CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193348 (106697)

Formula C₂₄H₃₆O₂

MW 356.55

InChIKey JAPZTFSJMJNCBN-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 6.0883

PSA 37.3

MR 109.33

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.50907

PM7_Total_Energy_ev -4025.50178

PM7_Electronic_Energy_ev -37427.72428

PM7_Dipole_Debye 2.15811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.378

PM7_LUMO_Energy_ev 0.848

PM7_COSMO_Area_square_ang 378.58

PM7_COSMO_Volue_cubic_ang 478.86

PM7_Electron_Affinity_ev -0.848

PM7_Ionization_Energy_ev 9.378

PM7_Energy_Gap_ev 10.226

PM7_Global_Hardness_ev 5.113

PM7_Global_Softness_ev 0.19557989438685702

PM7_Chemical_Potential_ev -4.265

PM7_Electronigativity_ev 4.265

PM7_Back_Donation_Energy_ev -1.27825

PM7_Electrophilicity_ev 1.7788211421865832

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

SMILES C1=CC2CCC3C(C2(CC1)C)C=CC4(C3CCC4C(C)CCC(=O)O)C

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

InChI 1/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h4,6,13,15-21H,5,7-12,14H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h4,6,13,15-21H,5,7-12,14H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,20,19,1,6,2,23,8,9,11,10,22,3,7,4,24,12,14,16,15,13,5,18,17,25,26/E:(25,26)/F:21,20,19,1,6,2,23,8,9,11,10,22,3,7,4,24,12,14,16,15,13,5,18,17,26,25/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s6;;s8;;s10;s2s8;s3;s9s13;s10s14;s11;s4s15s16;s7s12s13;s17;s18;;s5;s22;s16s21s23;d5;s5;s1;s2;s3;s4;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;s21;s22;s22;s23;s23;s24;s26;/rC:;.8679,-.4977,0;2.5967,2.5196,0;3.4743,3.0237,0;2.1574,6.6598,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;1.7371,0,0;2.6012,1.5123,0;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;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;-.4326,-.2506,0;.8677,-.9977,0;2.1634,2.7691,0;3.4749,3.5237,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;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;1.3044,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.2356,2.7555,0;2.2356,2.7557,0;1.7355,3.2556,0;4.5332,5.3928,0;5.1777,4.6282,0;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 ChEBI193348

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193348.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193348.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193348.sdf

Formula	C₂₄H₃₆O₂
MW	356.55
InChIKey	JAPZTFSJMJNCBN-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	6.0883
PSA	37.3
MR	109.33
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.50907
PM7_Total_Energy_ev	-4025.50178
PM7_Electronic_Energy_ev	-37427.72428
PM7_Dipole_Debye	2.15811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.378
PM7_LUMO_Energy_ev	0.848
PM7_COSMO_Area_square_ang	378.58
PM7_COSMO_Volue_cubic_ang	478.86
PM7_Electron_Affinity_ev	-0.848
PM7_Ionization_Energy_ev	9.378
PM7_Energy_Gap_ev	10.226
PM7_Global_Hardness_ev	5.113
PM7_Global_Softness_ev	0.19557989438685702
PM7_Chemical_Potential_ev	-4.265
PM7_Electronigativity_ev	4.265
PM7_Back_Donation_Energy_ev	-1.27825
PM7_Electrophilicity_ev	1.7788211421865832
OPENEYE_Name	(4~{R})-4-[(5~{R},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=CC2CCC3C(C2(CC1)C)C=CC4(C3CCC4C(C)CCC(=O)O)C
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C=C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC=C2)C
InChI	1/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h4,6,13,15-21H,5,7-12,14H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h4,6,13,15-21H,5,7-12,14H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,20,19,1,6,2,23,8,9,11,10,22,3,7,4,24,12,14,16,15,13,5,18,17,25,26/E:(25,26)/F:21,20,19,1,6,2,23,8,9,11,10,22,3,7,4,24,12,14,16,15,13,5,18,17,26,25/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s6;;s8;;s10;s2s8;s3;s9s13;s10s14;s11;s4s15s16;s7s12s13;s17;s18;;s5;s22;s16s21s23;d5;s5;s1;s2;s3;s4;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;s21;s22;s22;s23;s23;s24;s26;/rC:;.8679,-.4977,0;2.5967,2.5196,0;3.4743,3.0237,0;2.1574,6.6598,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;1.7371,0,0;2.6012,1.5123,0;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;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;-.4326,-.2506,0;.8677,-.9977,0;2.1634,2.7691,0;3.4749,3.5237,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;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;1.3044,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.2356,2.7555,0;2.2356,2.7557,0;1.7355,3.2556,0;4.5332,5.3928,0;5.1777,4.6282,0;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	ChEBI193348
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193348.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193348.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193348.sdf