CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110545_s0 (11407)

Formula C₃₇H₅₈N₂O₃

MW 578.88

InChIKey JUFZGOUKUBNWEH-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 105

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.58

logP 9.2663

PSA 70.59

MR 174.346

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.00279

PM7_Total_Energy_ev -6585.29797

PM7_Electronic_Energy_ev -79353.23318

PM7_Dipole_Debye 4.47726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.616

PM7_LUMO_Energy_ev 0.404

PM7_COSMO_Area_square_ang 559.2

PM7_COSMO_Volue_cubic_ang 755.85

PM7_Electron_Affinity_ev -0.404

PM7_Ionization_Energy_ev 7.616

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -3.606

PM7_Electronigativity_ev 3.606

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 1.6213511221945136

OPENEYE_Name (1~{S},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-1-isopropyl-9-[2-(4-methoxyphenyl)hydrazino]-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid

SMILES c1cc(ccc1NNC2CCC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C(C)C)C)OC

Canonical_SMILES COc1ccc(cc1)NN[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@]1([C@H]2[C@@H](CC1)C(C)C)C(=O)O)C)C

InChI 1/C37H58N2O3/c1-23(2)26-15-20-37(32(40)41)22-21-35(6)27(31(26)37)13-14-29-34(5)18-17-30(33(3,4)28(34)16-19-36(29,35)7)39-38-24-9-11-25(42-8)12-10-24/h9-12,23,26-31,38-39H,13-22H2,1-8H3,(H,40,41)/f/h40H

InChI_3D 1S/C37H58N2O3/c1-23(2)26-15-20-37(32(40)41)22-21-35(6)27(31(26)37)13-14-29-34(5)18-17-30(33(3,4)28(34)16-19-36(29,35)7)39-38-24-9-11-25(42-8)12-10-24/h9-12,23,26-31,38-39H,13-22H2,1-8H3,(H,40,41)/t26-,27+,28-,29+,30-,31-,34-,35+,36+,37+/m0/s1

AuxInfo 1/1/N:34,35,32,33,30,29,31,36,1,2,3,4,8,9,11,10,12,16,15,13,17,14,37,5,6,22,18,20,19,23,21,7,28,26,25,27,24,38,39,40,41,42/E:(1,2)(3,4)(9,10)(11,12)(40,41)/F:34,35,32,33,30,29,31,36,1,2,3,4,8,9,11,10,12,16,15,13,17,14,37,5,6,22,18,20,19,23,21,7,28,26,25,27,24,38,39,41,40,42/E:(1,2)(3,4)(9,10)(11,12)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;;;s11;;s10;s12;s14;s8;s9;s10;s18;s11s21;s12;s7s13s14s21;s17s18;s16s19s20;s15s19s25;s20s23;s25;s26;s27;s28;s28;;;;s22s34s35;s5;s23s38;d7;s7;s6s36;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s38;s39;s41;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.2253,-9.734,0;-2.6899,-5.3905,0;-2.0471,-4.6245,0;.9073,-5.1454,0;-4.2657,-8.0924,0;-.1188,-2.3264,0;-3.4367,-8.6516,0;-1.6639,-8.2096,0;.2645,-5.9115,0;-.7616,-3.0924,0;-1.0211,-7.4436,0;-2.3479,-6.3302,0;-1.0623,-4.7981,0;.5653,-4.2057,0;-2.9907,-7.0963,0;-3.9901,-7.1312,0;.866,-2.5,0;-2.6487,-8.036,0;-1.3631,-6.5039,0;-.4195,-4.0321,0;-.7203,-5.7378,0;1.208,-3.4397,0;-1.7051,-5.5642,0;-.0775,-4.9718,0;-.1218,-7.3823,0;2.7236,-2.5647,0;2.3329,-4.7803,0;-5.5399,-5.8425,0;-6.6983,-6.6536,0;-.866,3.5104,0;-5.7135,-6.8273,0;0,-1,0;.866,-1.5,0;-2.9447,-10.4286,0;-1.2641,-10.0096,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1229,-5.6405,0;-3.0113,-5.0075,0;-2.4802,-4.3745,0;-1.8761,-4.1546,0;1.3403,-4.8954,0;1.2287,-5.5284,0;-4.5005,-8.5339,0;-4.7293,-7.9051,0;-.5518,-2.0764,0;.0522,-1.8565,0;-3.0894,-9.0113,0;-3.7581,-9.0346,0;-1.2309,-8.4596,0;-1.8349,-8.6795,0;.6975,-6.1615,0;.0935,-6.3813,0;-1.1946,-3.3424,0;-1.083,-2.7094,0;-.5881,-7.1936,0;-.6997,-7.8266,0;-2.1769,-6.8001,0;-1.2333,-4.3283,0;.3942,-3.7359,0;-3.2099,-6.6469,0;-3.9552,-6.6324,0;1.3584,-2.4132,0;-2.175,-5.7352,0;-1.2353,-5.3932,0;-1.8761,-5.0943,0;-.5474,-5.1428,0;.3923,-4.8008,0;.0935,-5.4416,0;.3481,-7.2113,0;-.5916,-7.5533,0;.0492,-7.8521,0;2.4736,-2.1317,0;2.9736,-2.9977,0;3.1566,-2.3147,0;2.7159,-4.4589,0;1.9499,-5.1017,0;2.6543,-5.1633,0;-6.0323,-5.7557,0;-5.0475,-5.9293,0;-5.453,-5.3501,0;-6.7851,-7.146,0;-6.6115,-6.1612,0;-7.1907,-6.5668,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-5.8003,-7.3197,0;-.433,-1.25,0;1.299,-1.25,0;-1.1431,-10.4948,0;

