CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196871_p0 (2539715)

Formula C₃₄H₅₇NO

MW 495.83

InChIKey GSEMZXGWAQPWGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.76

logP 8.4703

PSA 12.47

MR 160.89

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.46246

PM7_Total_Energy_ev -5427.39965

PM7_Electronic_Energy_ev -66300.62129

PM7_Dipole_Debye 1.86311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev 1.281

PM7_COSMO_Area_square_ang 499.88

PM7_COSMO_Volue_cubic_ang 692.97

PM7_Electron_Affinity_ev -1.281

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 10.001

PM7_Global_Hardness_ev 5.0005

PM7_Global_Softness_ev 0.1999800019998

PM7_Chemical_Potential_ev -3.7195

PM7_Electronigativity_ev 3.7195

PM7_Back_Donation_Energy_ev -1.250125

PM7_Electrophilicity_ev 1.383329692030797

OPENEYE_Name 4-[3-[(3~{S},4~{S},5~{R},8~{R},9~{R},10~{R},13~{R},14~{R},15~{R})-3,15-diisopropenyl-4,9,10,13-tetramethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-4-yl]propyl]morpholine

SMILES C=C(C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC(C4(C)CCCN5CCOCC5)C(=C)C)C)C)C

Canonical_SMILES CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCCN1CCOCC1)CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C)C

InChI 1/C34H57NO/c1-24(2)26-12-15-31(5)17-18-33(7)28(30(26)31)10-11-29-32(6,14-9-19-35-20-22-36-23-21-35)27(25(3)4)13-16-34(29,33)8/h26-30H,1,3,9-23H2,2,4-8H3

InChI_3D 1S/C34H57NO/c1-24(2)26-12-15-31(5)17-18-33(7)28(30(26)31)10-11-29-32(6,14-9-19-35-20-22-36-23-21-35)27(25(3)4)13-16-34(29,33)8/h26-30H,1,3,9-23H2,2,4-8H3/t26-,27-,28+,29+,30+,31+,32-,33+,34+/m0/s1

AuxInfo 1/0/N:1,26,2,27,28,31,29,30,33,7,8,5,6,32,9,10,11,12,34,13,14,15,16,3,4,17,18,19,20,21,22,25,23,24,35,36/E:(20,21)(22,23)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s7;s5;s6;;s11;;;s13;s14;s3s5;s4s6;s7;s8;s17s19;s9s11s21;s12s19;s10s20s23;s18s20;s3;s4;s22;s23;s24;s25;s25;s32;s33;s13s14s34;s15s16;s1;s1;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;/rC:-3.021,-12.9954,0;4.2339,-5.4461,0;-3.1926,-12.0102,0;3.3678,-4.9463,0;-1.202,-11.6632,0;2.4982,-6.5925,0;-.8097,-8.0549,0;-.4638,-7.1113,0;-.2034,-11.4941,0;2.1591,-7.5392,0;1.1311,-10.3706,0;1.48,-9.4206,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.8497,-10.8881,0;1.8524,-5.8216,0;-.1652,-8.8258,0;.5209,-6.9372,0;-.5116,-9.77,0;.1361,-10.545,0;.8297,-8.6514,0;1.1677,-7.7072,0;.8675,-5.9975,0;-4.1316,-11.6663,0;3.3675,-3.9463,0;-.8484,-10.7204,0;.1852,-7.8867,0;1.5125,-6.7686,0;-.8552,-5.6899,0;.8675,-4.2475,0;.8675,-3.2475,0;.8675,-2.2475,0;.8675,-.4975,0;.8675,1.5129,0;-3.4047,-13.316,0;-2.5515,-13.1674,0;4.234,-5.9461,0;4.6669,-5.196,0;-1.0334,-12.1339,0;-1.6359,-11.9116,0;2.8191,-6.2091,0;2.932,-6.8411,0;-1.1318,-8.4373,0;-1.2422,-7.804,0;-.9561,-7.0238,0;-.4636,-6.6113,0;.2892,-11.5802,0;-.2047,-11.9941,0;2.6516,-7.6254,0;2.1577,-8.0391,0;1.6233,-10.4586,0;1.1302,-10.8706,0;1.8009,-9.0371,0;1.9129,-9.6709,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-2.1703,-10.5044,0;1.6808,-5.352,0;.1555,-9.2094,0;1.0134,-6.8513,0;-.9205,-9.4823,0;-3.9596,-11.1968,0;-4.6011,-11.4943,0;-4.3036,-12.1358,0;3.8675,-3.9462,0;2.8675,-3.9464,0;3.3674,-3.4463,0;-.9361,-10.2282,0;-.7607,-11.2127,0;-1.3407,-10.8081,0;-.1971,-8.209,0;.5675,-7.5645,0;-.137,-7.5044,0;1.0432,-6.5961,0;1.9819,-6.941,0;1.685,-6.2992,0;-.9431,-6.1821,0;-.7674,-5.1977,0;-1.3475,-5.602,0;.3675,-4.2475,0;1.3675,-4.2475,0;1.3675,-3.2475,0;.3675,-3.2475,0;.3675,-2.2475,0;1.3675,-2.2475,0;

Duplicates CHEMBL5196871_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196871_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196871_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196871_p0.sdf

