CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05966_m1_s0_p0 (5610)

Formula C₃₃H₄₇NO₃

MW 505.74

InChIKey OHCPNHFLPCVWRG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.51

logP 7.43

PSA 41.93

MR 153.881

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.27838

PM7_Total_Energy_ev -5760.06339

PM7_Electronic_Energy_ev -59575.50435

PM7_Dipole_Debye 4.11188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.425

PM7_LUMO_Energy_ev 0.2

PM7_COSMO_Area_square_ang 539.53

PM7_COSMO_Volue_cubic_ang 664.53

PM7_Electron_Affinity_ev -0.2

PM7_Ionization_Energy_ev 8.425

PM7_Energy_Gap_ev 8.625

PM7_Global_Hardness_ev 4.3125

PM7_Global_Softness_ev 0.2318840579710145

PM7_Chemical_Potential_ev -4.1125

PM7_Electronigativity_ev 4.1125

PM7_Back_Donation_Energy_ev -1.078125

PM7_Electrophilicity_ev 1.9608876811594202

OPENEYE_Name (7~{R},8~{R},9~{S},13~{S},14~{S},17~{R})-17-[2-[4-(diethylaminomethyl)-2-methoxy-phenoxy]ethyl]-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

SMILES c1cc(cc2c1C3CCC4(C(C3C(C2)C)CCC4CCOc5ccc(cc5OC)CN(CC)CC)C)O

Canonical_SMILES CCN(Cc1ccc(c(c1)OC)OCC[C@H]1CC[C@@H]2[C@@]1(C)CC[C@H]1[C@@H]2[C@H](C)Cc2c1ccc(c2)O)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

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/t22-,25-,28-,29+,32+,33+/m1/s1

AuxInfo 1/0/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)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.9345,5.9477,0;-2.3104,2.5403,0;1.3457,7.6205,0;-.6551,4.6044,0;4.5742,3.7925,0;-2.2866,5.186,0;-1.9746,3.4823,0;3.9297,4.5571,0;-1.6388,4.4242,0;-.8653,-.5013,0;1.9924,6.8578,0;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;-2.5536,6.2717,0;-3.3154,5.6238,0;-3.2584,6.3286,0;-1.8394,2.3724,0;-2.7813,2.7082,0;-2.4783,2.0694,0;.9644,7.2972,0;1.7271,7.9439,0;1.0223,8.0019,0;-.7452,5.0962,0;-.5651,4.1126,0;4.1919,3.4703,0;4.9565,4.1148,0;-2.6675,4.8621,0;-1.9057,5.5099,0;-1.5036,3.3144,0;-2.4455,3.6502,0;3.5474,4.2349,0;4.312,4.8794,0;-.8646,-1.0013,0;

Duplicates DB05966_m1_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05966_m1_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05966_m1_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05966_m1_s0_p0.sdf

Formula	C₃₃H₄₇NO₃
MW	505.74
InChIKey	OHCPNHFLPCVWRG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.51
logP	7.43
PSA	41.93
MR	153.881
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.27838
PM7_Total_Energy_ev	-5760.06339
PM7_Electronic_Energy_ev	-59575.50435
PM7_Dipole_Debye	4.11188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.425
PM7_LUMO_Energy_ev	0.2
PM7_COSMO_Area_square_ang	539.53
PM7_COSMO_Volue_cubic_ang	664.53
PM7_Electron_Affinity_ev	-0.2
PM7_Ionization_Energy_ev	8.425
PM7_Energy_Gap_ev	8.625
PM7_Global_Hardness_ev	4.3125
PM7_Global_Softness_ev	0.2318840579710145
PM7_Chemical_Potential_ev	-4.1125
PM7_Electronigativity_ev	4.1125
PM7_Back_Donation_Energy_ev	-1.078125
PM7_Electrophilicity_ev	1.9608876811594202
OPENEYE_Name	(7~{R},8~{R},9~{S},13~{S},14~{S},17~{R})-17-[2-[4-(diethylaminomethyl)-2-methoxy-phenoxy]ethyl]-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILES	c1cc(cc2c1C3CCC4(C(C3C(C2)C)CCC4CCOc5ccc(cc5OC)CN(CC)CC)C)O
Canonical_SMILES	CCN(Cc1ccc(c(c1)OC)OCC[C@H]1CC[C@@H]2[C@@]1(C)CC[C@H]1[C@@H]2[C@H](C)Cc2c1ccc(c2)O)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
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/t22-,25-,28-,29+,32+,33+/m1/s1
AuxInfo	1/0/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)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.9345,5.9477,0;-2.3104,2.5403,0;1.3457,7.6205,0;-.6551,4.6044,0;4.5742,3.7925,0;-2.2866,5.186,0;-1.9746,3.4823,0;3.9297,4.5571,0;-1.6388,4.4242,0;-.8653,-.5013,0;1.9924,6.8578,0;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;-2.5536,6.2717,0;-3.3154,5.6238,0;-3.2584,6.3286,0;-1.8394,2.3724,0;-2.7813,2.7082,0;-2.4783,2.0694,0;.9644,7.2972,0;1.7271,7.9439,0;1.0223,8.0019,0;-.7452,5.0962,0;-.5651,4.1126,0;4.1919,3.4703,0;4.9565,4.1148,0;-2.6675,4.8621,0;-1.9057,5.5099,0;-1.5036,3.3144,0;-2.4455,3.6502,0;3.5474,4.2349,0;4.312,4.8794,0;-.8646,-1.0013,0;
Duplicates	DB05966_m1_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05966_m1_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05966_m1_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05966_m1_s0_p0.sdf