -4.0515

PM7_Electronigativity_ev 4.0515

PM7_Back_Donation_Energy_ev -1.297625

PM7_Electrophilicity_ev 1.5812207157306617

OPENEYE_Name [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hexadecanoate

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C)OC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C

InChI 1/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3

InChI_3D 1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1

AuxInfo 1/0/N:21,23,24,22,19,20,26,28,30,32,34,36,38,37,35,33,31,29,27,39,41,40,25,1,4,8,6,9,7,10,11,5,43,42,2,16,12,15,14,13,3,17,18,44,45/E:(2,3)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s6;;s9;s7;s4;s7s12;s6s12;s8;s5s9;s2s10s13;s11s14s15;s17;s18;;;;;s3;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;s39;s39;s15s22s40;s23s24s41;d3;s3s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;/rC:2.6037,-.4989,0;1.7371,0,0;-1.3247,-1.1159,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-6.4274,-15.2213,0;3.9297,4.5571,0;5.5791,7.2552,0;4.17,7.3753,0;-1.6648,-2.0563,0;-6.0872,-14.2809,0;-2.005,-2.9966,0;-5.7471,-13.3406,0;-2.3452,-3.937,0;-5.4069,-12.4002,0;-2.6854,-4.8774,0;-5.0667,-11.4599,0;-3.0256,-5.8177,0;-4.7265,-10.5195,0;-3.3658,-6.7581,0;-4.3863,-9.5792,0;-3.7059,-7.6984,0;-4.0461,-8.6388,0;6.1034,5.0815,0;5.3388,4.437,0;5.459,5.8461,0;4.5742,3.7925,0;4.8145,6.6107,0;-1.9689,-.3511,0;-.3402,-.9404,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-6.8976,-15.0512,0;-5.9573,-15.3914,0;-6.5975,-15.6915,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;5.9013,6.8729,0;5.2568,7.6375,0;5.9614,7.5775,0;4.5523,7.6976,0;3.7877,7.0531,0;3.8477,7.7576,0;-2.135,-1.8862,0;-1.1947,-2.2264,0;-5.6171,-14.451,0;-6.5574,-14.1109,0;-2.4752,-2.8266,0;-1.5348,-3.1667,0;-5.2769,-13.5107,0;-6.2172,-13.1705,0;-2.8154,-3.7669,0;-1.875,-4.1071,0;-4.9367,-12.5703,0;-5.8771,-12.2301,0;-3.1556,-4.7073,0;-2.2152,-5.0475,0;-4.5965,-11.63,0;-5.5369,-11.2898,0;-3.4958,-5.6476,0;-2.5554,-5.9878,0;-4.2563,-10.6896,0;-5.1967,-10.3494,0;-3.8359,-6.588,0;-2.8956,-6.9282,0;-3.9161,-9.7492,0;-4.8565,-9.4091,0;-4.1761,-7.5283,0;-3.2358,-7.8685,0;-3.576,-8.8089,0;-4.5163,-8.4687,0;6.4257,4.6992,0;6.4857,5.4037,0;5.6611,4.0547,0;5.0166,4.8193,0;5.8413,6.1683,0;5.0766,5.5239,0;4.1919,3.4703,0;4.4322,6.2885,0;

Duplicates ChEBI3663

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3663.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3663.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3663.sdf

Formula	C₄₃H₇₆O₂
MW	625.07
InChIKey	BBJQPKLGPMQWBU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	124
Rotat_Bonds	21
Unbranched_Chain	15
Chiral_Centers	8
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	14.89
logP	13.4209
PSA	26.3
MR	200.65
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.20514
PM7_Total_Energy_ev	-6902.50018
PM7_Electronic_Energy_ev	-90716.90964
PM7_Dipole_Debye	2.35587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	1.139
PM7_COSMO_Area_square_ang	660.85
PM7_COSMO_Volue_cubic_ang	917.08
PM7_Electron_Affinity_ev	-1.139
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	10.381
PM7_Global_Hardness_ev	5.1905
PM7_Global_Softness_ev	0.1926596666987766
PM7_Chemical_Potential_ev	-4.0515
PM7_Electronigativity_ev	4.0515
PM7_Back_Donation_Energy_ev	-1.297625
PM7_Electrophilicity_ev	1.5812207157306617
OPENEYE_Name	[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCCC(C)C)C)C)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
InChI	1/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3
InChI_3D	1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
AuxInfo	1/0/N:21,23,24,22,19,20,26,28,30,32,34,36,38,37,35,33,31,29,27,39,41,40,25,1,4,8,6,9,7,10,11,5,43,42,2,16,12,15,14,13,3,17,18,44,45/E:(2,3)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;s6;;s9;s7;s4;s7s12;s6s12;s8;s5s9;s2s10s13;s11s14s15;s17;s18;;;;;s3;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;s39;s39;s15s22s40;s23s24s41;d3;s3s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;/rC:2.6037,-.4989,0;1.7371,0,0;-1.3247,-1.1159,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-6.4274,-15.2213,0;3.9297,4.5571,0;5.5791,7.2552,0;4.17,7.3753,0;-1.6648,-2.0563,0;-6.0872,-14.2809,0;-2.005,-2.9966,0;-5.7471,-13.3406,0;-2.3452,-3.937,0;-5.4069,-12.4002,0;-2.6854,-4.8774,0;-5.0667,-11.4599,0;-3.0256,-5.8177,0;-4.7265,-10.5195,0;-3.3658,-6.7581,0;-4.3863,-9.5792,0;-3.7059,-7.6984,0;-4.0461,-8.6388,0;6.1034,5.0815,0;5.3388,4.437,0;5.459,5.8461,0;4.5742,3.7925,0;4.8145,6.6107,0;-1.9689,-.3511,0;-.3402,-.9404,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-6.8976,-15.0512,0;-5.9573,-15.3914,0;-6.5975,-15.6915,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;5.9013,6.8729,0;5.2568,7.6375,0;5.9614,7.5775,0;4.5523,7.6976,0;3.7877,7.0531,0;3.8477,7.7576,0;-2.135,-1.8862,0;-1.1947,-2.2264,0;-5.6171,-14.451,0;-6.5574,-14.1109,0;-2.4752,-2.8266,0;-1.5348,-3.1667,0;-5.2769,-13.5107,0;-6.2172,-13.1705,0;-2.8154,-3.7669,0;-1.875,-4.1071,0;-4.9367,-12.5703,0;-5.8771,-12.2301,0;-3.1556,-4.7073,0;-2.2152,-5.0475,0;-4.5965,-11.63,0;-5.5369,-11.2898,0;-3.4958,-5.6476,0;-2.5554,-5.9878,0;-4.2563,-10.6896,0;-5.1967,-10.3494,0;-3.8359,-6.588,0;-2.8956,-6.9282,0;-3.9161,-9.7492,0;-4.8565,-9.4091,0;-4.1761,-7.5283,0;-3.2358,-7.8685,0;-3.576,-8.8089,0;-4.5163,-8.4687,0;6.4257,4.6992,0;6.4857,5.4037,0;5.6611,4.0547,0;5.0166,4.8193,0;5.8413,6.1683,0;5.0766,5.5239,0;4.1919,3.4703,0;4.4322,6.2885,0;
Duplicates	ChEBI3663
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3663.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3663.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3663.sdf