CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189939_s0_t0 (104050)

Formula C₄₀H₅₄O₄

MW 598.86

InChIKey DNKQGUYVWUAYIE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 99

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.85

logP 8.6972

PSA 77.76

MR 188.117

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.38241

PM7_Total_Energy_ev -6821.5129

PM7_Electronic_Energy_ev -65001.98845

PM7_Dipole_Debye 5.85399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.89

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 700

PM7_COSMO_Volue_cubic_ang 821.28

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 7.89

PM7_Energy_Gap_ev 6.857

PM7_Global_Hardness_ev 3.4285

PM7_Global_Softness_ev 0.29167274318214964

PM7_Chemical_Potential_ev -4.4615

PM7_Electronigativity_ev 4.4615

PM7_Back_Donation_Energy_ev -0.857125

PM7_Electrophilicity_ev 2.9028703879247484

OPENEYE_Name (6~{S})-3-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(3~{R},4~{S})-3,4-dihydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethyl-cyclohex-2-en-1-one

SMILES C1(=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(C(CC2(C)C)O)O)C)C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)[C@@H](O)[C@H](CC1(C)C)O)C

InChI 1/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3

InChI_3D 1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+/m0/s1

AuxInfo 1/0/N:36,35,34,33,32,31,39,40,37,38,11,10,13,12,17,16,15,14,19,18,9,8,7,6,25,24,23,22,21,20,4,1,3,2,28,27,26,5,30,29,44,43,42,41/E:(7,8)(9,10)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;w6;w7;;w10;;;w12;w13;s10;s11;s12;s13;s8w18;s9w19;s14w16;s15w17;;;s4;s5s24;s25s26;s2s24;s3s25;s1;s4;s20;s21;s22;s23;s29;s29;s30;s30;d5;s26;s27;s28;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s25;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s42;s43;s44;/rC:-.8675,-.4975,0;-1.735,0,0;-13.4093,-11.767,0;-13.4093,-12.767,0;;-3.2493,-.8772,0;-11.895,-10.8898,0;-4.116,-.3785,0;-11.0283,-11.3885,0;-7.5729,-5.3835,0;-7.5714,-6.3835,0;-5.8452,-2.381,0;-9.2991,-9.386,0;-5.8437,-3.381,0;-9.3006,-8.386,0;-6.7076,-4.8822,0;-8.4367,-6.8847,0;-4.9799,-1.8797,0;-10.1644,-9.8872,0;-4.9813,-.8797,0;-10.163,-10.8872,0;-6.709,-3.8822,0;-8.4353,-7.8847,0;-.8675,1.5129,0;-15.1532,-11.7668,0;-14.2724,-13.272,0;0,1.0052,0;-15.1444,-12.772,0;-1.735,1.0052,0;-14.2813,-11.2669,0;-.8675,-1.4975,0;-12.5418,-13.2645,0;-5.8481,-.381,0;-9.2962,-11.386,0;-7.5758,-3.3835,0;-7.5685,-8.3835,0;-2.7195,.8296,0;-2.34,2.6473,0;-13.6392,-10.5002,0;-15.4048,-9.9251,0;.8653,-.5013,0;-15.3921,-14.6169,0;.605,2.6473,0;-16.8698,-12.4799,0;-3.2485,-1.3772,0;-11.8957,-10.3898,0;-4.1167,.1215,0;-11.0275,-11.8885,0;-8.0062,-5.1341,0;-7.138,-6.6328,0;-6.2785,-2.1316,0;-8.8657,-9.6354,0;-5.4103,-3.6303,0;-9.7339,-8.1366,0;-6.2742,-5.1316,0;-8.8701,-6.6354,0;-4.5465,-2.1291,0;-10.5978,-9.6379,0;-1.1896,1.8953,0;-.5454,1.8953,0;-15.3247,-11.2972,0;-15.6452,-11.8561,0;-13.9492,-13.6535,0;.4922,.9174,0;-15.3131,-13.2426,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-12.7905,-13.6982,0;-12.2931,-12.8307,0;-12.1081,-13.5132,0;-6.0974,-.8143,0;-5.5987,.0524,0;-6.2814,-.1316,0;-9.5456,-11.8194,0;-9.0468,-10.9526,0;-8.8628,-11.6354,0;-7.3264,-2.9501,0;-7.8251,-3.8169,0;-8.0091,-3.1341,0;-7.8179,-8.8169,0;-7.3191,-7.9501,0;-7.1351,-8.6328,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-13.2559,-10.8213,0;-14.0225,-10.1792,0;-13.3182,-10.1169,0;-15.0214,-9.6042,0;-15.7258,-9.5418,0;-15.7881,-10.2461,0;-15.2193,-15.0861,0;1.0977,2.7322,0;-17.1886,-12.8651,0;

Duplicates ChEBI189939_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189939_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189939_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189939_s0_t0.sdf

