CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178024 (94218)

Formula C₃₀H₄₈O₂

MW 440.71

InChIKey YVJWSYCNRKXINY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.79

logP 7.6581

PSA 37.3

MR 137.242

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.55179

PM7_Total_Energy_ev -4924.44585

PM7_Electronic_Energy_ev -52636.51731

PM7_Dipole_Debye 3.6001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 458.49

PM7_COSMO_Volue_cubic_ang 612.79

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -4.5375

PM7_Electronigativity_ev 4.5375

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 2.3943372775904175

OPENEYE_Name (~{E},6~{R})-6-[(3~{S},5~{R},10~{S},13~{R},14~{R},17~{R})-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enal

SMILES C12=C(CCC3C1(CCC(C3(C)C)O)C)C4(CCC(C4(CC2)C)C(C)CCC=C(C=O)C)C

Canonical_SMILES O=C/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)/C

InChI 1/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3

InChI_3D 1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1

AuxInfo 1/0/N:21,27,25,26,22,24,23,28,3,29,7,8,10,6,11,13,12,9,4,5,30,15,1,2,14,16,20,17,19,18,31,32/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3s4;s1;s2;s7;s6;;;s10;s11;s8;s10;s11;s1s13s14;s2s12;s9s15s18;s14s16;s5;s17;s18;s19;s20;s20;;s3;s28;s15s27s29;d4;s16;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.1574,6.6598,0;.833,5.5435,0;1.173,6.484,0;2.5967,2.5196,0;3.4748,.0023,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;.5285,7.2486,0;2.6037,.5088,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;-.1514,5.3677,0;-1.7237,.3022,0;2.3274,7.13,0;1.1553,5.1612,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-2.0447,-.0811,0;

Duplicates ChEBI178024

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178024.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178024.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178024.sdf

Formula	C₃₀H₄₈O₂
MW	440.71
InChIKey	YVJWSYCNRKXINY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.79
logP	7.6581
PSA	37.3
MR	137.242
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.55179
PM7_Total_Energy_ev	-4924.44585
PM7_Electronic_Energy_ev	-52636.51731
PM7_Dipole_Debye	3.6001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	458.49
PM7_COSMO_Volue_cubic_ang	612.79
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-4.5375
PM7_Electronigativity_ev	4.5375
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	2.3943372775904175
OPENEYE_Name	(~{E},6~{R})-6-[(3~{S},5~{R},10~{S},13~{R},14~{R},17~{R})-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enal
SMILES	C12=C(CCC3C1(CCC(C3(C)C)O)C)C4(CCC(C4(CC2)C)C(C)CCC=C(C=O)C)C
Canonical_SMILES	O=C/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)/C
InChI	1/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3
InChI_3D	1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1
AuxInfo	1/0/N:21,27,25,26,22,24,23,28,3,29,7,8,10,6,11,13,12,9,4,5,30,15,1,2,14,16,20,17,19,18,31,32/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3s4;s1;s2;s7;s6;;;s10;s11;s8;s10;s11;s1s13s14;s2s12;s9s15s18;s14s16;s5;s17;s18;s19;s20;s20;;s3;s28;s15s27s29;d4;s16;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.1574,6.6598,0;.833,5.5435,0;1.173,6.484,0;2.5967,2.5196,0;3.4748,.0023,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;.5285,7.2486,0;2.6037,.5088,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;-.1514,5.3677,0;-1.7237,.3022,0;2.3274,7.13,0;1.1553,5.1612,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-2.0447,-.0811,0;
Duplicates	ChEBI178024
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178024.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178024.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178024.sdf