CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14639 (11929)

Formula C₃₀H₄₄O₃

MW 452.68

InChIKey AHMMSNQYOPMLSX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 6

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.84

logP 7.5129

PSA 43.37

MR 137.411

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.99258

PM7_Total_Energy_ev -5165.70081

PM7_Electronic_Energy_ev -54693.76065

PM7_Dipole_Debye 7.15867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.749

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 462.86

PM7_COSMO_Volue_cubic_ang 620.04

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 9.749

PM7_Energy_Gap_ev 9.341

PM7_Global_Hardness_ev 4.6705

PM7_Global_Softness_ev 0.21410983834707203

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -1.167625

PM7_Electrophilicity_ev 2.7610707900653035

OPENEYE_Name [(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-10-enoate

SMILES C1=CC2(C(=CC1=O)CCC3C2CCC4(C3CCC4OC(=O)CCCCCCCCC=C)C)C

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

InChI 1/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3

InChI_3D 1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1

AuxInfo 1/0/N:6,21,22,7,23,25,27,29,30,28,26,24,9,10,11,13,1,12,3,14,2,4,5,15,17,16,18,8,19,20,31,32,33/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;d6;;s4;s9;;;s11;s12;s10;s12s15;s11s15;s13;s3s4s16;s14s17s18;s19;s20;s7;s8;s23;s24;s25;s26;s27;s28s29;d5;d8;s8s18;s1;s2;s3;s6;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;-2.354,12.0121,0;-1.3696,12.188,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;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;-.7251,11.4233,0;3.7863,6.071,0;-.0806,10.6587,0;3.1418,6.8357,0;.5639,9.8941,0;2.4973,7.6003,0;1.2083,9.1295,0;1.8528,8.3649,0;-.8653,-.5013,0;5.4152,5.4823,0;4.0908,4.366,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;-2.6763,12.3944,0;-2.524,11.5419,0;-1.1996,12.6582,0;2.9249,-.8821,0;2.2824,-.882,0;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;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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.1074,11.1011,0;-.3428,11.7456,0;4.1686,6.3933,0;3.404,5.7488,0;-.4629,10.3365,0;.3017,10.981,0;3.5241,7.1579,0;2.7595,6.5134,0;.1816,9.5719,0;.9462,10.2164,0;2.8796,7.9225,0;2.115,7.278,0;.826,8.8073,0;1.5907,9.4517,0;2.2351,8.6871,0;1.4705,8.0426,0;

Duplicates DB14639

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14639.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14639.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14639.sdf

Formula	C₃₀H₄₄O₃
MW	452.68
InChIKey	AHMMSNQYOPMLSX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	6
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.84
logP	7.5129
PSA	43.37
MR	137.411
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.99258
PM7_Total_Energy_ev	-5165.70081
PM7_Electronic_Energy_ev	-54693.76065
PM7_Dipole_Debye	7.15867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.749
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	462.86
PM7_COSMO_Volue_cubic_ang	620.04
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	9.749
PM7_Energy_Gap_ev	9.341
PM7_Global_Hardness_ev	4.6705
PM7_Global_Softness_ev	0.21410983834707203
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-1.167625
PM7_Electrophilicity_ev	2.7610707900653035
OPENEYE_Name	[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-10-enoate
SMILES	C1=CC2(C(=CC1=O)CCC3C2CCC4(C3CCC4OC(=O)CCCCCCCCC=C)C)C
Canonical_SMILES	C=CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
InChI	1/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3
InChI_3D	1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1
AuxInfo	1/0/N:6,21,22,7,23,25,27,29,30,28,26,24,9,10,11,13,1,12,3,14,2,4,5,15,17,16,18,8,19,20,31,32,33/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;d6;;s4;s9;;;s11;s12;s10;s12s15;s11s15;s13;s3s4s16;s14s17s18;s19;s20;s7;s8;s23;s24;s25;s26;s27;s28s29;d5;d8;s8s18;s1;s2;s3;s6;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;-2.354,12.0121,0;-1.3696,12.188,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;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;-.7251,11.4233,0;3.7863,6.071,0;-.0806,10.6587,0;3.1418,6.8357,0;.5639,9.8941,0;2.4973,7.6003,0;1.2083,9.1295,0;1.8528,8.3649,0;-.8653,-.5013,0;5.4152,5.4823,0;4.0908,4.366,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;-2.6763,12.3944,0;-2.524,11.5419,0;-1.1996,12.6582,0;2.9249,-.8821,0;2.2824,-.882,0;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;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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.1074,11.1011,0;-.3428,11.7456,0;4.1686,6.3933,0;3.404,5.7488,0;-.4629,10.3365,0;.3017,10.981,0;3.5241,7.1579,0;2.7595,6.5134,0;.1816,9.5719,0;.9462,10.2164,0;2.8796,7.9225,0;2.115,7.278,0;.826,8.8073,0;1.5907,9.4517,0;2.2351,8.6871,0;1.4705,8.0426,0;
Duplicates	DB14639
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14639.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14639.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14639.sdf