CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187403 (101826)

Formula C₃₈H₄₆O₇

MW 614.78

InChIKey OUJQRQRBNRGQTC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.16

logP 7.3278

PSA 95.97

MR 172.433

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.36944

PM7_Total_Energy_ev -7357.53063

PM7_Electronic_Energy_ev -83626.76805

PM7_Dipole_Debye 1.64432

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev 0.106

PM7_COSMO_Area_square_ang 567.7

PM7_COSMO_Volue_cubic_ang 761.36

PM7_Electron_Affinity_ev -0.106

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 9.327

PM7_Global_Hardness_ev 4.6635

PM7_Global_Softness_ev 0.21443122118580465

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -1.165875

PM7_Electrophilicity_ev 2.2269546746006217

OPENEYE_Name [(1~{S},4~{a}~{S},10~{a}~{R})-6-acetoxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carbonyl] (1~{S},4~{a}~{S},10~{a}~{R})-6-acetoxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylate

SMILES c1cc(cc2c1CCC3C2(CCCC3(C(=O)OC(=O)C4(CCCC5(C4CCc6c5cc(cc6)OC(=O)C)C)C)C)C)OC(=O)C

Canonical_SMILES CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)OC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)OC(=O)C)C

InChI 1/C38H46O7/c1-23(39)43-27-13-9-25-11-15-31-35(3,29(25)21-27)17-7-19-37(31,5)33(41)45-34(42)38(6)20-8-18-36(4)30-22-28(44-24(2)40)14-10-26(30)12-16-32(36)38/h9-10,13-14,21-22,31-32H,7-8,11-12,15-20H2,1-6H3

InChI_3D 1S/C38H46O7/c1-23(39)43-27-13-9-25-11-15-31-35(3,29(25)21-27)17-7-19-37(31,5)33(41)45-34(42)38(6)20-8-18-36(4)30-22-28(44-24(2)40)14-10-26(30)12-16-32(36)38/h9-10,13-14,21-22,31-32H,7-8,11-12,15-20H2,1-6H3/t31-,32-,35-,36-,37+,38+/m1/s1

AuxInfo 1/0/N:33,34,35,36,37,38,21,22,1,2,17,18,3,4,19,20,23,24,25,26,5,6,15,16,7,8,11,12,9,10,27,28,13,14,29,30,31,32,41,42,39,40,43,44,45/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;;;s7;s8;s17;s18;;;s21;s22;s21;s22;s19;s20;s9s23s27;s10s24s28;s13s25s27;s14s26s28;s15;s16;s29;s30;s31;s32;d13;d14;d15;d16;s11s15;s12s16;s13s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;/rC:.5098,.866,0;8.9286,7.7224,0;;8.4335,8.5969,0;1.5058,-.8814,0;6.9173,7.7335,0;1.5098,.8605,0;8.4239,6.8591,0;2.0078,-.0133,0;7.4181,6.8647,0;.4981,-.8737,0;7.4278,8.6024,0;5.4788,1.1931,0;6.5954,2.5173,0;.4868,-2.6057,0;7.4392,10.3344,0;2.0203,1.7335,0;8.9246,5.9805,0;3.0288,1.7326,0;8.4196,5.1076,0;4.5328,-.9029,0;5.3852,5.1228,0;3.5212,-.8973,0;5.8959,5.9961,0;5.0414,-.0275,0;5.889,4.2447,0;3.5288,.8513,0;7.4064,5.1152,0;3.0202,-.024,0;6.9027,5.9933,0;4.5383,.8534,0;6.9035,4.2399,0;-.0189,-3.4684,0;6.9449,11.2037,0;2.526,.8453,0;7.9026,5.9867,0;4.2347,2.5769,0;8.5478,3.6411,0;6.2433,.5485,0;7.3599,1.8726,0;1.4867,-2.6123,0;8.4392,10.3279,0;-.0076,-1.7364,0;6.9335,9.4717,0;5.6549,2.1775,0;.2628,1.3007,0;9.4286,7.7189,0;-.5,.0035,0;8.6866,9.0282,0;1.754,-1.3155,0;6.4173,7.7356,0;1.5511,1.9064,0;2.1083,2.2257,0;9.309,6.3004,0;9.3069,5.6582,0;2.9435,2.2253,0;3.4996,1.9011,0;8.8889,4.9351,0;8.3302,4.6157,0;5.002,-1.0756,0;4.4437,-1.3949,0;5.001,4.8028,0;5.0037,5.446,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4268,6.1693,0;5.9845,6.4882,0;5.4257,.2923,0;5.4233,-.3502,0;5.9739,3.7519,0;5.4186,4.0753,0;3.7787,.4182,0;6.9064,5.1154,0;-.4503,-3.2156,0;.4125,-3.7213,0;-.2717,-3.8998,0;7.3795,11.4508,0;6.5102,10.9565,0;6.6977,11.6383,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;7.906,6.4867,0;7.8993,5.4867,0;8.4026,5.9833,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;8.7189,4.1109,0;8.3767,3.1713,0;9.0176,3.47,0;

Duplicates ChEBI187403

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187403.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187403.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187403.sdf

