CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9481_t1 (4325)

Formula C₂₁H₃₄O₄

MW 350.5

InChIKey CRKRBAZQCHORMA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.5368

PSA 77.76

MR 97.7704

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.52079

PM7_Total_Energy_ev -4220.58056

PM7_Electronic_Energy_ev -39136.76505

PM7_Dipole_Debye 2.75169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.029

PM7_LUMO_Energy_ev 0.107

PM7_COSMO_Area_square_ang 341.04

PM7_COSMO_Volue_cubic_ang 446.65

PM7_Electron_Affinity_ev -0.107

PM7_Ionization_Energy_ev 10.029

PM7_Energy_Gap_ev 10.136

PM7_Global_Hardness_ev 5.068

PM7_Global_Softness_ev 0.19731649565903708

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -1.267

PM7_Electrophilicity_ev 2.4281295382794004

OPENEYE_Name (2~{S})-2-[(3~{R},5~{R},8~{S},9~{S},10~{S},11~{S},13~{S},14~{S},17~{S})-3,11-dihydroxy-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]-2-hydroxy-acetaldehyde

SMILES C(C1CCC2C1(CC(C3C2CCC4C3(CCC(C4)O)C)O)C)(C=O)O

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

InChI 1/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h11-19,23-25H,3-10H2,1-2H3

InChI_3D 1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h11-19,23-25H,3-10H2,1-2H3/t12-,13-,14+,15+,16-,17+,18-,19-,20+,21+/m1/s1

AuxInfo 1/0/N:19,20,4,5,3,2,6,7,8,9,21,11,15,12,13,10,16,1,14,17,18,25,23,24,22/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s1s2;s4s8;s5;s3s12;s12;s6s8;s9s14;s7s11s14;s9s10s13;s17;s18;s1;s1;s15;s16;d21;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;/rC:4.0908,4.366,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;3.4743,3.0237,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.8555,5.0105,0;-.5953,-1.6456,0;1.9981,4.1641,0;3.7863,6.071,0;3.7085,4.0437,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;5.5408,3.4103,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.9542,5.0427,0;4.7675,5.5027,0;-1.0876,-1.7334,0;1.5057,4.2509,0;

Duplicates ChEBI9481_t1;ChEBI89328_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9481_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9481_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9481_t1.sdf

Formula	C₂₁H₃₄O₄
MW	350.5
InChIKey	CRKRBAZQCHORMA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.5368
PSA	77.76
MR	97.7704
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.52079
PM7_Total_Energy_ev	-4220.58056
PM7_Electronic_Energy_ev	-39136.76505
PM7_Dipole_Debye	2.75169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.029
PM7_LUMO_Energy_ev	0.107
PM7_COSMO_Area_square_ang	341.04
PM7_COSMO_Volue_cubic_ang	446.65
PM7_Electron_Affinity_ev	-0.107
PM7_Ionization_Energy_ev	10.029
PM7_Energy_Gap_ev	10.136
PM7_Global_Hardness_ev	5.068
PM7_Global_Softness_ev	0.19731649565903708
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-1.267
PM7_Electrophilicity_ev	2.4281295382794004
OPENEYE_Name	(2~{S})-2-[(3~{R},5~{R},8~{S},9~{S},10~{S},11~{S},13~{S},14~{S},17~{S})-3,11-dihydroxy-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]-2-hydroxy-acetaldehyde
SMILES	C(C1CCC2C1(CC(C3C2CCC4C3(CCC(C4)O)C)O)C)(C=O)O
Canonical_SMILES	O=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)O
InChI	1/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h11-19,23-25H,3-10H2,1-2H3
InChI_3D	1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h11-19,23-25H,3-10H2,1-2H3/t12-,13-,14+,15+,16-,17+,18-,19-,20+,21+/m1/s1
AuxInfo	1/0/N:19,20,4,5,3,2,6,7,8,9,21,11,15,12,13,10,16,1,14,17,18,25,23,24,22/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s1s2;s4s8;s5;s3s12;s12;s6s8;s9s14;s7s11s14;s9s10s13;s17;s18;s1;s1;s15;s16;d21;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;/rC:4.0908,4.366,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;3.4743,3.0237,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.8555,5.0105,0;-.5953,-1.6456,0;1.9981,4.1641,0;3.7863,6.071,0;3.7085,4.0437,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;5.5408,3.4103,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;2.1045,2.4317,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.9542,5.0427,0;4.7675,5.5027,0;-1.0876,-1.7334,0;1.5057,4.2509,0;
Duplicates	ChEBI9481_t1;ChEBI89328_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9481_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9481_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9481_t1.sdf