CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182951 (97849)

Formula C₃₀H₄₈O₃

MW 456.71

InChIKey PLFNGFVQAIAQFS-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.44

logP 7.2556

PSA 57.53

MR 139.334

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.88107

PM7_Total_Energy_ev -5220.83068

PM7_Electronic_Energy_ev -54202.93579

PM7_Dipole_Debye 2.57952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev 0.681

PM7_COSMO_Area_square_ang 480.96

PM7_COSMO_Volue_cubic_ang 623.31

PM7_Electron_Affinity_ev -0.681

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 9.896

PM7_Global_Hardness_ev 4.948

PM7_Global_Softness_ev 0.2021018593371059

PM7_Chemical_Potential_ev -4.267

PM7_Electronigativity_ev 4.267

PM7_Back_Donation_Energy_ev -1.237

PM7_Electrophilicity_ev 1.8398634801940177

OPENEYE_Name (3~{S},4~{S},5~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-3-hydroxy-17-[(~{Z},1~{R})-4-isopropyl-1-methyl-hex-4-enyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-4-carboxylic acid

SMILES C1=C2C3CCC(C3(CCC2C4(CCC(C(C4C1)C(=O)O)O)C)C)C(C)CCC(=CC)C(C)C

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

InChI 1/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/f/h32H

InChI_3D 1S/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/b20-7-/t19-,22-,23+,24+,25+,26+,27+,29-,30-/m1/s1

AuxInfo 1/1/N:21,24,25,26,23,22,3,28,27,1,6,9,7,8,10,11,12,29,30,4,2,17,13,14,16,18,15,5,20,19,33,31,32/E:(2,3)(32,33)/F:21,24,25,26,23,22,3,28,27,1,6,9,7,8,10,11,12,29,30,4,2,17,13,14,16,18,15,5,20,19,33,32,31/E:(2,3)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s1;;;s7;;s8;s10;s2s7;s2s8;s5;s6s15;s9;s10s15;s12s14s16;s11s13s17;s3;s19;s20;;;;s4;s27;s4s24s25;s17s26s28;d5;s5;s18;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s32;s33;/rC:3.4748,.0023,0;3.4759,1.0071,0;1.6563,5.9105,0;2.6408,6.0864,0;1.9909,-1.8399,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;4.3477,1.5084,0;2.6012,1.5123,0;.8679,-.4977,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;1.3164,4.9701,0;2.6037,.5088,0;5.2163,2.0206,0;2.0402,7.3667,0;3.3206,7.9673,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;2.9807,7.0268,0;4.5742,3.7925,0;2.9759,-1.6676,0;1.6475,-2.7791,0;-.5953,-1.6456,0;3.9075,-.2483,0;1.3341,6.2928,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;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;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.9151,1.7591,0;3.0337,1.7632,0;.5468,-.881,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;1.7866,4.8001,0;.8462,5.14,0;1.1464,4.4999,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.2102,7.837,0;1.8703,6.8965,0;1.57,7.5367,0;3.7908,7.7973,0;2.8504,8.1372,0;3.4906,8.4375,0;5.6611,4.0547,0;5.0166,4.8193,0;5.7211,4.7592,0;2.9029,4.9995,0;3.6675,5.644,0;4.312,4.8794,0;3.5474,4.2349,0;3.4509,6.8568,0;4.1919,3.4703,0;1.9684,-3.1625,0;-1.0876,-1.7334,0;

Duplicates ChEBI182951

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182951.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182951.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182951.sdf

Formula	C₃₀H₄₈O₃
MW	456.71
InChIKey	PLFNGFVQAIAQFS-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.44
logP	7.2556
PSA	57.53
MR	139.334
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.88107
PM7_Total_Energy_ev	-5220.83068
PM7_Electronic_Energy_ev	-54202.93579
PM7_Dipole_Debye	2.57952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	0.681
PM7_COSMO_Area_square_ang	480.96
PM7_COSMO_Volue_cubic_ang	623.31
PM7_Electron_Affinity_ev	-0.681
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	9.896
PM7_Global_Hardness_ev	4.948
PM7_Global_Softness_ev	0.2021018593371059
PM7_Chemical_Potential_ev	-4.267
PM7_Electronigativity_ev	4.267
PM7_Back_Donation_Energy_ev	-1.237
PM7_Electrophilicity_ev	1.8398634801940177
OPENEYE_Name	(3~{S},4~{S},5~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-3-hydroxy-17-[(~{Z},1~{R})-4-isopropyl-1-methyl-hex-4-enyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-4-carboxylic acid
SMILES	C1=C2C3CCC(C3(CCC2C4(CCC(C(C4C1)C(=O)O)O)C)C)C(C)CCC(=CC)C(C)C
Canonical_SMILES	C/C=C(C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C(=O)O)O)C
InChI	1/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/f/h32H
InChI_3D	1S/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/b20-7-/t19-,22-,23+,24+,25+,26+,27+,29-,30-/m1/s1
AuxInfo	1/1/N:21,24,25,26,23,22,3,28,27,1,6,9,7,8,10,11,12,29,30,4,2,17,13,14,16,18,15,5,20,19,33,31,32/E:(2,3)(32,33)/F:21,24,25,26,23,22,3,28,27,1,6,9,7,8,10,11,12,29,30,4,2,17,13,14,16,18,15,5,20,19,33,32,31/E:(2,3)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;s1;;;s7;;s8;s10;s2s7;s2s8;s5;s6s15;s9;s10s15;s12s14s16;s11s13s17;s3;s19;s20;;;;s4;s27;s4s24s25;s17s26s28;d5;s5;s18;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s32;s33;/rC:3.4748,.0023,0;3.4759,1.0071,0;1.6563,5.9105,0;2.6408,6.0864,0;1.9909,-1.8399,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;4.3477,1.5084,0;2.6012,1.5123,0;.8679,-.4977,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;1.3164,4.9701,0;2.6037,.5088,0;5.2163,2.0206,0;2.0402,7.3667,0;3.3206,7.9673,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;2.9807,7.0268,0;4.5742,3.7925,0;2.9759,-1.6676,0;1.6475,-2.7791,0;-.5953,-1.6456,0;3.9075,-.2483,0;1.3341,6.2928,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;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;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;3.9151,1.7591,0;3.0337,1.7632,0;.5468,-.881,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;1.7866,4.8001,0;.8462,5.14,0;1.1464,4.4999,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.2102,7.837,0;1.8703,6.8965,0;1.57,7.5367,0;3.7908,7.7973,0;2.8504,8.1372,0;3.4906,8.4375,0;5.6611,4.0547,0;5.0166,4.8193,0;5.7211,4.7592,0;2.9029,4.9995,0;3.6675,5.644,0;4.312,4.8794,0;3.5474,4.2349,0;3.4509,6.8568,0;4.1919,3.4703,0;1.9684,-3.1625,0;-1.0876,-1.7334,0;
Duplicates	ChEBI182951
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182951.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182951.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182951.sdf