CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27865 (7880)

Formula C₂₉H₄₈O

MW 412.7

InChIKey OSELKOCHBMDKEJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 6

Unbranched_Chain 2

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 7.06

logP 7.9449

PSA 20.23

MR 132.755

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.61764

PM7_Total_Energy_ev -4507.09747

PM7_Electronic_Energy_ev -46708.25194

PM7_Dipole_Debye 2.25215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev 1.266

PM7_COSMO_Area_square_ang 459.95

PM7_COSMO_Volue_cubic_ang 586.88

PM7_Electron_Affinity_ev -1.266

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 10.473

PM7_Global_Hardness_ev 5.2365

PM7_Global_Softness_ev 0.19096724911677648

PM7_Chemical_Potential_ev -3.9705

PM7_Electronigativity_ev 3.9705

PM7_Back_Donation_Energy_ev -1.309125

PM7_Electrophilicity_ev 1.5052869521627041

OPENEYE_Name (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(~{E},1~{R})-4-isopropyl-1-methyl-hex-4-enyl]-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)CCC(=CC)C(C)C)C)C)O

Canonical_SMILES C/C=C(/C(C)C)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/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3

InChI_3D 1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1

AuxInfo 1/0/N:20,23,24,25,21,22,3,27,26,1,5,9,7,10,8,11,12,6,28,29,4,2,17,13,16,15,14,18,19,30/E:(2,3)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s2;;;s7;;s10;s8;s5;s8s13;s7s13;s9;s6s10;s2s11s14;s12s15s16;s3;s18;s19;;;;s4;s26;s4s23s24;s16s25s27;s17;s1;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;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;/rC:2.6037,-.4989,0;1.7371,0,0;2.9807,7.0268,0;2.6407,6.0864,0;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;3.9651,7.2026,0;.8686,.5076,0;5.2163,2.0206,0;1.8322,4.9261,0;1.4805,6.8949,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;1.6563,5.9105,0;4.5742,3.7925,0;-.5953,-1.6456,0;2.6036,-.9989,0;2.6584,7.4091,0;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;3.8772,7.6949,0;4.053,6.7104,0;4.4573,7.2906,0;.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;2.3244,5.014,0;1.34,4.8382,0;1.9201,4.4339,0;.9883,6.807,0;1.9727,6.9829,0;1.3926,7.3872,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;3.6675,5.644,0;2.9029,4.9995,0;4.312,4.8794,0;3.5474,4.2349,0;1.1641,5.8226,0;4.1919,3.4703,0;-1.0876,-1.7334,0;

Duplicates ChEBI27865;ChEBI28604;ChEBI173015_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27865.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27865.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27865.sdf

Formula	C₂₉H₄₈O
MW	412.7
InChIKey	OSELKOCHBMDKEJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	6
Unbranched_Chain	2
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	7.06
logP	7.9449
PSA	20.23
MR	132.755
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.61764
PM7_Total_Energy_ev	-4507.09747
PM7_Electronic_Energy_ev	-46708.25194
PM7_Dipole_Debye	2.25215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	1.266
PM7_COSMO_Area_square_ang	459.95
PM7_COSMO_Volue_cubic_ang	586.88
PM7_Electron_Affinity_ev	-1.266
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	10.473
PM7_Global_Hardness_ev	5.2365
PM7_Global_Softness_ev	0.19096724911677648
PM7_Chemical_Potential_ev	-3.9705
PM7_Electronigativity_ev	3.9705
PM7_Back_Donation_Energy_ev	-1.309125
PM7_Electrophilicity_ev	1.5052869521627041
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(~{E},1~{R})-4-isopropyl-1-methyl-hex-4-enyl]-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)CCC(=CC)C(C)C)C)C)O
Canonical_SMILES	C/C=C(/C(C)C)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/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3
InChI_3D	1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1
AuxInfo	1/0/N:20,23,24,25,21,22,3,27,26,1,5,9,7,10,8,11,12,6,28,29,4,2,17,13,16,15,14,18,19,30/E:(2,3)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s2;;;s7;;s10;s8;s5;s8s13;s7s13;s9;s6s10;s2s11s14;s12s15s16;s3;s18;s19;;;;s4;s26;s4s23s24;s16s25s27;s17;s1;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;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;/rC:2.6037,-.4989,0;1.7371,0,0;2.9807,7.0268,0;2.6407,6.0864,0;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;3.9651,7.2026,0;.8686,.5076,0;5.2163,2.0206,0;1.8322,4.9261,0;1.4805,6.8949,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;1.6563,5.9105,0;4.5742,3.7925,0;-.5953,-1.6456,0;2.6036,-.9989,0;2.6584,7.4091,0;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;3.8772,7.6949,0;4.053,6.7104,0;4.4573,7.2906,0;.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;2.3244,5.014,0;1.34,4.8382,0;1.9201,4.4339,0;.9883,6.807,0;1.9727,6.9829,0;1.3926,7.3872,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;3.6675,5.644,0;2.9029,4.9995,0;4.312,4.8794,0;3.5474,4.2349,0;1.1641,5.8226,0;4.1919,3.4703,0;-1.0876,-1.7334,0;
Duplicates	ChEBI27865;ChEBI28604;ChEBI173015_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27865.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27865.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27865.sdf