CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49275 (14218)

Formula C₂₄H₃₈O₂

MW 358.56

InChIKey MBRXVOBWAQSXOY-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

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 5.55

logP 6.4564

PSA 37.3

MR 109.804

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.79318

PM7_Total_Energy_ev -4053.51657

PM7_Electronic_Energy_ev -38361.02189

PM7_Dipole_Debye 1.83269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev 0.858

PM7_COSMO_Area_square_ang 382.57

PM7_COSMO_Volue_cubic_ang 486.27

PM7_Electron_Affinity_ev -0.858

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 9.997

PM7_Global_Hardness_ev 4.9985

PM7_Global_Softness_ev 0.20006001800540163

PM7_Chemical_Potential_ev -4.1405

PM7_Electronigativity_ev 4.1405

PM7_Back_Donation_Energy_ev -1.249625

PM7_Electrophilicity_ev 1.7148884915474643

OPENEYE_Name (4~{R})-4-[(8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1=C2CCC3C(C2(CCC1)C)CCC4(C3CCC4C(C)CCC(=O)O)C

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

InChI 1/C24H38O2/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/h6,16,18-21H,4-5,7-15H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H38O2/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/h6,16,18-21H,4-5,7-15H2,1-3H3,(H,25,26)/t16-,18+,19-,20+,21+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,4,6,1,23,5,7,10,8,22,9,11,12,24,2,13,16,15,14,3,17,18,25,26/E:(25,26)/F:21,19,20,4,6,1,23,5,7,10,8,22,9,11,12,24,2,13,16,15,14,3,17,18,26,25/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s4;s5;;;s8;s6;s9;s7;s9s13;s8s13;s10;s2s11s14;s12s15s16;s17;s18;;s3;s22;s16s21s23;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;/rC:.8679,-.4977,0;1.7371,0,0;2.1574,6.6598,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;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;.8677,-.9977,0;-.1701,-.4702,0;-.4925,.0863,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;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 ChEBI49275

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49275.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49275.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49275.sdf

Formula	C₂₄H₃₈O₂
MW	358.56
InChIKey	MBRXVOBWAQSXOY-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
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	5.55
logP	6.4564
PSA	37.3
MR	109.804
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.79318
PM7_Total_Energy_ev	-4053.51657
PM7_Electronic_Energy_ev	-38361.02189
PM7_Dipole_Debye	1.83269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	0.858
PM7_COSMO_Area_square_ang	382.57
PM7_COSMO_Volue_cubic_ang	486.27
PM7_Electron_Affinity_ev	-0.858
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	9.997
PM7_Global_Hardness_ev	4.9985
PM7_Global_Softness_ev	0.20006001800540163
PM7_Chemical_Potential_ev	-4.1405
PM7_Electronigativity_ev	4.1405
PM7_Back_Donation_Energy_ev	-1.249625
PM7_Electrophilicity_ev	1.7148884915474643
OPENEYE_Name	(4~{R})-4-[(8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=C2CCC3C(C2(CCC1)C)CCC4(C3CCC4C(C)CCC(=O)O)C
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@]12C)C
InChI	1/C24H38O2/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/h6,16,18-21H,4-5,7-15H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H38O2/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/h6,16,18-21H,4-5,7-15H2,1-3H3,(H,25,26)/t16-,18+,19-,20+,21+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,4,6,1,23,5,7,10,8,22,9,11,12,24,2,13,16,15,14,3,17,18,25,26/E:(25,26)/F:21,19,20,4,6,1,23,5,7,10,8,22,9,11,12,24,2,13,16,15,14,3,17,18,26,25/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s4;s5;;;s8;s6;s9;s7;s9s13;s8s13;s10;s2s11s14;s12s15s16;s17;s18;;s3;s22;s16s21s23;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;/rC:.8679,-.4977,0;1.7371,0,0;2.1574,6.6598,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;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;.8677,-.9977,0;-.1701,-.4702,0;-.4925,.0863,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;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	ChEBI49275
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49275.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49275.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49275.sdf