CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3375 (1210)

Formula C₄₀H₅₆O₃

MW 584.88

InChIKey VYIRVAXUEZSDNC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 100

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 9.25

logP 9.8063

PSA 57.53

MR 187.17

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.09293

PM7_Total_Energy_ev -6553.83968

PM7_Electronic_Energy_ev -63171.00028

PM7_Dipole_Debye 5.33606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.058

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 698.17

PM7_COSMO_Volue_cubic_ang 820.29

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 8.058

PM7_Energy_Gap_ev 6.99

PM7_Global_Hardness_ev 3.495

PM7_Global_Softness_ev 0.2861230329041488

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -0.87375

PM7_Electrophilicity_ev 2.978679399141631

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-19-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-1-[(1~{R},4~{S})-4-hydroxy-1,2,2-trimethyl-cyclopentyl]-4,8,13,17-tetramethyl-nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

SMILES C1(=C(CC(CC1(C)C)O)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC(=O)C2(CC(CC2(C)C)O)C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)C

InChI 1/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3

InChI_3D 1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1

AuxInfo 1/0/N:33,34,32,35,31,36,37,39,40,38,5,6,7,8,13,14,9,10,15,16,4,11,3,12,22,23,25,24,18,19,17,20,2,26,27,1,21,28,30,29,42,43,41/E:(6,7)(8,9)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;w7;w8;;w11;s5;s6;s7;s8;s4w15;s9w13;s10w14;s11w16;s12;s2;;;;s22s23;s24s25;s1s23;s21s24;s25s29;s2;s17;s18;s19;s20;s28;s28;s29;s30;s30;d21;s26;s27;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;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;/rC:-1.735,0,0;-.8675,-.4975,0;-3.2493,-.8772,0;-4.116,-.3785,0;-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;-7.5642,-11.3835,0;-6.6989,-10.8822,0;-6.7076,-4.8822,0;-8.4367,-6.8847,0;-4.9799,-1.8797,0;-8.4324,-9.8847,0;-4.9813,-.8797,0;-6.709,-3.8822,0;-8.4353,-7.8847,0;-8.4309,-10.8847,0;-5.8321,-11.381,0;;-.8675,1.5129,0;-4.5574,-11.7936,0;-3.3543,-10.7059,0;0,1.0052,0;-3.5612,-11.6888,0;-1.735,1.0052,0;-4.9668,-10.8797,0;-4.2234,-10.2108,0;-.8675,-1.4975,0;-5.8481,-.381,0;-7.5758,-3.3835,0;-7.5685,-8.3835,0;-9.2962,-11.386,0;-2.7195,.8296,0;-2.34,2.6473,0;-5.5551,-10.071,0;-5.5259,-9.042,0;-3.2001,-8.7912,0;-5.8307,-12.381,0;.605,2.6473,0;-1.8206,-11.8694,0;-3.2485,-1.3772,0;-4.1167,.1215,0;-8.0062,-5.1341,0;-7.138,-6.6328,0;-6.2785,-2.1316,0;-9.7318,-9.6366,0;-5.4103,-3.6303,0;-9.7339,-8.1366,0;-7.5634,-11.8835,0;-6.6996,-10.3822,0;-6.2742,-5.1316,0;-8.8701,-6.6354,0;-4.5465,-2.1291,0;-7.9997,-9.6341,0;.4925,.0863,0;.1701,-.4702,0;-1.1896,1.8953,0;-.5454,1.8953,0;-4.453,-12.2826,0;-5.0327,-11.9488,0;-3.153,-10.2482,0;-2.8783,-10.8589,0;.4922,.9174,0;-3.5609,-12.1888,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-6.0974,-.8143,0;-5.5987,.0524,0;-6.2814,-.1316,0;-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;-9.0456,-11.8186,0;-9.5468,-10.9533,0;-9.7289,-11.6366,0;-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;-5.9594,-10.3651,0;-5.1507,-9.7769,0;-5.8492,-9.6667,0;-5.8599,-9.4142,0;-5.192,-8.6699,0;-5.8981,-8.7081,0;-3.6057,-8.4988,0;-2.7945,-9.0836,0;-2.9077,-8.3856,0;1.0977,2.7322,0;-1.6166,-12.3259,0;

Duplicates ChEBI3375

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3375.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3375.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3375.sdf

