CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03860 (4153)

Formula C₃₄H₅₅NO₃

MW 525.81

InChIKey BVVFOLSZMQVDKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 96

Rotat_Bonds 17

Unbranched_Chain 10

Chiral_Centers 6

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.24

logP 7.9948

PSA 60.77

MR 161.035

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.30489

PM7_Total_Energy_ev -5993.50976

PM7_Electronic_Energy_ev -59860.96858

PM7_Dipole_Debye 6.33288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev 0.186

PM7_COSMO_Area_square_ang 610.92

PM7_COSMO_Volue_cubic_ang 717.35

PM7_Electron_Affinity_ev -0.186

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 9.004

PM7_Global_Hardness_ev 4.502

PM7_Global_Softness_ev 0.22212350066637052

PM7_Chemical_Potential_ev -4.316

PM7_Electronigativity_ev 4.316

PM7_Back_Donation_Energy_ev -1.1255

PM7_Electrophilicity_ev 2.068842292314527

OPENEYE_Name ~{N}-butyl-11-[(7~{R},8~{R},9~{S},13~{S},14~{S},17~{S})-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-~{N}-methyl-undecanamide

SMILES c1cc(cc2c1C3CCC4(C(C3C(C2)CCCCCCCCCCC(=O)N(C)CCCC)CCC4O)C)O

Canonical_SMILES CCCCN(C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O)C

InChI 1/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3

InChI_3D 1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1

AuxInfo 1/0/N:20,19,21,24,33,32,31,30,29,28,27,26,25,23,22,2,1,10,11,9,12,34,8,3,16,5,6,4,13,14,17,7,15,18,35,37,38,36/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;;;s10;s9;s4s9;s10;s13s14;s8s15;s11;s12s14s17;s18;;;s7;s16;s20;s22;s23;s25;s26;s27;s28;s29;s30s31;s24;s33;s7s21s34;d7;s6;s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;6.923,-9.5461,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;3.4748,.0023,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;10.9296,-7.3219,0;8.0347,-10.8743,0;6.7505,-8.5611,0;5.1986,.3041,0;10.1628,-7.9638,0;6.5781,-7.5761,0;5.371,-.681,0;6.4057,-6.5911,0;5.5435,-1.666,0;6.2332,-5.6061,0;5.7159,-2.651,0;6.0608,-4.621,0;5.8883,-3.636,0;9.3959,-8.6056,0;8.6291,-9.2475,0;7.8623,-9.8893,0;6.1561,-10.188,0;-.8653,-.5013,0;6.3461,4.3663,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.9151,1.7591,0;3.4764,1.5071,0;3.6452,-.4678,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;10.6087,-6.9385,0;11.2505,-7.7053,0;11.313,-7.001,0;7.5422,-10.9605,0;8.5272,-10.7881,0;8.1209,-11.3668,0;6.258,-8.6473,0;7.2431,-8.4749,0;5.6911,.3903,0;5.1124,.7966,0;10.4837,-8.3472,0;9.8418,-7.5803,0;6.0856,-7.6623,0;7.0706,-7.4899,0;5.8635,-.5947,0;4.8785,-.7672,0;5.9132,-6.6773,0;6.8982,-6.5049,0;6.036,-1.5798,0;5.051,-1.7522,0;5.7407,-5.6923,0;6.7257,-5.5198,0;6.2084,-2.5648,0;5.2234,-2.7372,0;5.5683,-4.7073,0;6.5533,-4.5348,0;6.3809,-3.5498,0;5.3958,-3.7222,0;9.075,-8.2222,0;9.7168,-8.989,0;8.3082,-8.864,0;8.95,-9.6309,0;-.8646,-1.0013,0;6.176,4.8365,0;

Duplicates DB03860

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03860.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03860.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03860.sdf

Formula	C₃₄H₅₅NO₃
MW	525.81
InChIKey	BVVFOLSZMQVDKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	96
Rotat_Bonds	17
Unbranched_Chain	10
Chiral_Centers	6
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.24
logP	7.9948
PSA	60.77
MR	161.035
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.30489
PM7_Total_Energy_ev	-5993.50976
PM7_Electronic_Energy_ev	-59860.96858
PM7_Dipole_Debye	6.33288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	0.186
PM7_COSMO_Area_square_ang	610.92
PM7_COSMO_Volue_cubic_ang	717.35
PM7_Electron_Affinity_ev	-0.186
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	9.004
PM7_Global_Hardness_ev	4.502
PM7_Global_Softness_ev	0.22212350066637052
PM7_Chemical_Potential_ev	-4.316
PM7_Electronigativity_ev	4.316
PM7_Back_Donation_Energy_ev	-1.1255
PM7_Electrophilicity_ev	2.068842292314527
OPENEYE_Name	~{N}-butyl-11-[(7~{R},8~{R},9~{S},13~{S},14~{S},17~{S})-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-~{N}-methyl-undecanamide
SMILES	c1cc(cc2c1C3CCC4(C(C3C(C2)CCCCCCCCCCC(=O)N(C)CCCC)CCC4O)C)O
Canonical_SMILES	CCCCN(C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O)C
InChI	1/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3
InChI_3D	1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1
AuxInfo	1/0/N:20,19,21,24,33,32,31,30,29,28,27,26,25,23,22,2,1,10,11,9,12,34,8,3,16,5,6,4,13,14,17,7,15,18,35,37,38,36/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;;;s10;s9;s4s9;s10;s13s14;s8s15;s11;s12s14s17;s18;;;s7;s16;s20;s22;s23;s25;s26;s27;s28;s29;s30s31;s24;s33;s7s21s34;d7;s6;s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;6.923,-9.5461,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;3.4748,.0023,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;10.9296,-7.3219,0;8.0347,-10.8743,0;6.7505,-8.5611,0;5.1986,.3041,0;10.1628,-7.9638,0;6.5781,-7.5761,0;5.371,-.681,0;6.4057,-6.5911,0;5.5435,-1.666,0;6.2332,-5.6061,0;5.7159,-2.651,0;6.0608,-4.621,0;5.8883,-3.636,0;9.3959,-8.6056,0;8.6291,-9.2475,0;7.8623,-9.8893,0;6.1561,-10.188,0;-.8653,-.5013,0;6.3461,4.3663,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.9151,1.7591,0;3.4764,1.5071,0;3.6452,-.4678,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;10.6087,-6.9385,0;11.2505,-7.7053,0;11.313,-7.001,0;7.5422,-10.9605,0;8.5272,-10.7881,0;8.1209,-11.3668,0;6.258,-8.6473,0;7.2431,-8.4749,0;5.6911,.3903,0;5.1124,.7966,0;10.4837,-8.3472,0;9.8418,-7.5803,0;6.0856,-7.6623,0;7.0706,-7.4899,0;5.8635,-.5947,0;4.8785,-.7672,0;5.9132,-6.6773,0;6.8982,-6.5049,0;6.036,-1.5798,0;5.051,-1.7522,0;5.7407,-5.6923,0;6.7257,-5.5198,0;6.2084,-2.5648,0;5.2234,-2.7372,0;5.5683,-4.7073,0;6.5533,-4.5348,0;6.3809,-3.5498,0;5.3958,-3.7222,0;9.075,-8.2222,0;9.7168,-8.989,0;8.3082,-8.864,0;8.95,-9.6309,0;-.8646,-1.0013,0;6.176,4.8365,0;
Duplicates	DB03860
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03860.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03860.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03860.sdf