CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193404_s0 (106747)

Formula C₃₀H₄₈O

MW 424.71

InChIKey BALNAVKTUKBYSD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

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 7.31

logP 7.9669

PSA 20.23

MR 137.088

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.451

PM7_Total_Energy_ev -4629.09281

PM7_Electronic_Energy_ev -48662.16845

PM7_Dipole_Debye 1.80564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev 1.028

PM7_COSMO_Area_square_ang 467.26

PM7_COSMO_Volue_cubic_ang 607.48

PM7_Electron_Affinity_ev -1.028

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 10.209

PM7_Global_Hardness_ev 5.1045

PM7_Global_Softness_ev 0.19590557351356647

PM7_Chemical_Potential_ev -4.0765

PM7_Electronigativity_ev 4.0765

PM7_Back_Donation_Energy_ev -1.276125

PM7_Electrophilicity_ev 1.6277649377999803

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

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C=CC(C(=C)C)C(C)C)C)C)C)O

Canonical_SMILES 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)C(C)C)C)C)C1)C

InChI 1/C30H48O/c1-19(2)24(20(3)4)10-8-21(5)26-12-13-27-25-11-9-22-18-23(31)14-16-29(22,6)28(25)15-17-30(26,27)7/h8-10,20-21,23-28,31H,1,11-18H2,2-7H3

InChI_3D 1S/C30H48O/c1-19(2)24(20(3)4)10-8-21(5)26-12-13-27-25-11-9-22-18-23(31)14-16-29(22,6)28(25)15-17-30(26,27)7/h8-10,20-21,23-28,31H,1,11-18H2,2-7H3/b10-8+/t21-,23+,24-,25+,26-,27-,28-,29+,30-/m1/s1

AuxInfo 1/0/N:3,22,26,27,25,23,24,5,1,4,7,11,9,12,10,13,14,8,6,30,29,2,19,28,15,18,17,16,20,21,31/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;d3;s1;s2;;;s9;;s12;s10;s7;s10s15;s9s15;s11;s8s12;s2s13s16;s14s17s18;s6;s20;s21;;;;s4s6;s5s18s25;s26s27s28;s19;s1;s3;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s31;/rC:2.6037,-.4989,0;1.7371,0,0;3.8153,7.2282,0;4.6796,5.9949,0;4.8555,5.0105,0;4.7998,7.404,0;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;5.1397,8.3444,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;6.8533,6.5192,0;6.7332,5.1101,0;5.4442,6.6394,0;4.0908,4.366,0;6.0887,5.8748,0;-.5953,-1.6456,0;2.6036,-.9989,0;3.6454,6.7579,0;3.4931,7.6105,0;4.2094,6.1649,0;5.3257,4.8405,0;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;4.6695,8.5144,0;5.6099,8.1745,0;5.3097,8.8147,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.5311,6.9016,0;7.1756,6.1369,0;7.2357,6.8415,0;7.1155,5.4324,0;6.3509,4.7879,0;7.0555,4.7278,0;5.8265,6.9616,0;3.7085,4.0437,0;5.7064,5.5525,0;-1.0876,-1.7334,0;

Duplicates ChEBI193404_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193404_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193404_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193404_s0.sdf

Formula	C₃₀H₄₈O
MW	424.71
InChIKey	BALNAVKTUKBYSD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
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	7.31
logP	7.9669
PSA	20.23
MR	137.088
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.451
PM7_Total_Energy_ev	-4629.09281
PM7_Electronic_Energy_ev	-48662.16845
PM7_Dipole_Debye	1.80564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	1.028
PM7_COSMO_Area_square_ang	467.26
PM7_COSMO_Volue_cubic_ang	607.48
PM7_Electron_Affinity_ev	-1.028
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	10.209
PM7_Global_Hardness_ev	5.1045
PM7_Global_Softness_ev	0.19590557351356647
PM7_Chemical_Potential_ev	-4.0765
PM7_Electronigativity_ev	4.0765
PM7_Back_Donation_Energy_ev	-1.276125
PM7_Electrophilicity_ev	1.6277649377999803
OPENEYE_Name	(3~{S},8~{S},9~{R},10~{R},13~{R},14~{R},17~{R})-17-[(1~{R},2~{E},4~{R})-4-isopropyl-1,5-dimethyl-hexa-2,5-dienyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C=CC(C(=C)C)C(C)C)C)C)C)O
Canonical_SMILES	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)C(C)C)C)C)C1)C
InChI	1/C30H48O/c1-19(2)24(20(3)4)10-8-21(5)26-12-13-27-25-11-9-22-18-23(31)14-16-29(22,6)28(25)15-17-30(26,27)7/h8-10,20-21,23-28,31H,1,11-18H2,2-7H3
InChI_3D	1S/C30H48O/c1-19(2)24(20(3)4)10-8-21(5)26-12-13-27-25-11-9-22-18-23(31)14-16-29(22,6)28(25)15-17-30(26,27)7/h8-10,20-21,23-28,31H,1,11-18H2,2-7H3/b10-8+/t21-,23+,24-,25+,26-,27-,28-,29+,30-/m1/s1
AuxInfo	1/0/N:3,22,26,27,25,23,24,5,1,4,7,11,9,12,10,13,14,8,6,30,29,2,19,28,15,18,17,16,20,21,31/E:(3,4)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;d3;s1;s2;;;s9;;s12;s10;s7;s10s15;s9s15;s11;s8s12;s2s13s16;s14s17s18;s6;s20;s21;;;;s4s6;s5s18s25;s26s27s28;s19;s1;s3;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s31;/rC:2.6037,-.4989,0;1.7371,0,0;3.8153,7.2282,0;4.6796,5.9949,0;4.8555,5.0105,0;4.7998,7.404,0;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;5.1397,8.3444,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;6.8533,6.5192,0;6.7332,5.1101,0;5.4442,6.6394,0;4.0908,4.366,0;6.0887,5.8748,0;-.5953,-1.6456,0;2.6036,-.9989,0;3.6454,6.7579,0;3.4931,7.6105,0;4.2094,6.1649,0;5.3257,4.8405,0;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;4.6695,8.5144,0;5.6099,8.1745,0;5.3097,8.8147,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.5311,6.9016,0;7.1756,6.1369,0;7.2357,6.8415,0;7.1155,5.4324,0;6.3509,4.7879,0;7.0555,4.7278,0;5.8265,6.9616,0;3.7085,4.0437,0;5.7064,5.5525,0;-1.0876,-1.7334,0;
Duplicates	ChEBI193404_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193404_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193404_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193404_s0.sdf