CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184274 (99010)

Formula C₃₅H₄₆O₄

MW 530.75

InChIKey FQRJPQZSBBWOMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.41

logP 8.8107

PSA 77.76

MR 163.282

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.72523

PM7_Total_Energy_ev -6102.34552

PM7_Electronic_Energy_ev -68384.41983

PM7_Dipole_Debye 3.88467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 539.46

PM7_COSMO_Volue_cubic_ang 701.68

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.6675

PM7_Electronigativity_ev 4.6675

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.590742805327625

OPENEYE_Name 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[(1~{S},6~{S})-6-isopropyl-3-methyl-cyclohex-2-en-1-yl]phenyl]propan-1-one

SMILES c1ccc(cc1)CCC(=O)c2c(c(c(c(c2O)C3C=C(CCC3C(C)C)C)O)C4C=C(CCC4C(C)C)C)O

Canonical_SMILES CC1=C[C@H]([C@@H](CC1)C(C)C)c1c(O)c(C(=O)CCc2ccccc2)c(c(c1O)[C@@H]1C=C(C)CC[C@H]1C(C)C)O

InChI 1/C35H46O4/c1-20(2)25-15-12-22(5)18-27(25)30-33(37)31(28-19-23(6)13-16-26(28)21(3)4)35(39)32(34(30)38)29(36)17-14-24-10-8-7-9-11-24/h7-11,18-21,25-28,37-39H,12-17H2,1-6H3

InChI_3D 1S/C35H46O4/c1-20(2)25-15-12-22(5)18-27(25)30-33(37)31(28-19-23(6)13-16-26(28)21(3)4)35(39)32(34(30)38)29(36)17-14-24-10-8-7-9-11-24/h7-11,18-21,25-28,37-39H,12-17H2,1-6H3/t25-,26-,27+,28+/m0/s1

AuxInfo 1/0/N:28,29,30,31,26,27,1,2,3,4,5,18,19,32,20,21,33,13,14,34,35,15,16,9,24,25,22,23,17,7,8,6,12,10,11,36,39,37,38/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(15,16)(18,19)(20,21)(22,23)(25,26)(27,28)(30,31)(34,35)(38,39)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;d13;d14;s6;s15;s16;s18;s19;s7s13;s8s14;s20s22;s21s23;s15;s16;;;;;s9;s17s32;s24s28s29;s25s30s31;d17;s10;s11;s12;s1;s2;s3;s4;s5;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s35;s37;s38;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,6.2604,0;1.7337,7.763,0;2.6012,6.2605,0;0,2.0104,0;.8631,7.2604,0;1.7306,5.7579,0;2.6071,7.2656,0;2.7186,9.3394,0;3.4642,4.6142,0;3.3584,10.108,0;3.8043,3.6738,0;0,5.7604,0;3.0182,11.0484,0;4.7878,3.4924,0;2.0281,11.222,0;5.4377,4.2592,0;1.7285,9.513,0;4.1141,5.381,0;1.3782,10.4552,0;5.1042,5.2074,0;4.3434,9.9353,0;3.1578,2.9109,0;-.6373,10.4402,0;-.9993,9.0731,0;6.1093,6.9545,0;5.1123,7.9574,0;0,3.7604,0;0,4.7604,0;-.1347,9.5757,0;5.1093,6.9574,0;-.866,6.2604,0;-.0036,7.7592,0;1.7292,4.7579,0;3.4731,7.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8907,8.87,0;2.9721,4.7027,0;3.0182,11.5484,0;3.5107,11.1347,0;5.2193,3.2399,0;4.6136,3.0237,0;1.5958,11.4732,0;2.1996,11.6916,0;5.8729,4.5054,0;5.7564,3.874,0;1.2365,9.4238,0;4.2856,5.8507,0;1.0572,10.8385,0;5.5971,5.2909,0;4.4297,10.4278,0;4.2571,9.4428,0;4.8359,9.849,0;3.5392,2.5876,0;2.7764,3.2342,0;2.8345,2.5294,0;-1.0696,10.189,0;-.205,10.6915,0;-.8886,10.8725,0;-.748,8.6409,0;-1.2506,9.5054,0;-1.4316,8.8219,0;6.1108,7.4545,0;6.1078,6.4545,0;6.6093,6.953,0;4.6123,7.9589,0;5.6123,7.956,0;5.1137,8.4574,0;-.5,3.7604,0;.5,3.7604,0;.5,4.7604,0;-.5,4.7604,0;.1165,9.1434,0;4.6093,6.9589,0;-.4363,7.5085,0;1.2958,4.5085,0;3.4731,8.2656,0;

