CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180528_s0 (96345)

Formula C₃₀H₄₆O₂

MW 438.69

InChIKey AVJMTAKTBATOTJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.3

logP 7.7222

PSA 34.14

MR 136.28

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.66439

PM7_Total_Energy_ev -4897.57525

PM7_Electronic_Energy_ev -53249.21157

PM7_Dipole_Debye 2.64844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.375

PM7_LUMO_Energy_ev 0.908

PM7_COSMO_Area_square_ang 444.11

PM7_COSMO_Volue_cubic_ang 602.74

PM7_Electron_Affinity_ev -0.908

PM7_Ionization_Energy_ev 9.375

PM7_Energy_Gap_ev 10.283

PM7_Global_Hardness_ev 5.1415

PM7_Global_Softness_ev 0.19449576971700866

PM7_Chemical_Potential_ev -4.2335

PM7_Electronigativity_ev 4.2335

PM7_Back_Donation_Energy_ev -1.285375

PM7_Electrophilicity_ev 1.742927380141982

OPENEYE_Name (4~{a}~{R},5~{R},8~{a}~{S})-5-[2-[(1~{S},4~{a}~{S},8~{a}~{R})-5,5,8~{a}-trimethyl-2-methylene-6-oxo-decalin-1-yl]ethyl]-1,1,4~{a},6-tetramethyl-4,5,8,8~{a}-tetrahydro-3~{H}-naphthalen-2-one

SMILES C1=C(C(C2(CCC(=O)C(C2C1)(C)C)C)CCC3C(=C)CCC4C3(CCC(=O)C4(C)C)C)C

Canonical_SMILES C=C1CC[C@H]2[C@]([C@H]1CC[C@@H]1C(=CC[C@H]3[C@]1(C)CCC(=O)C3(C)C)C)(C)CCC(=O)C2(C)C

InChI 1/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-24H,1,9,11-18H2,2-8H3

InChI_3D 1S/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-24H,1,9,11-18H2,2-8H3/t21-,22+,23+,24+,29+,30+/m0/s1

AuxInfo 1/0/N:6,22,25,26,23,24,28,27,8,1,30,29,11,7,10,9,13,12,3,2,15,14,17,16,5,4,19,18,21,20,32,31/E:(3,4)(5,6)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;s3;s4;s5;s8;s9;s10;s2;s3;s7;s11;s4s16;s5s17;s12s14s16;s13s15s17;s2;s18;s18;s19;s19;s20;s21;s14;s15s29;d4;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;/rC:;0,1.0057,0;-.6802,4.8893,0;3.4748,.0022,0;-4.155,5.8928,0;.8379,4.0187,0;.8679,-.4978,0;-.6802,5.895,0;3.4735,1.0079,0;-4.1537,4.8871,0;-1.5481,6.3928,0;2.6012,1.5124,0;-3.2814,4.3826,0;.8679,1.5135,0;-1.5481,4.3815,0;1.7371,0,0;-2.4173,5.895,0;2.6038,-.4989,0;-3.284,6.3939,0;1.7358,1.0057,0;-2.416,4.8893,0;-.8675,1.5032,0;3.2461,-1.2653,0;1.4794,-1.8399,0;-3.9263,7.1603,0;-2.1596,7.7349,0;2.6037,.5089,0;-3.2839,5.3861,0;-.2596,2.8519,0;-.9038,3.6167,0;4.3408,-.4979,0;-5.021,6.3929,0;-.4327,-.2506,0;1.2702,4.27,0;.8393,3.5187,0;1.1888,-.8813,0;.5468,-.8811,0;-.5101,6.3652,0;-.1877,5.8087,0;3.6445,1.4777,0;3.966,.9214,0;-4.3247,4.4173,0;-4.6461,4.9736,0;-1.869,6.7763,0;-1.227,6.7761,0;2.2783,1.8942,0;2.922,1.8959,0;-2.9585,4.0008,0;-3.6022,3.9991,0;1.19,1.8959,0;-1.8702,3.9991,0;1.3044,.2505,0;-1.9846,5.6445,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;2.8629,-1.5865,0;3.6293,-.9442,0;3.5673,-1.6485,0;1.0963,-1.5186,0;1.8625,-2.1611,0;1.1581,-2.223,0;-3.5431,7.4815,0;-4.3095,6.8392,0;-4.2475,7.5435,0;-2.5427,8.0561,0;-1.7764,7.4136,0;-1.8383,8.118,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;-3.0355,5.82,0;-3.5323,4.9522,0;-3.7178,5.6345,0;-.642,2.5298,0;.1228,3.174,0;-.5214,3.9388,0;-1.2862,3.2946,0;

Duplicates ChEBI180528_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180528_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180528_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180528_s0.sdf