Formula	C₃₈H₄₆O₇
MW	614.78
InChIKey	OUJQRQRBNRGQTC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.16
logP	7.3278
PSA	95.97
MR	172.433
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.36944
PM7_Total_Energy_ev	-7357.53063
PM7_Electronic_Energy_ev	-83626.76805
PM7_Dipole_Debye	1.64432
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	0.106
PM7_COSMO_Area_square_ang	567.7
PM7_COSMO_Volue_cubic_ang	761.36
PM7_Electron_Affinity_ev	-0.106
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	9.327
PM7_Global_Hardness_ev	4.6635
PM7_Global_Softness_ev	0.21443122118580465
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-1.165875
PM7_Electrophilicity_ev	2.2269546746006217
OPENEYE_Name	[(1~{S},4~{a}~{S},10~{a}~{R})-6-acetoxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carbonyl] (1~{S},4~{a}~{S},10~{a}~{R})-6-acetoxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylate
SMILES	c1cc(cc2c1CCC3C2(CCCC3(C(=O)OC(=O)C4(CCCC5(C4CCc6c5cc(cc6)OC(=O)C)C)C)C)C)OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)OC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)OC(=O)C)C
InChI	1/C38H46O7/c1-23(39)43-27-13-9-25-11-15-31-35(3,29(25)21-27)17-7-19-37(31,5)33(41)45-34(42)38(6)20-8-18-36(4)30-22-28(44-24(2)40)14-10-26(30)12-16-32(36)38/h9-10,13-14,21-22,31-32H,7-8,11-12,15-20H2,1-6H3
InChI_3D	1S/C38H46O7/c1-23(39)43-27-13-9-25-11-15-31-35(3,29(25)21-27)17-7-19-37(31,5)33(41)45-34(42)38(6)20-8-18-36(4)30-22-28(44-24(2)40)14-10-26(30)12-16-32(36)38/h9-10,13-14,21-22,31-32H,7-8,11-12,15-20H2,1-6H3/t31-,32-,35-,36-,37+,38+/m1/s1
AuxInfo	1/0/N:33,34,35,36,37,38,21,22,1,2,17,18,3,4,19,20,23,24,25,26,5,6,15,16,7,8,11,12,9,10,27,28,13,14,29,30,31,32,41,42,39,40,43,44,45/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;;;s7;s8;s17;s18;;;s21;s22;s21;s22;s19;s20;s9s23s27;s10s24s28;s13s25s27;s14s26s28;s15;s16;s29;s30;s31;s32;d13;d14;d15;d16;s11s15;s12s16;s13s14;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;/rC:.5098,.866,0;8.9286,7.7224,0;;8.4335,8.5969,0;1.5058,-.8814,0;6.9173,7.7335,0;1.5098,.8605,0;8.4239,6.8591,0;2.0078,-.0133,0;7.4181,6.8647,0;.4981,-.8737,0;7.4278,8.6024,0;5.4788,1.1931,0;6.5954,2.5173,0;.4868,-2.6057,0;7.4392,10.3344,0;2.0203,1.7335,0;8.9246,5.9805,0;3.0288,1.7326,0;8.4196,5.1076,0;4.5328,-.9029,0;5.3852,5.1228,0;3.5212,-.8973,0;5.8959,5.9961,0;5.0414,-.0275,0;5.889,4.2447,0;3.5288,.8513,0;7.4064,5.1152,0;3.0202,-.024,0;6.9027,5.9933,0;4.5383,.8534,0;6.9035,4.2399,0;-.0189,-3.4684,0;6.9449,11.2037,0;2.526,.8453,0;7.9026,5.9867,0;4.2347,2.5769,0;8.5478,3.6411,0;6.2433,.5485,0;7.3599,1.8726,0;1.4867,-2.6123,0;8.4392,10.3279,0;-.0076,-1.7364,0;6.9335,9.4717,0;5.6549,2.1775,0;.2628,1.3007,0;9.4286,7.7189,0;-.5,.0035,0;8.6866,9.0282,0;1.754,-1.3155,0;6.4173,7.7356,0;1.5511,1.9064,0;2.1083,2.2257,0;9.309,6.3004,0;9.3069,5.6582,0;2.9435,2.2253,0;3.4996,1.9011,0;8.8889,4.9351,0;8.3302,4.6157,0;5.002,-1.0756,0;4.4437,-1.3949,0;5.001,4.8028,0;5.0037,5.446,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4268,6.1693,0;5.9845,6.4882,0;5.4257,.2923,0;5.4233,-.3502,0;5.9739,3.7519,0;5.4186,4.0753,0;3.7787,.4182,0;6.9064,5.1154,0;-.4503,-3.2156,0;.4125,-3.7213,0;-.2717,-3.8998,0;7.3795,11.4508,0;6.5102,10.9565,0;6.6977,11.6383,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;7.906,6.4867,0;7.8993,5.4867,0;8.4026,5.9833,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;8.7189,4.1109,0;8.3767,3.1713,0;9.0176,3.47,0;
Duplicates	ChEBI187403
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187403.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187403.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187403.sdf