CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187211 (101655)

Formula C₂₅H₃₈O

MW 354.57

InChIKey QIVWKKGISABDKH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.85

logP 5.9758

PSA 20.23

MR 112.163

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.41213

PM7_Total_Energy_ev -3879.26625

PM7_Electronic_Energy_ev -37450.05137

PM7_Dipole_Debye 2.2349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev 1.275

PM7_COSMO_Area_square_ang 390.42

PM7_COSMO_Volue_cubic_ang 490.73

PM7_Electron_Affinity_ev -1.275

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 10.509

PM7_Global_Hardness_ev 5.2545

PM7_Global_Softness_ev 0.1903130649919117

PM7_Chemical_Potential_ev -3.9795

PM7_Electronigativity_ev 3.9795

PM7_Back_Donation_Energy_ev -1.313625

PM7_Electrophilicity_ev 1.5069388381387383

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

SMILES C(#CCC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C)C

Canonical_SMILES CC#CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C

InChI 1/C25H38O/c1-5-6-7-17(2)21-10-11-22-20-9-8-18-16-19(26)12-14-24(18,3)23(20)13-15-25(21,22)4/h8,17,19-23,26H,7,9-16H2,1-4H3

InChI_3D 1S/C25H38O/c1-5-6-7-17(2)21-10-11-22-20-9-8-18-16-19(26)12-14-24(18,3)23(20)13-15-25(21,22)4/h8,17,19-23,26H,7,9-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,24+,25-/m1/s1

AuxInfo 1/0/N:20,23,21,22,1,2,24,3,5,9,7,10,8,11,12,6,25,4,17,13,16,15,14,18,19,26/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;;;s7;;s10;s8;s5;s8s13;s7s13;s9;s6s10;s4s11s14;s12s15s16;s1;s18;s19;;s2;s16s23s24;s17;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;/rC:2.6407,6.0864,0;3.2852,5.3217,0;2.6037,-.4989,0;1.7371,0,0;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;1.9963,6.851,0;.8686,.5076,0;5.2163,2.0206,0;5.3388,4.437,0;3.9297,4.5571,0;4.5742,3.7925,0;-.5953,-1.6456,0;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;2.3786,7.1732,0;1.614,6.5287,0;1.674,7.2333,0;.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;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;3.5474,4.2349,0;4.312,4.8794,0;4.1919,3.4703,0;-1.0876,-1.7334,0;

Duplicates ChEBI187211

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187211.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187211.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187211.sdf

Formula	C₂₅H₃₈O
MW	354.57
InChIKey	QIVWKKGISABDKH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.85
logP	5.9758
PSA	20.23
MR	112.163
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.41213
PM7_Total_Energy_ev	-3879.26625
PM7_Electronic_Energy_ev	-37450.05137
PM7_Dipole_Debye	2.2349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	1.275
PM7_COSMO_Area_square_ang	390.42
PM7_COSMO_Volue_cubic_ang	490.73
PM7_Electron_Affinity_ev	-1.275
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	10.509
PM7_Global_Hardness_ev	5.2545
PM7_Global_Softness_ev	0.1903130649919117
PM7_Chemical_Potential_ev	-3.9795
PM7_Electronigativity_ev	3.9795
PM7_Back_Donation_Energy_ev	-1.313625
PM7_Electrophilicity_ev	1.5069388381387383
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(1~{R})-1-methylpent-3-ynyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C(#CCC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C)C
Canonical_SMILES	CC#CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
InChI	1/C25H38O/c1-5-6-7-17(2)21-10-11-22-20-9-8-18-16-19(26)12-14-24(18,3)23(20)13-15-25(21,22)4/h8,17,19-23,26H,7,9-16H2,1-4H3
InChI_3D	1S/C25H38O/c1-5-6-7-17(2)21-10-11-22-20-9-8-18-16-19(26)12-14-24(18,3)23(20)13-15-25(21,22)4/h8,17,19-23,26H,7,9-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,24+,25-/m1/s1
AuxInfo	1/0/N:20,23,21,22,1,2,24,3,5,9,7,10,8,11,12,6,25,4,17,13,16,15,14,18,19,26/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;;;s7;;s10;s8;s5;s8s13;s7s13;s9;s6s10;s4s11s14;s12s15s16;s1;s18;s19;;s2;s16s23s24;s17;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;/rC:2.6407,6.0864,0;3.2852,5.3217,0;2.6037,-.4989,0;1.7371,0,0;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;1.9963,6.851,0;.8686,.5076,0;5.2163,2.0206,0;5.3388,4.437,0;3.9297,4.5571,0;4.5742,3.7925,0;-.5953,-1.6456,0;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;2.3786,7.1732,0;1.614,6.5287,0;1.674,7.2333,0;.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;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;3.5474,4.2349,0;4.312,4.8794,0;4.1919,3.4703,0;-1.0876,-1.7334,0;
Duplicates	ChEBI187211
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187211.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187211.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187211.sdf