CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195183_s0 (108375)

Formula C₄₅H₇₈O₂

MW 651.11

InChIKey OHLDETMXEXJUDZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 128

Rotat_Bonds 21

Unbranched_Chain 15

Chiral_Centers 9

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 14.91

logP 13.833

PSA 26.3

MR 209.79

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.25135

PM7_Total_Energy_ev -7174.44584

PM7_Electronic_Energy_ev -98166.07243

PM7_Dipole_Debye 2.3874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev 1.248

PM7_COSMO_Area_square_ang 677.74

PM7_COSMO_Volue_cubic_ang 964.77

PM7_Electron_Affinity_ev -1.248

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 10.293

PM7_Global_Hardness_ev 5.1465

PM7_Global_Softness_ev 0.1943068104537064

PM7_Chemical_Potential_ev -3.8985

PM7_Electronigativity_ev 3.8985

PM7_Back_Donation_Energy_ev -1.286625

PM7_Electrophilicity_ev 1.4765668172544448

OPENEYE_Name [(3~{R},8~{R},9~{S},10~{R},13~{R},14~{R},17~{S})-17-[(~{E},1~{S},4~{S})-4-ethyl-1,5-dimethyl-hex-2-enyl]-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=CC(CC)C(C)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](/C=C/[C@H](C(C)C)CC)C)C)C1)C

InChI 1/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3

InChI_3D 1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23+/t35-,36+,38+,39+,40-,41+,42-,44-,45+/m0/s1

AuxInfo 1/0/N:23,24,26,27,25,21,22,29,30,32,34,36,38,40,42,41,39,37,35,33,31,28,3,4,1,6,10,8,11,9,12,13,7,45,43,44,2,18,14,17,16,15,5,19,20,46,47/E:(3,4)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s1;s2;;;s8;;s11;s9;s6;s9s14;s8s14;s10;s7s11;s2s12s15;s13s16s17;s19;s20;;;;;;s5;s23;s24;s28;s29;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;s3s17s25;s4s30;s26s27s44;d5;s5s18;s1;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;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;s42;s43;s44;s45;/rC:2.6037,-.4989,0;1.7371,0,0;5.3388,4.437,0;5.163,5.4214,0;-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;7.2166,4.5367,0;3.9297,4.5571,0;6.0477,7.475,0;4.6386,7.5951,0;-1.6648,-2.0563,0;-6.0872,-14.2809,0;6.5721,5.3013,0;-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;4.5742,3.7925,0;5.9276,6.0659,0;5.2831,6.8305,0;-1.9689,-.3511,0;-.3402,-.9404,0;2.6036,-.9989,0;5.8091,4.267,0;4.6928,5.5914,0;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;6.8343,4.2144,0;7.5989,4.8589,0;7.5388,4.1544,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.37,7.0927,0;5.7255,7.8573,0;6.43,7.7973,0;5.0209,7.9174,0;4.2563,7.2729,0;4.3164,7.9774,0;-2.135,-1.8862,0;-1.1947,-2.2264,0;-5.6171,-14.451,0;-6.5574,-14.1109,0;6.9544,5.6235,0;6.1898,4.9791,0;-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;4.1919,3.4703,0;6.3099,6.3882,0;4.9008,6.5083,0;

Duplicates ChEBI195183_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195183_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195183_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195183_s0.sdf

Formula	C₄₅H₇₈O₂
MW	651.11
InChIKey	OHLDETMXEXJUDZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	128
Rotat_Bonds	21
Unbranched_Chain	15
Chiral_Centers	9
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	14.91
logP	13.833
PSA	26.3
MR	209.79
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.25135
PM7_Total_Energy_ev	-7174.44584
PM7_Electronic_Energy_ev	-98166.07243
PM7_Dipole_Debye	2.3874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	1.248
PM7_COSMO_Area_square_ang	677.74
PM7_COSMO_Volue_cubic_ang	964.77
PM7_Electron_Affinity_ev	-1.248
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	10.293
PM7_Global_Hardness_ev	5.1465
PM7_Global_Softness_ev	0.1943068104537064
PM7_Chemical_Potential_ev	-3.8985
PM7_Electronigativity_ev	3.8985
PM7_Back_Donation_Energy_ev	-1.286625
PM7_Electrophilicity_ev	1.4765668172544448
OPENEYE_Name	[(3~{R},8~{R},9~{S},10~{R},13~{R},14~{R},17~{S})-17-[(~{E},1~{S},4~{S})-4-ethyl-1,5-dimethyl-hex-2-enyl]-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=CC(CC)C(C)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](/C=C/[C@H](C(C)C)CC)C)C)C1)C
InChI	1/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3
InChI_3D	1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23+/t35-,36+,38+,39+,40-,41+,42-,44-,45+/m0/s1
AuxInfo	1/0/N:23,24,26,27,25,21,22,29,30,32,34,36,38,40,42,41,39,37,35,33,31,28,3,4,1,6,10,8,11,9,12,13,7,45,43,44,2,18,14,17,16,15,5,19,20,46,47/E:(3,4)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s1;s2;;;s8;;s11;s9;s6;s9s14;s8s14;s10;s7s11;s2s12s15;s13s16s17;s19;s20;;;;;;s5;s23;s24;s28;s29;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;s3s17s25;s4s30;s26s27s44;d5;s5s18;s1;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;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;s42;s43;s44;s45;/rC:2.6037,-.4989,0;1.7371,0,0;5.3388,4.437,0;5.163,5.4214,0;-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;7.2166,4.5367,0;3.9297,4.5571,0;6.0477,7.475,0;4.6386,7.5951,0;-1.6648,-2.0563,0;-6.0872,-14.2809,0;6.5721,5.3013,0;-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;4.5742,3.7925,0;5.9276,6.0659,0;5.2831,6.8305,0;-1.9689,-.3511,0;-.3402,-.9404,0;2.6036,-.9989,0;5.8091,4.267,0;4.6928,5.5914,0;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;6.8343,4.2144,0;7.5989,4.8589,0;7.5388,4.1544,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.37,7.0927,0;5.7255,7.8573,0;6.43,7.7973,0;5.0209,7.9174,0;4.2563,7.2729,0;4.3164,7.9774,0;-2.135,-1.8862,0;-1.1947,-2.2264,0;-5.6171,-14.451,0;-6.5574,-14.1109,0;6.9544,5.6235,0;6.1898,4.9791,0;-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;4.1919,3.4703,0;6.3099,6.3882,0;4.9008,6.5083,0;
Duplicates	ChEBI195183_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195183_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195183_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195183_s0.sdf