Formula	C₃₀H₄₆O₂
MW	438.69
InChIKey	AVJMTAKTBATOTJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.3
logP	7.7222
PSA	34.14
MR	136.28
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.66439
PM7_Total_Energy_ev	-4897.57525
PM7_Electronic_Energy_ev	-53249.21157
PM7_Dipole_Debye	2.64844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.375
PM7_LUMO_Energy_ev	0.908
PM7_COSMO_Area_square_ang	444.11
PM7_COSMO_Volue_cubic_ang	602.74
PM7_Electron_Affinity_ev	-0.908
PM7_Ionization_Energy_ev	9.375
PM7_Energy_Gap_ev	10.283
PM7_Global_Hardness_ev	5.1415
PM7_Global_Softness_ev	0.19449576971700866
PM7_Chemical_Potential_ev	-4.2335
PM7_Electronigativity_ev	4.2335
PM7_Back_Donation_Energy_ev	-1.285375
PM7_Electrophilicity_ev	1.742927380141982
OPENEYE_Name	(4~{a}~{R},5~{R},8~{a}~{S})-5-[2-[(1~{S},4~{a}~{S},8~{a}~{R})-5,5,8~{a}-trimethyl-2-methylene-6-oxo-decalin-1-yl]ethyl]-1,1,4~{a},6-tetramethyl-4,5,8,8~{a}-tetrahydro-3~{H}-naphthalen-2-one
SMILES	C1=C(C(C2(CCC(=O)C(C2C1)(C)C)C)CCC3C(=C)CCC4C3(CCC(=O)C4(C)C)C)C
Canonical_SMILES	C=C1CC[C@H]2[C@]([C@H]1CC[C@@H]1C(=CC[C@H]3[C@]1(C)CCC(=O)C3(C)C)C)(C)CCC(=O)C2(C)C
InChI	1/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-24H,1,9,11-18H2,2-8H3
InChI_3D	1S/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-24H,1,9,11-18H2,2-8H3/t21-,22+,23+,24+,29+,30+/m0/s1
AuxInfo	1/0/N:6,22,25,26,23,24,28,27,8,1,30,29,11,7,10,9,13,12,3,2,15,14,17,16,5,4,19,18,21,20,32,31/E:(3,4)(5,6)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;s3;s4;s5;s8;s9;s10;s2;s3;s7;s11;s4s16;s5s17;s12s14s16;s13s15s17;s2;s18;s18;s19;s19;s20;s21;s14;s15s29;d4;d5;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;/rC:;0,1.0057,0;-.6802,4.8893,0;3.4748,.0022,0;-4.155,5.8928,0;.8379,4.0187,0;.8679,-.4978,0;-.6802,5.895,0;3.4735,1.0079,0;-4.1537,4.8871,0;-1.5481,6.3928,0;2.6012,1.5124,0;-3.2814,4.3826,0;.8679,1.5135,0;-1.5481,4.3815,0;1.7371,0,0;-2.4173,5.895,0;2.6038,-.4989,0;-3.284,6.3939,0;1.7358,1.0057,0;-2.416,4.8893,0;-.8675,1.5032,0;3.2461,-1.2653,0;1.4794,-1.8399,0;-3.9263,7.1603,0;-2.1596,7.7349,0;2.6037,.5089,0;-3.2839,5.3861,0;-.2596,2.8519,0;-.9038,3.6167,0;4.3408,-.4979,0;-5.021,6.3929,0;-.4327,-.2506,0;1.2702,4.27,0;.8393,3.5187,0;1.1888,-.8813,0;.5468,-.8811,0;-.5101,6.3652,0;-.1877,5.8087,0;3.6445,1.4777,0;3.966,.9214,0;-4.3247,4.4173,0;-4.6461,4.9736,0;-1.869,6.7763,0;-1.227,6.7761,0;2.2783,1.8942,0;2.922,1.8959,0;-2.9585,4.0008,0;-3.6022,3.9991,0;1.19,1.8959,0;-1.8702,3.9991,0;1.3044,.2505,0;-1.9846,5.6445,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;2.8629,-1.5865,0;3.6293,-.9442,0;3.5673,-1.6485,0;1.0963,-1.5186,0;1.8625,-2.1611,0;1.1581,-2.223,0;-3.5431,7.4815,0;-4.3095,6.8392,0;-4.2475,7.5435,0;-2.5427,8.0561,0;-1.7764,7.4136,0;-1.8383,8.118,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;-3.0355,5.82,0;-3.5323,4.9522,0;-3.7178,5.6345,0;-.642,2.5298,0;.1228,3.174,0;-.5214,3.9388,0;-1.2862,3.2946,0;
Duplicates	ChEBI180528_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180528_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180528_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180528_s0.sdf