Duplicates ChEBI184274

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184274.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184274.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184274.sdf

Formula	C₃₅H₄₆O₄
MW	530.75
InChIKey	FQRJPQZSBBWOMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.41
logP	8.8107
PSA	77.76
MR	163.282
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.72523
PM7_Total_Energy_ev	-6102.34552
PM7_Electronic_Energy_ev	-68384.41983
PM7_Dipole_Debye	3.88467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	539.46
PM7_COSMO_Volue_cubic_ang	701.68
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.6675
PM7_Electronigativity_ev	4.6675
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.590742805327625
OPENEYE_Name	3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[(1~{S},6~{S})-6-isopropyl-3-methyl-cyclohex-2-en-1-yl]phenyl]propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c(c(c(c(c2O)C3C=C(CCC3C(C)C)C)O)C4C=C(CCC4C(C)C)C)O
Canonical_SMILES	CC1=C[C@H]([C@@H](CC1)C(C)C)c1c(O)c(C(=O)CCc2ccccc2)c(c(c1O)[C@@H]1C=C(C)CC[C@H]1C(C)C)O
InChI	1/C35H46O4/c1-20(2)25-15-12-22(5)18-27(25)30-33(37)31(28-19-23(6)13-16-26(28)21(3)4)35(39)32(34(30)38)29(36)17-14-24-10-8-7-9-11-24/h7-11,18-21,25-28,37-39H,12-17H2,1-6H3
InChI_3D	1S/C35H46O4/c1-20(2)25-15-12-22(5)18-27(25)30-33(37)31(28-19-23(6)13-16-26(28)21(3)4)35(39)32(34(30)38)29(36)17-14-24-10-8-7-9-11-24/h7-11,18-21,25-28,37-39H,12-17H2,1-6H3/t25-,26-,27+,28+/m0/s1
AuxInfo	1/0/N:28,29,30,31,26,27,1,2,3,4,5,18,19,32,20,21,33,13,14,34,35,15,16,9,24,25,22,23,17,7,8,6,12,10,11,36,39,37,38/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)(15,16)(18,19)(20,21)(22,23)(25,26)(27,28)(30,31)(34,35)(38,39)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;d13;d14;s6;s15;s16;s18;s19;s7s13;s8s14;s20s22;s21s23;s15;s16;;;;;s9;s17s32;s24s28s29;s25s30s31;d17;s10;s11;s12;s1;s2;s3;s4;s5;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s35;s37;s38;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,6.2604,0;1.7337,7.763,0;2.6012,6.2605,0;0,2.0104,0;.8631,7.2604,0;1.7306,5.7579,0;2.6071,7.2656,0;2.7186,9.3394,0;3.4642,4.6142,0;3.3584,10.108,0;3.8043,3.6738,0;0,5.7604,0;3.0182,11.0484,0;4.7878,3.4924,0;2.0281,11.222,0;5.4377,4.2592,0;1.7285,9.513,0;4.1141,5.381,0;1.3782,10.4552,0;5.1042,5.2074,0;4.3434,9.9353,0;3.1578,2.9109,0;-.6373,10.4402,0;-.9993,9.0731,0;6.1093,6.9545,0;5.1123,7.9574,0;0,3.7604,0;0,4.7604,0;-.1347,9.5757,0;5.1093,6.9574,0;-.866,6.2604,0;-.0036,7.7592,0;1.7292,4.7579,0;3.4731,7.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8907,8.87,0;2.9721,4.7027,0;3.0182,11.5484,0;3.5107,11.1347,0;5.2193,3.2399,0;4.6136,3.0237,0;1.5958,11.4732,0;2.1996,11.6916,0;5.8729,4.5054,0;5.7564,3.874,0;1.2365,9.4238,0;4.2856,5.8507,0;1.0572,10.8385,0;5.5971,5.2909,0;4.4297,10.4278,0;4.2571,9.4428,0;4.8359,9.849,0;3.5392,2.5876,0;2.7764,3.2342,0;2.8345,2.5294,0;-1.0696,10.189,0;-.205,10.6915,0;-.8886,10.8725,0;-.748,8.6409,0;-1.2506,9.5054,0;-1.4316,8.8219,0;6.1108,7.4545,0;6.1078,6.4545,0;6.6093,6.953,0;4.6123,7.9589,0;5.6123,7.956,0;5.1137,8.4574,0;-.5,3.7604,0;.5,3.7604,0;.5,4.7604,0;-.5,4.7604,0;.1165,9.1434,0;4.6093,6.9589,0;-.4363,7.5085,0;1.2958,4.5085,0;3.4731,8.2656,0;
Duplicates	ChEBI184274
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184274.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184274.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184274.sdf