Formula	C₄₀H₅₆O₃
MW	584.88
InChIKey	VYIRVAXUEZSDNC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	100
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	9.25
logP	9.8063
PSA	57.53
MR	187.17
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.09293
PM7_Total_Energy_ev	-6553.83968
PM7_Electronic_Energy_ev	-63171.00028
PM7_Dipole_Debye	5.33606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.058
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	698.17
PM7_COSMO_Volue_cubic_ang	820.29
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	8.058
PM7_Energy_Gap_ev	6.99
PM7_Global_Hardness_ev	3.495
PM7_Global_Softness_ev	0.2861230329041488
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-0.87375
PM7_Electrophilicity_ev	2.978679399141631
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-19-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-1-[(1~{R},4~{S})-4-hydroxy-1,2,2-trimethyl-cyclopentyl]-4,8,13,17-tetramethyl-nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
SMILES	C1(=C(CC(CC1(C)C)O)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC(=O)C2(CC(CC2(C)C)O)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)C
InChI	1/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3
InChI_3D	1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1
AuxInfo	1/0/N:33,34,32,35,31,36,37,39,40,38,5,6,7,8,13,14,9,10,15,16,4,11,3,12,22,23,25,24,18,19,17,20,2,26,27,1,21,28,30,29,42,43,41/E:(6,7)(8,9)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;w7;w8;;w11;s5;s6;s7;s8;s4w15;s9w13;s10w14;s11w16;s12;s2;;;;s22s23;s24s25;s1s23;s21s24;s25s29;s2;s17;s18;s19;s20;s28;s28;s29;s30;s30;d21;s26;s27;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;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;/rC:-1.735,0,0;-.8675,-.4975,0;-3.2493,-.8772,0;-4.116,-.3785,0;-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;-7.5642,-11.3835,0;-6.6989,-10.8822,0;-6.7076,-4.8822,0;-8.4367,-6.8847,0;-4.9799,-1.8797,0;-8.4324,-9.8847,0;-4.9813,-.8797,0;-6.709,-3.8822,0;-8.4353,-7.8847,0;-8.4309,-10.8847,0;-5.8321,-11.381,0;;-.8675,1.5129,0;-4.5574,-11.7936,0;-3.3543,-10.7059,0;0,1.0052,0;-3.5612,-11.6888,0;-1.735,1.0052,0;-4.9668,-10.8797,0;-4.2234,-10.2108,0;-.8675,-1.4975,0;-5.8481,-.381,0;-7.5758,-3.3835,0;-7.5685,-8.3835,0;-9.2962,-11.386,0;-2.7195,.8296,0;-2.34,2.6473,0;-5.5551,-10.071,0;-5.5259,-9.042,0;-3.2001,-8.7912,0;-5.8307,-12.381,0;.605,2.6473,0;-1.8206,-11.8694,0;-3.2485,-1.3772,0;-4.1167,.1215,0;-8.0062,-5.1341,0;-7.138,-6.6328,0;-6.2785,-2.1316,0;-9.7318,-9.6366,0;-5.4103,-3.6303,0;-9.7339,-8.1366,0;-7.5634,-11.8835,0;-6.6996,-10.3822,0;-6.2742,-5.1316,0;-8.8701,-6.6354,0;-4.5465,-2.1291,0;-7.9997,-9.6341,0;.4925,.0863,0;.1701,-.4702,0;-1.1896,1.8953,0;-.5454,1.8953,0;-4.453,-12.2826,0;-5.0327,-11.9488,0;-3.153,-10.2482,0;-2.8783,-10.8589,0;.4922,.9174,0;-3.5609,-12.1888,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-6.0974,-.8143,0;-5.5987,.0524,0;-6.2814,-.1316,0;-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;-9.0456,-11.8186,0;-9.5468,-10.9533,0;-9.7289,-11.6366,0;-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;-5.9594,-10.3651,0;-5.1507,-9.7769,0;-5.8492,-9.6667,0;-5.8599,-9.4142,0;-5.192,-8.6699,0;-5.8981,-8.7081,0;-3.6057,-8.4988,0;-2.7945,-9.0836,0;-2.9077,-8.3856,0;1.0977,2.7322,0;-1.6166,-12.3259,0;
Duplicates	ChEBI3375
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3375.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3375.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3375.sdf