CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184009 (98744)

Formula C₂₇H₄₄O

MW 384.64

InChIKey OZRGLPAXIYOWIG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.18

logP 7.5969

PSA 17.07

MR 122.653

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.92442

PM7_Total_Energy_ev -4207.64211

PM7_Electronic_Energy_ev -41995.85497

PM7_Dipole_Debye 3.24353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev 0.895

PM7_COSMO_Area_square_ang 429.95

PM7_COSMO_Volue_cubic_ang 537.2

PM7_Electron_Affinity_ev -0.895

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 9.972

PM7_Global_Hardness_ev 4.986

PM7_Global_Softness_ev 0.20056157240272765

PM7_Chemical_Potential_ev -4.091

PM7_Electronigativity_ev 4.091

PM7_Back_Donation_Energy_ev -1.2465

PM7_Electrophilicity_ev 1.6783274167669475

OPENEYE_Name (6~{R})-6-[(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]-2-methyl-heptan-3-one

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

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

InChI 1/C27H44O/c1-18(2)25(28)14-9-19(3)22-12-13-23-21-11-10-20-8-6-7-16-26(20,4)24(21)15-17-27(22,23)5/h8,18-19,21-24H,6-7,9-17H2,1-5H3

InChI_3D 1S/C27H44O/c1-18(2)25(28)14-9-19(3)22-12-13-23-21-11-10-20-8-6-7-16-26(20,4)24(21)15-17-27(22,23)5/h8,18-19,21-24H,6-7,9-17H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-/m1/s1

AuxInfo 1/0/N:21,22,23,19,20,4,6,1,25,5,7,10,8,24,9,11,12,26,27,2,13,16,15,14,3,17,18,28/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s4;s5;;;s8;s6;s9;s7;s9s13;s8s13;s10;s2s11s14;s12s15s16;s17;s18;;;;s3;s24;s3s21s22;s16s23s25;d3;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;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;/rC:.8679,-.4977,0;1.7371,0,0;6.3847,6.2994,0;;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;5.2244,7.108,0;7.1933,7.4597,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;6.2089,7.2839,0;4.0908,4.366,0;7.3251,5.9595,0;.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;5.3124,6.6158,0;5.1365,7.6002,0;4.7322,7.0201,0;7.1054,7.9519,0;7.2812,6.9675,0;7.6855,7.5476,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.1209,7.7761,0;3.7085,4.0437,0;

Duplicates ChEBI184009

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184009.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184009.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184009.sdf

Formula	C₂₇H₄₄O
MW	384.64
InChIKey	OZRGLPAXIYOWIG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.18
logP	7.5969
PSA	17.07
MR	122.653
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.92442
PM7_Total_Energy_ev	-4207.64211
PM7_Electronic_Energy_ev	-41995.85497
PM7_Dipole_Debye	3.24353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	0.895
PM7_COSMO_Area_square_ang	429.95
PM7_COSMO_Volue_cubic_ang	537.2
PM7_Electron_Affinity_ev	-0.895
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	9.972
PM7_Global_Hardness_ev	4.986
PM7_Global_Softness_ev	0.20056157240272765
PM7_Chemical_Potential_ev	-4.091
PM7_Electronigativity_ev	4.091
PM7_Back_Donation_Energy_ev	-1.2465
PM7_Electrophilicity_ev	1.6783274167669475
OPENEYE_Name	(6~{R})-6-[(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]-2-methyl-heptan-3-one
SMILES	C1=C2CCC3C(C2(CCC1)C)CCC4(C3CCC4C(C)CCC(=O)C(C)C)C
Canonical_SMILES	CC(C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@]12C)C)C
InChI	1/C27H44O/c1-18(2)25(28)14-9-19(3)22-12-13-23-21-11-10-20-8-6-7-16-26(20,4)24(21)15-17-27(22,23)5/h8,18-19,21-24H,6-7,9-17H2,1-5H3
InChI_3D	1S/C27H44O/c1-18(2)25(28)14-9-19(3)22-12-13-23-21-11-10-20-8-6-7-16-26(20,4)24(21)15-17-27(22,23)5/h8,18-19,21-24H,6-7,9-17H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-/m1/s1
AuxInfo	1/0/N:21,22,23,19,20,4,6,1,25,5,7,10,8,24,9,11,12,26,27,2,13,16,15,14,3,17,18,28/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s4;s5;;;s8;s6;s9;s7;s9s13;s8s13;s10;s2s11s14;s12s15s16;s17;s18;;;;s3;s24;s3s21s22;s16s23s25;d3;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;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;/rC:.8679,-.4977,0;1.7371,0,0;6.3847,6.2994,0;;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;5.2244,7.108,0;7.1933,7.4597,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;6.2089,7.2839,0;4.0908,4.366,0;7.3251,5.9595,0;.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;5.3124,6.6158,0;5.1365,7.6002,0;4.7322,7.0201,0;7.1054,7.9519,0;7.2812,6.9675,0;7.6855,7.5476,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.1209,7.7761,0;3.7085,4.0437,0;
Duplicates	ChEBI184009
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184009.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184009.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184009.sdf