CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17934_s0 (6724)

Formula C₂₁H₃₄O

MW 302.5

InChIKey UJWPMRYSXHLYMB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.27

logP 5.6244

PSA 17.07

MR 94.285

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.42382

PM7_Total_Energy_ev -3334.74946

PM7_Electronic_Energy_ev -31059.01853

PM7_Dipole_Debye 3.03376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.914

PM7_LUMO_Energy_ev 0.729

PM7_COSMO_Area_square_ang 320.64

PM7_COSMO_Volue_cubic_ang 410.12

PM7_Electron_Affinity_ev -0.729

PM7_Ionization_Energy_ev 9.914

PM7_Energy_Gap_ev 10.643

PM7_Global_Hardness_ev 5.3215

PM7_Global_Softness_ev 0.18791694071220522

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -1.330375

PM7_Electrophilicity_ev 1.9816833834445176

OPENEYE_Name 2-[(5~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]acetaldehyde

SMILES C(=O)CC1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C

Canonical_SMILES O=CC[C@H]1CC[C@@H]2[C@@]1(C)CC[C@H]1[C@@H]2CC[C@@H]2[C@@]1(C)CCCC2

InChI 1/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3

InChI_3D 1S/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15-,16-,17-,18+,19+,20-,21+/m1/s1

AuxInfo 1/0/N:19,20,2,3,4,5,9,6,7,8,21,10,11,1,12,16,13,14,15,17,18,22/rA:56cCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;;s7;s3;s8;s4s5;s6;s7s13;s8s13;s9;s10s12s15;s11s14s16;s17;s18;s1s16;d1;s1;s2;s2;s3;s3;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;/rC:6.9904,5.1312,0;;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;6.3461,4.3663,0;7.9748,4.9556,0;6.8202,5.6013,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;4.8965,3.4102,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.7285,4.0442,0;5.9637,4.6885,0;

Duplicates ChEBI17934_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17934_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17934_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17934_s0.sdf

Formula	C₂₁H₃₄O
MW	302.5
InChIKey	UJWPMRYSXHLYMB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.27
logP	5.6244
PSA	17.07
MR	94.285
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.42382
PM7_Total_Energy_ev	-3334.74946
PM7_Electronic_Energy_ev	-31059.01853
PM7_Dipole_Debye	3.03376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.914
PM7_LUMO_Energy_ev	0.729
PM7_COSMO_Area_square_ang	320.64
PM7_COSMO_Volue_cubic_ang	410.12
PM7_Electron_Affinity_ev	-0.729
PM7_Ionization_Energy_ev	9.914
PM7_Energy_Gap_ev	10.643
PM7_Global_Hardness_ev	5.3215
PM7_Global_Softness_ev	0.18791694071220522
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-1.330375
PM7_Electrophilicity_ev	1.9816833834445176
OPENEYE_Name	2-[(5~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]acetaldehyde
SMILES	C(=O)CC1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C
Canonical_SMILES	O=CC[C@H]1CC[C@@H]2[C@@]1(C)CC[C@H]1[C@@H]2CC[C@@H]2[C@@]1(C)CCCC2
InChI	1/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3
InChI_3D	1S/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15-,16-,17-,18+,19+,20-,21+/m1/s1
AuxInfo	1/0/N:19,20,2,3,4,5,9,6,7,8,21,10,11,1,12,16,13,14,15,17,18,22/rA:56cCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;;;s7;s3;s8;s4s5;s6;s7s13;s8s13;s9;s10s12s15;s11s14s16;s17;s18;s1s16;d1;s1;s2;s2;s3;s3;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;/rC:6.9904,5.1312,0;;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;6.3461,4.3663,0;7.9748,4.9556,0;6.8202,5.6013,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;4.8965,3.4102,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.7285,4.0442,0;5.9637,4.6885,0;
Duplicates	ChEBI17934_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17934_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17934_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17934_s0.sdf