CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05966_m1_s0_p7 (5611)

Formula C₃₃H₄₈NO₃

MW 506.75

InChIKey OHCPNHFLPCVWRG-WWTQOLRBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.51

logP 6.0129

PSA 43.13

MR 155.139

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.64792

PM7_Total_Energy_ev -5767.83049

PM7_Electronic_Energy_ev -60201.63892

PM7_Dipole_Debye 32.52192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.913

PM7_LUMO_Energy_ev -3.612

PM7_COSMO_Area_square_ang 542

PM7_COSMO_Volue_cubic_ang 667.63

PM7_Electron_Affinity_ev 3.612

PM7_Ionization_Energy_ev 9.913

PM7_Energy_Gap_ev 6.301

PM7_Global_Hardness_ev 3.1505

PM7_Global_Softness_ev 0.31740993493096337

PM7_Chemical_Potential_ev -6.7625

PM7_Electronigativity_ev 6.7625

PM7_Back_Donation_Energy_ev -0.787625

PM7_Electrophilicity_ev 7.257801341056975

OPENEYE_Name diethyl-[[4-[2-[(7~{R},8~{R},9~{S},13~{S},14~{S},17~{R})-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-3-methoxy-phenyl]methyl]ammonium

SMILES c1cc(cc2c1C3CCC4(C(C3C(C2)C)CCC4CCOc5ccc(cc5OC)C[NH+](CC)CC)C)O

Canonical_SMILES COc1cc(ccc1OCC[C@H]1CC[C@@H]2[C@@]1(C)CC[C@H]1[C@@H]2[C@H](C)Cc2c1ccc(c2)O)C[NH+](CC)CC

InChI 1/C33H47NO3/c1-6-34(7-2)21-23-8-13-30(31(19-23)36-5)37-17-15-25-9-12-29-32-22(3)18-24-20-26(35)10-11-27(24)28(32)14-16-33(25,29)4/h8,10-11,13,19-20,22,25,28-29,32,35H,6-7,9,12,14-18,21H2,1-5H3/p+1/fC33H48NO3/h34H/q+1

InChI_3D 1S/C33H47NO3/c1-6-34(7-2)21-23-8-13-30(31(19-23)36-5)37-17-15-25-9-12-29-32-22(3)18-24-20-26(35)10-11-27(24)28(32)14-16-33(25,29)4/h8,10-11,13,19-20,22,25,28-29,32,35H,6-7,9,12,14-18,21H2,1-5H3/p+1/t22-,25-,28-,29+,32+,33+/m1/s1

AuxInfo 1/1/N:26,27,24,25,28,31,32,2,16,3,1,15,4,14,30,17,33,13,6,5,29,21,9,8,22,10,7,18,19,11,12,20,23,34,35,36,37/E:(1,2)(6,7)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s5d7;s2d6;s3d5;s4;s6d11;s8;;;s15;s14;s7s14;s15;s18s19;s13s20;s16;s17s19s22;s21;s23;;;;s9;s22;s26;s27;s30;s29s31s32;s10;s12s28;s11s33;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s34;/rC:.8679,1.5135,0;.9775,4.0237,0;0,1.0056,0;1.9619,4.1996,0;.8679,-.4977,0;.6674,5.7309,0;1.7358,1.0056,0;1.7371,0,0;.3285,4.7845,0;;2.3008,5.1459,0;1.6553,5.9164,0;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;4.0711,-1.643,0;5.2163,2.0206,0;-1.9991,6.3915,0;-1.2784,2.4569,0;3.2292,7.7426,0;-.6551,4.6044,0;4.5742,3.7925,0;-1.8189,5.4078,0;-1.4586,3.4406,0;3.9297,4.5571,0;-1.6388,4.4242,0;-.8653,-.5013,0;2.2453,7.5639,0;3.2852,5.3217,0;.8679,2.0135,0;.8089,3.553,0;-.4337,1.2543,0;2.2847,3.8177,0;.8677,-.9977,0;.3429,6.1113,0;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;4.4764,1.0252,0;3.4764,1.5071,0;3.9673,.0885,0;5.5408,3.4103,0;4.5412,-1.4726,0;3.601,-1.8133,0;4.2415,-2.1131,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.5073,6.4816,0;-2.4909,6.3014,0;-2.0892,6.8833,0;-1.7703,2.3669,0;-.7866,2.547,0;-1.1884,1.9651,0;3.3186,7.2507,0;3.1398,8.2346,0;3.7212,7.832,0;-.7452,5.0962,0;-.5651,4.1126,0;4.1919,3.4703,0;4.9565,4.1148,0;-2.3108,5.3178,0;-1.3271,5.4979,0;-.9668,3.5307,0;-1.9504,3.3505,0;4.312,4.8794,0;3.5474,4.2349,0;-.8646,-1.0013,0;-2.1306,4.3341,0;

Duplicates DB05966_m1_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05966_m1_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05966_m1_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05966_m1_s0_p7.sdf

