CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10274 (4691)

Formula C₃₀H₄₈O₃

MW 456.71

InChIKey NBSBUIQBEPROBM-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 7

Unbranched_Chain 3

Chiral_Centers 7

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 5.62

logP 7.5438

PSA 57.53

MR 138.814

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.18147

PM7_Total_Energy_ev -5220.70151

PM7_Electronic_Energy_ev -56213.3264

PM7_Dipole_Debye 0.8351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.697

PM7_LUMO_Energy_ev 1.004

PM7_COSMO_Area_square_ang 468.88

PM7_COSMO_Volue_cubic_ang 624.97

PM7_Electron_Affinity_ev -1.004

PM7_Ionization_Energy_ev 8.697

PM7_Energy_Gap_ev 9.701

PM7_Global_Hardness_ev 4.8505

PM7_Global_Softness_ev 0.20616431295742707

PM7_Chemical_Potential_ev -3.8465

PM7_Electronigativity_ev 3.8465

PM7_Back_Donation_Energy_ev -1.212625

PM7_Electrophilicity_ev 1.525158463045047

OPENEYE_Name (2~{S})-2-[(3~{R},5~{R},10~{S},13~{S},14~{S},17~{S})-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]-6-methyl-hept-5-enoic acid

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

Canonical_SMILES CC(=CCC[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(=O)O)C

InChI 1/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/f/h32H

InChI_3D 1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,25+,28+,29-,30+/m0/s1

AuxInfo 1/1/N:21,22,26,27,23,25,24,28,3,29,7,8,10,6,11,13,12,9,4,30,15,1,2,14,16,5,20,17,19,18,33,31,32/E:(1,2)(3,4)(32,33)/F:21,22,26,27,23,25,24,28,3,29,7,8,10,6,11,13,12,9,4,30,15,1,2,14,16,5,20,17,19,18,33,32,31/E:(1,2)(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s7;s6;;;s10;s11;s8;s10;s11;s1s13s14;s2s12;s9s15s18;s14s16;s4;s4;s17;s18;s19;s20;s20;s3;s28;s5s15s29;d5;s5;s16;s3;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;s33;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.6408,6.0864,0;1.6563,5.9105,0;5.3388,4.437,0;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;1.0118,6.6751,0;1.3164,4.9701,0;2.6037,.5088,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.2852,5.3217,0;3.9297,4.5571,0;4.5742,3.7925,0;6.2793,4.0971,0;5.163,5.4214,0;-1.7237,.3022,0;2.8107,6.5566,0;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;1.3942,6.9974,0;.6295,6.3529,0;.6896,7.0575,0;.8462,5.14,0;1.7866,4.8001,0;1.1464,4.4999,0;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;2.9029,4.9995,0;3.6675,5.644,0;4.312,4.8794,0;3.5474,4.2349,0;4.1919,3.4703,0;5.5453,5.7437,0;-2.0447,-.0811,0;

Duplicates ChEBI10274;ChEBI173148;ChEBI173154_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10274.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10274.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10274.sdf

Formula	C₃₀H₄₈O₃
MW	456.71
InChIKey	NBSBUIQBEPROBM-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	7
Unbranched_Chain	3
Chiral_Centers	7
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	5.62
logP	7.5438
PSA	57.53
MR	138.814
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.18147
PM7_Total_Energy_ev	-5220.70151
PM7_Electronic_Energy_ev	-56213.3264
PM7_Dipole_Debye	0.8351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.697
PM7_LUMO_Energy_ev	1.004
PM7_COSMO_Area_square_ang	468.88
PM7_COSMO_Volue_cubic_ang	624.97
PM7_Electron_Affinity_ev	-1.004
PM7_Ionization_Energy_ev	8.697
PM7_Energy_Gap_ev	9.701
PM7_Global_Hardness_ev	4.8505
PM7_Global_Softness_ev	0.20616431295742707
PM7_Chemical_Potential_ev	-3.8465
PM7_Electronigativity_ev	3.8465
PM7_Back_Donation_Energy_ev	-1.212625
PM7_Electrophilicity_ev	1.525158463045047
OPENEYE_Name	(2~{S})-2-[(3~{R},5~{R},10~{S},13~{S},14~{S},17~{S})-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]-6-methyl-hept-5-enoic acid
SMILES	C12=C(CCC3C1(CCC(C3(C)C)O)C)C4(CCC(C4(CC2)C)C(C(=O)O)CCC=C(C)C)C
Canonical_SMILES	CC(=CCC[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(=O)O)C
InChI	1/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/f/h32H
InChI_3D	1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,25+,28+,29-,30+/m0/s1
AuxInfo	1/1/N:21,22,26,27,23,25,24,28,3,29,7,8,10,6,11,13,12,9,4,30,15,1,2,14,16,5,20,17,19,18,33,31,32/E:(1,2)(3,4)(32,33)/F:21,22,26,27,23,25,24,28,3,29,7,8,10,6,11,13,12,9,4,30,15,1,2,14,16,5,20,17,19,18,33,32,31/E:(1,2)(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s7;s6;;;s10;s11;s8;s10;s11;s1s13s14;s2s12;s9s15s18;s14s16;s4;s4;s17;s18;s19;s20;s20;s3;s28;s5s15s29;d5;s5;s16;s3;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;s33;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.6408,6.0864,0;1.6563,5.9105,0;5.3388,4.437,0;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;1.0118,6.6751,0;1.3164,4.9701,0;2.6037,.5088,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.2852,5.3217,0;3.9297,4.5571,0;4.5742,3.7925,0;6.2793,4.0971,0;5.163,5.4214,0;-1.7237,.3022,0;2.8107,6.5566,0;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;1.3942,6.9974,0;.6295,6.3529,0;.6896,7.0575,0;.8462,5.14,0;1.7866,4.8001,0;1.1464,4.4999,0;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;2.9029,4.9995,0;3.6675,5.644,0;4.312,4.8794,0;3.5474,4.2349,0;4.1919,3.4703,0;5.5453,5.7437,0;-2.0447,-.0811,0;
Duplicates	ChEBI10274;ChEBI173148;ChEBI173154_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10274.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10274.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10274.sdf