Formula	C₃₄H₅₇NO
MW	495.83
InChIKey	GSEMZXGWAQPWGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.76
logP	8.4703
PSA	12.47
MR	160.89
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.46246
PM7_Total_Energy_ev	-5427.39965
PM7_Electronic_Energy_ev	-66300.62129
PM7_Dipole_Debye	1.86311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	1.281
PM7_COSMO_Area_square_ang	499.88
PM7_COSMO_Volue_cubic_ang	692.97
PM7_Electron_Affinity_ev	-1.281
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	10.001
PM7_Global_Hardness_ev	5.0005
PM7_Global_Softness_ev	0.1999800019998
PM7_Chemical_Potential_ev	-3.7195
PM7_Electronigativity_ev	3.7195
PM7_Back_Donation_Energy_ev	-1.250125
PM7_Electrophilicity_ev	1.383329692030797
OPENEYE_Name	4-[3-[(3~{S},4~{S},5~{R},8~{R},9~{R},10~{R},13~{R},14~{R},15~{R})-3,15-diisopropenyl-4,9,10,13-tetramethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-4-yl]propyl]morpholine
SMILES	C=C(C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC(C4(C)CCCN5CCOCC5)C(=C)C)C)C)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCCN1CCOCC1)CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C)C
InChI	1/C34H57NO/c1-24(2)26-12-15-31(5)17-18-33(7)28(30(26)31)10-11-29-32(6,14-9-19-35-20-22-36-23-21-35)27(25(3)4)13-16-34(29,33)8/h26-30H,1,3,9-23H2,2,4-8H3
InChI_3D	1S/C34H57NO/c1-24(2)26-12-15-31(5)17-18-33(7)28(30(26)31)10-11-29-32(6,14-9-19-35-20-22-36-23-21-35)27(25(3)4)13-16-34(29,33)8/h26-30H,1,3,9-23H2,2,4-8H3/t26-,27-,28+,29+,30+,31+,32-,33+,34+/m0/s1
AuxInfo	1/0/N:1,26,2,27,28,31,29,30,33,7,8,5,6,32,9,10,11,12,34,13,14,15,16,3,4,17,18,19,20,21,22,25,23,24,35,36/E:(20,21)(22,23)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s7;s5;s6;;s11;;;s13;s14;s3s5;s4s6;s7;s8;s17s19;s9s11s21;s12s19;s10s20s23;s18s20;s3;s4;s22;s23;s24;s25;s25;s32;s33;s13s14s34;s15s16;s1;s1;s2;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;/rC:-3.021,-12.9954,0;4.2339,-5.4461,0;-3.1926,-12.0102,0;3.3678,-4.9463,0;-1.202,-11.6632,0;2.4982,-6.5925,0;-.8097,-8.0549,0;-.4638,-7.1113,0;-.2034,-11.4941,0;2.1591,-7.5392,0;1.1311,-10.3706,0;1.48,-9.4206,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.8497,-10.8881,0;1.8524,-5.8216,0;-.1652,-8.8258,0;.5209,-6.9372,0;-.5116,-9.77,0;.1361,-10.545,0;.8297,-8.6514,0;1.1677,-7.7072,0;.8675,-5.9975,0;-4.1316,-11.6663,0;3.3675,-3.9463,0;-.8484,-10.7204,0;.1852,-7.8867,0;1.5125,-6.7686,0;-.8552,-5.6899,0;.8675,-4.2475,0;.8675,-3.2475,0;.8675,-2.2475,0;.8675,-.4975,0;.8675,1.5129,0;-3.4047,-13.316,0;-2.5515,-13.1674,0;4.234,-5.9461,0;4.6669,-5.196,0;-1.0334,-12.1339,0;-1.6359,-11.9116,0;2.8191,-6.2091,0;2.932,-6.8411,0;-1.1318,-8.4373,0;-1.2422,-7.804,0;-.9561,-7.0238,0;-.4636,-6.6113,0;.2892,-11.5802,0;-.2047,-11.9941,0;2.6516,-7.6254,0;2.1577,-8.0391,0;1.6233,-10.4586,0;1.1302,-10.8706,0;1.8009,-9.0371,0;1.9129,-9.6709,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-2.1703,-10.5044,0;1.6808,-5.352,0;.1555,-9.2094,0;1.0134,-6.8513,0;-.9205,-9.4823,0;-3.9596,-11.1968,0;-4.6011,-11.4943,0;-4.3036,-12.1358,0;3.8675,-3.9462,0;2.8675,-3.9464,0;3.3674,-3.4463,0;-.9361,-10.2282,0;-.7607,-11.2127,0;-1.3407,-10.8081,0;-.1971,-8.209,0;.5675,-7.5645,0;-.137,-7.5044,0;1.0432,-6.5961,0;1.9819,-6.941,0;1.685,-6.2992,0;-.9431,-6.1821,0;-.7674,-5.1977,0;-1.3475,-5.602,0;.3675,-4.2475,0;1.3675,-4.2475,0;1.3675,-3.2475,0;.3675,-3.2475,0;.3675,-2.2475,0;1.3675,-2.2475,0;
Duplicates	CHEMBL5196871_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196871_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196871_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196871_p0.sdf