CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3198_s0 (1101)

Formula C₃₀H₅₀O₄

MW 474.72

InChIKey FPMQKXQOBKDVHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 5.6796

PSA 77.76

MR 140.077

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.0733

PM7_Total_Energy_ev -5542.60048

PM7_Electronic_Energy_ev -60931.12462

PM7_Dipole_Debye 4.67469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev 0.887

PM7_COSMO_Area_square_ang 468.08

PM7_COSMO_Volue_cubic_ang 637.71

PM7_Electron_Affinity_ev -0.887

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 10.105

PM7_Global_Hardness_ev 5.0525

PM7_Global_Softness_ev 0.1979218208807521

PM7_Chemical_Potential_ev -4.1655

PM7_Electronigativity_ev 4.1655

PM7_Back_Donation_Energy_ev -1.263125

PM7_Electrophilicity_ev 1.7171093765462642

OPENEYE_Name (3~{S},8~{R},9~{S},10~{R},13~{S},14~{R},17~{R})-17-[(1~{R},4~{S})-4,5-dihydroxy-1,5-dimethyl-hexyl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

SMILES C1=C2C(CCC(C2(C)C)O)C3(C(=O)CC4(C(CCC4(C3C1)C)C(C)CCC(C(C)(C)O)O)C)C

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

InChI 1/C30H50O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-24,31-32,34H,9,11-17H2,1-8H3

InChI_3D 1S/C30H50O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-24,31-32,34H,9,11-17H2,1-8H3/t18-,19-,21-,22-,23+,24+,28-,29+,30-/m1/s1

AuxInfo 1/0/N:23,18,19,24,25,22,21,20,26,1,6,4,27,8,7,9,5,28,12,2,10,11,13,29,3,14,30,17,16,15,32,33,31,34/E:(2,3)(4,5)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;;s6;s7;s2s6;s4;s7;s8;s2s13;s3s10s11;s5s12;s9s11s16;s14;s14;s15;s16;s17;;;;;s26;s12s23s26;s27;s24s25s29;d3;s13;s29;s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s32;s33;s34;/rC:2.6037,-.4989,0;1.7371,0,0;2.5967,2.5196,0;3.4748,.0023,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;1.7358,1.0056,0;3.4759,1.0071,0;5.2187,3.0279,0;;.8679,-.4977,0;2.6012,1.5123,0;4.349,2.5184,0;4.3477,1.5084,0;1.5096,-1.2646,0;-.256,-1.8391,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;6.3847,6.2994,0;7.1493,6.9439,0;1.7301,3.0186,0;-1.7237,.3022,0;7.0292,5.5348,0;7.7938,6.1793,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;3.4764,1.5071,0;5.5408,3.4103,0;-.1701,-.4702,0;1.1261,-1.5855,0;1.8931,-.9438,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;3.1042,.5138,0;2.1042,.5108,0;2.6057,.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;5.1777,4.6282,0;4.5332,5.3928,0;5.9423,5.2726,0;5.2978,6.0373,0;3.7085,4.0437,0;6.0624,6.6817,0;-2.0447,-.0811,0;6.8592,5.0646,0;8.286,6.2672,0;

Duplicates ChEBI3198_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3198_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3198_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3198_s0.sdf

Formula	C₃₀H₅₀O₄
MW	474.72
InChIKey	FPMQKXQOBKDVHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	5.6796
PSA	77.76
MR	140.077
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.0733
PM7_Total_Energy_ev	-5542.60048
PM7_Electronic_Energy_ev	-60931.12462
PM7_Dipole_Debye	4.67469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	0.887
PM7_COSMO_Area_square_ang	468.08
PM7_COSMO_Volue_cubic_ang	637.71
PM7_Electron_Affinity_ev	-0.887
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	10.105
PM7_Global_Hardness_ev	5.0525
PM7_Global_Softness_ev	0.1979218208807521
PM7_Chemical_Potential_ev	-4.1655
PM7_Electronigativity_ev	4.1655
PM7_Back_Donation_Energy_ev	-1.263125
PM7_Electrophilicity_ev	1.7171093765462642
OPENEYE_Name	(3~{S},8~{R},9~{S},10~{R},13~{S},14~{R},17~{R})-17-[(1~{R},4~{S})-4,5-dihydroxy-1,5-dimethyl-hexyl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILES	C1=C2C(CCC(C2(C)C)O)C3(C(=O)CC4(C(CCC4(C3C1)C)C(C)CCC(C(C)(C)O)O)C)C
Canonical_SMILES	C[C@@H]([C@H]1CC[C@]2([C@@]1(C)CC(=O)[C@]1([C@@H]2CC=C2[C@H]1CC[C@@H](C2(C)C)O)C)C)CC[C@@H](C(O)(C)C)O
InChI	1/C30H50O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-24,31-32,34H,9,11-17H2,1-8H3
InChI_3D	1S/C30H50O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-24,31-32,34H,9,11-17H2,1-8H3/t18-,19-,21-,22-,23+,24+,28-,29+,30-/m1/s1
AuxInfo	1/0/N:23,18,19,24,25,22,21,20,26,1,6,4,27,8,7,9,5,28,12,2,10,11,13,29,3,14,30,17,16,15,32,33,31,34/E:(2,3)(4,5)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;;s6;s7;s2s6;s4;s7;s8;s2s13;s3s10s11;s5s12;s9s11s16;s14;s14;s15;s16;s17;;;;;s26;s12s23s26;s27;s24s25s29;d3;s13;s29;s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s32;s33;s34;/rC:2.6037,-.4989,0;1.7371,0,0;2.5967,2.5196,0;3.4748,.0023,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;1.7358,1.0056,0;3.4759,1.0071,0;5.2187,3.0279,0;;.8679,-.4977,0;2.6012,1.5123,0;4.349,2.5184,0;4.3477,1.5084,0;1.5096,-1.2646,0;-.256,-1.8391,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;6.3847,6.2994,0;7.1493,6.9439,0;1.7301,3.0186,0;-1.7237,.3022,0;7.0292,5.5348,0;7.7938,6.1793,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;3.4764,1.5071,0;5.5408,3.4103,0;-.1701,-.4702,0;1.1261,-1.5855,0;1.8931,-.9438,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;3.1042,.5138,0;2.1042,.5108,0;2.6057,.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;5.1777,4.6282,0;4.5332,5.3928,0;5.9423,5.2726,0;5.2978,6.0373,0;3.7085,4.0437,0;6.0624,6.6817,0;-2.0447,-.0811,0;6.8592,5.0646,0;8.286,6.2672,0;
Duplicates	ChEBI3198_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3198_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3198_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3198_s0.sdf