CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185672 (100272)

Formula C₂₄H₃₀O₄

MW 382.5

InChIKey NQKQGGHYLFQMPH-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 4.5105

PSA 71.44

MR 109.256

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.54838

PM7_Total_Energy_ev -4534.3865

PM7_Electronic_Energy_ev -39903.57423

PM7_Dipole_Debye 6.90847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.939

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 387.41

PM7_COSMO_Volue_cubic_ang 481.67

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 9.939

PM7_Energy_Gap_ev 9.196

PM7_Global_Hardness_ev 4.598

PM7_Global_Softness_ev 0.21748586341887777

PM7_Chemical_Potential_ev -5.341

PM7_Electronigativity_ev 5.341

PM7_Back_Donation_Energy_ev -1.1495

PM7_Electrophilicity_ev 3.102031426707264

OPENEYE_Name (4~{R})-4-[(8~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,12-dioxo-7,8,14,15,16,17-hexahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1=CC2(C(=CC1=O)CCC3C2=CC(=O)C4(C3CCC4C(C)CCC(=O)O)C)C

Canonical_SMILES OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C=C1[C@H]2CCC2=CC(=O)C=C[C@]12C)C

InChI 1/C24H30O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h10-14,17-19H,4-9H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H30O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h10-14,17-19H,4-9H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,10,11,13,12,22,1,4,2,3,24,5,7,14,16,15,6,8,9,17,18,25,26,27,28/E:(27,28)/F:21,19,20,23,10,11,13,12,22,1,4,2,3,24,5,7,14,16,15,6,8,9,17,18,25,26,28,27/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1s2;s3;;s5;s10;;s12;s6s11;s12s14;s13;s4s5s6;s8s15s16;s17;s18;;s9;s22;s16s21s23;d7;d8;d9;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;/rC:0,1.0056,0;.8679,-.4977,0;2.5967,2.5196,0;.8679,1.5135,0;1.7371,0,0;2.6012,1.5123,0;;3.4743,3.0237,0;2.1574,6.6598,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;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;-.8653,-.5013,0;3.4755,4.0237,0;2.4973,7.6003,0;1.173,6.484,0;-.4337,1.2543,0;.8677,-.9977,0;2.1634,2.7691,0;.8679,2.0135,0;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;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;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;

Duplicates ChEBI185672

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185672.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185672.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185672.sdf

Formula	C₂₄H₃₀O₄
MW	382.5
InChIKey	NQKQGGHYLFQMPH-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	4.5105
PSA	71.44
MR	109.256
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.54838
PM7_Total_Energy_ev	-4534.3865
PM7_Electronic_Energy_ev	-39903.57423
PM7_Dipole_Debye	6.90847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.939
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	387.41
PM7_COSMO_Volue_cubic_ang	481.67
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	9.939
PM7_Energy_Gap_ev	9.196
PM7_Global_Hardness_ev	4.598
PM7_Global_Softness_ev	0.21748586341887777
PM7_Chemical_Potential_ev	-5.341
PM7_Electronigativity_ev	5.341
PM7_Back_Donation_Energy_ev	-1.1495
PM7_Electrophilicity_ev	3.102031426707264
OPENEYE_Name	(4~{R})-4-[(8~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,12-dioxo-7,8,14,15,16,17-hexahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=CC2(C(=CC1=O)CCC3C2=CC(=O)C4(C3CCC4C(C)CCC(=O)O)C)C
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C=C1[C@H]2CCC2=CC(=O)C=C[C@]12C)C
InChI	1/C24H30O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h10-14,17-19H,4-9H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H30O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h10-14,17-19H,4-9H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,10,11,13,12,22,1,4,2,3,24,5,7,14,16,15,6,8,9,17,18,25,26,27,28/E:(27,28)/F:21,19,20,23,10,11,13,12,22,1,4,2,3,24,5,7,14,16,15,6,8,9,17,18,25,26,28,27/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1s2;s3;;s5;s10;;s12;s6s11;s12s14;s13;s4s5s6;s8s15s16;s17;s18;;s9;s22;s16s21s23;d7;d8;d9;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s28;/rC:0,1.0056,0;.8679,-.4977,0;2.5967,2.5196,0;.8679,1.5135,0;1.7371,0,0;2.6012,1.5123,0;;3.4743,3.0237,0;2.1574,6.6598,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;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;-.8653,-.5013,0;3.4755,4.0237,0;2.4973,7.6003,0;1.173,6.484,0;-.4337,1.2543,0;.8677,-.9977,0;2.1634,2.7691,0;.8679,2.0135,0;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;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;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;
Duplicates	ChEBI185672
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185672.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185672.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185672.sdf