CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186792 (101278)

Formula C₂₄H₄₀O₄

MW 392.58

InChIKey CQAGQSQFSWKGEB-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.4779

PSA 77.76

MR 112.601

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.5349

PM7_Total_Energy_ev -4671.59305

PM7_Electronic_Energy_ev -44811.87466

PM7_Dipole_Debye 4.48989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.166

PM7_LUMO_Energy_ev 0.93

PM7_COSMO_Area_square_ang 401.49

PM7_COSMO_Volue_cubic_ang 515.52

PM7_Electron_Affinity_ev -0.93

PM7_Ionization_Energy_ev 10.166

PM7_Energy_Gap_ev 11.096

PM7_Global_Hardness_ev 5.548

PM7_Global_Softness_ev 0.1802451333813987

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -1.387

PM7_Electrophilicity_ev 1.9219470079307859

OPENEYE_Name (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},16~{R},17~{R})-3,16-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]pentanoic acid

SMILES C(=O)(CCC(C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)C)O

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2[C@@H](CCC(=O)O)C)O)C)C

InChI 1/C24H40O4/c1-14(4-7-21(27)28)22-20(26)13-19-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H40O4/c1-14(4-7-21(27)28)22-20(26)13-19-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19+,20-,22+,23+,24+/m1/s1

AuxInfo 1/1/N:21,19,20,23,2,3,22,5,4,7,6,8,9,24,10,15,11,12,13,16,1,14,17,18,27,28,25,26/E:(27,28)/F:21,19,20,23,2,3,22,5,4,7,6,8,9,24,10,15,11,12,13,16,1,14,17,18,27,28,26,25/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;;;s2s8;s3;s4s11;s9s11;;s5s8;s9s14;s7s10s12;s6s13s14;s17;s18;;s1;s22;s14s21s23;d1;s1;s15;s16;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;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;/rC:2.1574,6.6598,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;6.0915,1.5061,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;6.6986,4.158,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;6.585,2.428,0;.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;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;-1.0876,-1.7334,0;7.1914,4.2426,0;

Duplicates ChEBI186792

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186792.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186792.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186792.sdf

Formula	C₂₄H₄₀O₄
MW	392.58
InChIKey	CQAGQSQFSWKGEB-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.4779
PSA	77.76
MR	112.601
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.5349
PM7_Total_Energy_ev	-4671.59305
PM7_Electronic_Energy_ev	-44811.87466
PM7_Dipole_Debye	4.48989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.166
PM7_LUMO_Energy_ev	0.93
PM7_COSMO_Area_square_ang	401.49
PM7_COSMO_Volue_cubic_ang	515.52
PM7_Electron_Affinity_ev	-0.93
PM7_Ionization_Energy_ev	10.166
PM7_Energy_Gap_ev	11.096
PM7_Global_Hardness_ev	5.548
PM7_Global_Softness_ev	0.1802451333813987
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-1.387
PM7_Electrophilicity_ev	1.9219470079307859
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},16~{R},17~{R})-3,16-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]pentanoic acid
SMILES	C(=O)(CCC(C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2[C@@H](CCC(=O)O)C)O)C)C
InChI	1/C24H40O4/c1-14(4-7-21(27)28)22-20(26)13-19-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H40O4/c1-14(4-7-21(27)28)22-20(26)13-19-17-6-5-15-12-16(25)8-10-23(15,2)18(17)9-11-24(19,22)3/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19+,20-,22+,23+,24+/m1/s1
AuxInfo	1/1/N:21,19,20,23,2,3,22,5,4,7,6,8,9,24,10,15,11,12,13,16,1,14,17,18,27,28,25,26/E:(27,28)/F:21,19,20,23,2,3,22,5,4,7,6,8,9,24,10,15,11,12,13,16,1,14,17,18,27,28,26,25/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;;;s2s8;s3;s4s11;s9s11;;s5s8;s9s14;s7s10s12;s6s13s14;s17;s18;;s1;s22;s14s21s23;d1;s1;s15;s16;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;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;/rC:2.1574,6.6598,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;6.0915,1.5061,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;6.6986,4.158,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;6.585,2.428,0;.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;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.8507,6.8663,0;-1.0876,-1.7334,0;7.1914,4.2426,0;
Duplicates	ChEBI186792
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186792.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186792.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186792.sdf