CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1689_s0 (382)

Formula C₂₁H₃₄O₄

MW 350.5

InChIKey NGYONPIMXAHRCT-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 9

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 2.11

logP 2.5384

PSA 77.76

MR 97.7704

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.84141

PM7_Total_Energy_ev -4221.18117

PM7_Electronic_Energy_ev -38703.66453

PM7_Dipole_Debye 5.20372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev 0.998

PM7_COSMO_Area_square_ang 346.92

PM7_COSMO_Volue_cubic_ang 445.07

PM7_Electron_Affinity_ev -0.998

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 10.604

PM7_Global_Hardness_ev 5.302

PM7_Global_Softness_ev 0.18860807242549982

PM7_Chemical_Potential_ev -4.304

PM7_Electronigativity_ev 4.304

PM7_Back_Donation_Energy_ev -1.3255

PM7_Electrophilicity_ev 1.7469271972840437

OPENEYE_Name (3~{R},5~{R},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{S})-1,2-dihydroxyethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one

SMILES C1(=O)CC2(C(CCC2C(CO)O)C3C1C4(CCC(CC4CC3)O)C)C

Canonical_SMILES OC[C@H]([C@@H]1CC[C@@H]2[C@@]1(C)CC(=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/h12-16,18-19,22-23,25H,3-11H2,1-2H3

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/h12-16,18-19,22-23,25H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19-,20+,21-/m1/s1

AuxInfo 1/0/N:19,18,3,4,5,6,7,8,9,2,20,11,15,12,13,14,1,21,10,17,16,24,23,22,25/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;s7;;s1;s3s9;s4s10;s5s12;s6;s7s9;s2s13s14;s8s10s11;s16;s17;;s14s20;d1;s15;s20;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s24;s25;/rC:2.5967,2.5196,0;3.4743,3.0237,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;3.4464,5.1306,0;4.0908,4.366,0;1.7301,3.0186,0;-.5953,-1.6456,0;2.8019,5.8952,0;4.8555,5.0105,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;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;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-1.0876,-1.7334,0;2.9718,6.3654,0;5.3257,4.8405,0;

Duplicates ChEBI1689_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1689_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1689_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1689_s0.sdf

Formula	C₂₁H₃₄O₄
MW	350.5
InChIKey	NGYONPIMXAHRCT-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	9
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	2.11
logP	2.5384
PSA	77.76
MR	97.7704
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.84141
PM7_Total_Energy_ev	-4221.18117
PM7_Electronic_Energy_ev	-38703.66453
PM7_Dipole_Debye	5.20372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	0.998
PM7_COSMO_Area_square_ang	346.92
PM7_COSMO_Volue_cubic_ang	445.07
PM7_Electron_Affinity_ev	-0.998
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	10.604
PM7_Global_Hardness_ev	5.302
PM7_Global_Softness_ev	0.18860807242549982
PM7_Chemical_Potential_ev	-4.304
PM7_Electronigativity_ev	4.304
PM7_Back_Donation_Energy_ev	-1.3255
PM7_Electrophilicity_ev	1.7469271972840437
OPENEYE_Name	(3~{R},5~{R},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{S})-1,2-dihydroxyethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILES	C1(=O)CC2(C(CCC2C(CO)O)C3C1C4(CCC(CC4CC3)O)C)C
Canonical_SMILES	OC[C@H]([C@@H]1CC[C@@H]2[C@@]1(C)CC(=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/h12-16,18-19,22-23,25H,3-11H2,1-2H3
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/h12-16,18-19,22-23,25H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19-,20+,21-/m1/s1
AuxInfo	1/0/N:19,18,3,4,5,6,7,8,9,2,20,11,15,12,13,14,1,21,10,17,16,24,23,22,25/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;s7;;s1;s3s9;s4s10;s5s12;s6;s7s9;s2s13s14;s8s10s11;s16;s17;;s14s20;d1;s15;s20;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s24;s25;/rC:2.5967,2.5196,0;3.4743,3.0237,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;3.4464,5.1306,0;4.0908,4.366,0;1.7301,3.0186,0;-.5953,-1.6456,0;2.8019,5.8952,0;4.8555,5.0105,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;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;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-1.0876,-1.7334,0;2.9718,6.3654,0;5.3257,4.8405,0;
Duplicates	ChEBI1689_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1689_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1689_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1689_s0.sdf