Formula	C₄₀H₅₄O₄
MW	598.86
InChIKey	DNKQGUYVWUAYIE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	99
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.85
logP	8.6972
PSA	77.76
MR	188.117
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.38241
PM7_Total_Energy_ev	-6821.5129
PM7_Electronic_Energy_ev	-65001.98845
PM7_Dipole_Debye	5.85399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.89
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	700
PM7_COSMO_Volue_cubic_ang	821.28
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	7.89
PM7_Energy_Gap_ev	6.857
PM7_Global_Hardness_ev	3.4285
PM7_Global_Softness_ev	0.29167274318214964
PM7_Chemical_Potential_ev	-4.4615
PM7_Electronigativity_ev	4.4615
PM7_Back_Donation_Energy_ev	-0.857125
PM7_Electrophilicity_ev	2.9028703879247484
OPENEYE_Name	(6~{S})-3-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(3~{R},4~{S})-3,4-dihydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethyl-cyclohex-2-en-1-one
SMILES	C1(=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(C(CC2(C)C)O)O)C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)[C@@H](O)[C@H](CC1(C)C)O)C
InChI	1/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3
InChI_3D	1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+/m0/s1
AuxInfo	1/0/N:36,35,34,33,32,31,39,40,37,38,11,10,13,12,17,16,15,14,19,18,9,8,7,6,25,24,23,22,21,20,4,1,3,2,28,27,26,5,30,29,44,43,42,41/E:(7,8)(9,10)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;w6;w7;;w10;;;w12;w13;s10;s11;s12;s13;s8w18;s9w19;s14w16;s15w17;;;s4;s5s24;s25s26;s2s24;s3s25;s1;s4;s20;s21;s22;s23;s29;s29;s30;s30;d5;s26;s27;s28;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s25;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s42;s43;s44;/rC:-.8675,-.4975,0;-1.735,0,0;-13.4093,-11.767,0;-13.4093,-12.767,0;;-3.2493,-.8772,0;-11.895,-10.8898,0;-4.116,-.3785,0;-11.0283,-11.3885,0;-7.5729,-5.3835,0;-7.5714,-6.3835,0;-5.8452,-2.381,0;-9.2991,-9.386,0;-5.8437,-3.381,0;-9.3006,-8.386,0;-6.7076,-4.8822,0;-8.4367,-6.8847,0;-4.9799,-1.8797,0;-10.1644,-9.8872,0;-4.9813,-.8797,0;-10.163,-10.8872,0;-6.709,-3.8822,0;-8.4353,-7.8847,0;-.8675,1.5129,0;-15.1532,-11.7668,0;-14.2724,-13.272,0;0,1.0052,0;-15.1444,-12.772,0;-1.735,1.0052,0;-14.2813,-11.2669,0;-.8675,-1.4975,0;-12.5418,-13.2645,0;-5.8481,-.381,0;-9.2962,-11.386,0;-7.5758,-3.3835,0;-7.5685,-8.3835,0;-2.7195,.8296,0;-2.34,2.6473,0;-13.6392,-10.5002,0;-15.4048,-9.9251,0;.8653,-.5013,0;-15.3921,-14.6169,0;.605,2.6473,0;-16.8698,-12.4799,0;-3.2485,-1.3772,0;-11.8957,-10.3898,0;-4.1167,.1215,0;-11.0275,-11.8885,0;-8.0062,-5.1341,0;-7.138,-6.6328,0;-6.2785,-2.1316,0;-8.8657,-9.6354,0;-5.4103,-3.6303,0;-9.7339,-8.1366,0;-6.2742,-5.1316,0;-8.8701,-6.6354,0;-4.5465,-2.1291,0;-10.5978,-9.6379,0;-1.1896,1.8953,0;-.5454,1.8953,0;-15.3247,-11.2972,0;-15.6452,-11.8561,0;-13.9492,-13.6535,0;.4922,.9174,0;-15.3131,-13.2426,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-12.7905,-13.6982,0;-12.2931,-12.8307,0;-12.1081,-13.5132,0;-6.0974,-.8143,0;-5.5987,.0524,0;-6.2814,-.1316,0;-9.5456,-11.8194,0;-9.0468,-10.9526,0;-8.8628,-11.6354,0;-7.3264,-2.9501,0;-7.8251,-3.8169,0;-8.0091,-3.1341,0;-7.8179,-8.8169,0;-7.3191,-7.9501,0;-7.1351,-8.6328,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-13.2559,-10.8213,0;-14.0225,-10.1792,0;-13.3182,-10.1169,0;-15.0214,-9.6042,0;-15.7258,-9.5418,0;-15.7881,-10.2461,0;-15.2193,-15.0861,0;1.0977,2.7322,0;-17.1886,-12.8651,0;
Duplicates	ChEBI189939_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189939_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189939_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189939_s0_t0.sdf