Formula	C₃₃H₄₈NO₃
MW	506.75
InChIKey	OHCPNHFLPCVWRG-WWTQOLRBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.51
logP	6.0129
PSA	43.13
MR	155.139
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.64792
PM7_Total_Energy_ev	-5767.83049
PM7_Electronic_Energy_ev	-60201.63892
PM7_Dipole_Debye	32.52192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.913
PM7_LUMO_Energy_ev	-3.612
PM7_COSMO_Area_square_ang	542
PM7_COSMO_Volue_cubic_ang	667.63
PM7_Electron_Affinity_ev	3.612
PM7_Ionization_Energy_ev	9.913
PM7_Energy_Gap_ev	6.301
PM7_Global_Hardness_ev	3.1505
PM7_Global_Softness_ev	0.31740993493096337
PM7_Chemical_Potential_ev	-6.7625
PM7_Electronigativity_ev	6.7625
PM7_Back_Donation_Energy_ev	-0.787625
PM7_Electrophilicity_ev	7.257801341056975
OPENEYE_Name	diethyl-[[4-[2-[(7~{R},8~{R},9~{S},13~{S},14~{S},17~{R})-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-3-methoxy-phenyl]methyl]ammonium
SMILES	c1cc(cc2c1C3CCC4(C(C3C(C2)C)CCC4CCOc5ccc(cc5OC)C[NH+](CC)CC)C)O
Canonical_SMILES	COc1cc(ccc1OCC[C@H]1CC[C@@H]2[C@@]1(C)CC[C@H]1[C@@H]2[C@H](C)Cc2c1ccc(c2)O)C[NH+](CC)CC
InChI	1/C33H47NO3/c1-6-34(7-2)21-23-8-13-30(31(19-23)36-5)37-17-15-25-9-12-29-32-22(3)18-24-20-26(35)10-11-27(24)28(32)14-16-33(25,29)4/h8,10-11,13,19-20,22,25,28-29,32,35H,6-7,9,12,14-18,21H2,1-5H3/p+1/fC33H48NO3/h34H/q+1
InChI_3D	1S/C33H47NO3/c1-6-34(7-2)21-23-8-13-30(31(19-23)36-5)37-17-15-25-9-12-29-32-22(3)18-24-20-26(35)10-11-27(24)28(32)14-16-33(25,29)4/h8,10-11,13,19-20,22,25,28-29,32,35H,6-7,9,12,14-18,21H2,1-5H3/p+1/t22-,25-,28-,29+,32+,33+/m1/s1
AuxInfo	1/1/N:26,27,24,25,28,31,32,2,16,3,1,15,4,14,30,17,33,13,6,5,29,21,9,8,22,10,7,18,19,11,12,20,23,34,35,36,37/E:(1,2)(6,7)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s5d7;s2d6;s3d5;s4;s6d11;s8;;;s15;s14;s7s14;s15;s18s19;s13s20;s16;s17s19s22;s21;s23;;;;s9;s22;s26;s27;s30;s29s31s32;s10;s12s28;s11s33;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s34;/rC:.8679,1.5135,0;.9775,4.0237,0;0,1.0056,0;1.9619,4.1996,0;.8679,-.4977,0;.6674,5.7309,0;1.7358,1.0056,0;1.7371,0,0;.3285,4.7845,0;;2.3008,5.1459,0;1.6553,5.9164,0;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;4.0711,-1.643,0;5.2163,2.0206,0;-1.9991,6.3915,0;-1.2784,2.4569,0;3.2292,7.7426,0;-.6551,4.6044,0;4.5742,3.7925,0;-1.8189,5.4078,0;-1.4586,3.4406,0;3.9297,4.5571,0;-1.6388,4.4242,0;-.8653,-.5013,0;2.2453,7.5639,0;3.2852,5.3217,0;.8679,2.0135,0;.8089,3.553,0;-.4337,1.2543,0;2.2847,3.8177,0;.8677,-.9977,0;.3429,6.1113,0;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;4.4764,1.0252,0;3.4764,1.5071,0;3.9673,.0885,0;5.5408,3.4103,0;4.5412,-1.4726,0;3.601,-1.8133,0;4.2415,-2.1131,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-1.5073,6.4816,0;-2.4909,6.3014,0;-2.0892,6.8833,0;-1.7703,2.3669,0;-.7866,2.547,0;-1.1884,1.9651,0;3.3186,7.2507,0;3.1398,8.2346,0;3.7212,7.832,0;-.7452,5.0962,0;-.5651,4.1126,0;4.1919,3.4703,0;4.9565,4.1148,0;-2.3108,5.3178,0;-1.3271,5.4979,0;-.9668,3.5307,0;-1.9504,3.3505,0;4.312,4.8794,0;3.5474,4.2349,0;-.8646,-1.0013,0;-2.1306,4.3341,0;
Duplicates	DB05966_m1_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05966_m1_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05966_m1_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05966_m1_s0_p7.sdf