Duplicates CHEMBL110545_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110545_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110545_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110545_s0.sdf

Formula	C₃₇H₅₈N₂O₃
MW	578.88
InChIKey	JUFZGOUKUBNWEH-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	105
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.58
logP	9.2663
PSA	70.59
MR	174.346
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.00279
PM7_Total_Energy_ev	-6585.29797
PM7_Electronic_Energy_ev	-79353.23318
PM7_Dipole_Debye	4.47726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.616
PM7_LUMO_Energy_ev	0.404
PM7_COSMO_Area_square_ang	559.2
PM7_COSMO_Volue_cubic_ang	755.85
PM7_Electron_Affinity_ev	-0.404
PM7_Ionization_Energy_ev	7.616
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-3.606
PM7_Electronigativity_ev	3.606
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	1.6213511221945136
OPENEYE_Name	(1~{S},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-1-isopropyl-9-[2-(4-methoxyphenyl)hydrazino]-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid
SMILES	c1cc(ccc1NNC2CCC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)O)C(C)C)C)OC
Canonical_SMILES	COc1ccc(cc1)NN[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@]1([C@H]2[C@@H](CC1)C(C)C)C(=O)O)C)C
InChI	1/C37H58N2O3/c1-23(2)26-15-20-37(32(40)41)22-21-35(6)27(31(26)37)13-14-29-34(5)18-17-30(33(3,4)28(34)16-19-36(29,35)7)39-38-24-9-11-25(42-8)12-10-24/h9-12,23,26-31,38-39H,13-22H2,1-8H3,(H,40,41)/f/h40H
InChI_3D	1S/C37H58N2O3/c1-23(2)26-15-20-37(32(40)41)22-21-35(6)27(31(26)37)13-14-29-34(5)18-17-30(33(3,4)28(34)16-19-36(29,35)7)39-38-24-9-11-25(42-8)12-10-24/h9-12,23,26-31,38-39H,13-22H2,1-8H3,(H,40,41)/t26-,27+,28-,29+,30-,31-,34-,35+,36+,37+/m0/s1
AuxInfo	1/1/N:34,35,32,33,30,29,31,36,1,2,3,4,8,9,11,10,12,16,15,13,17,14,37,5,6,22,18,20,19,23,21,7,28,26,25,27,24,38,39,40,41,42/E:(1,2)(3,4)(9,10)(11,12)(40,41)/F:34,35,32,33,30,29,31,36,1,2,3,4,8,9,11,10,12,16,15,13,17,14,37,5,6,22,18,20,19,23,21,7,28,26,25,27,24,38,39,41,40,42/E:(1,2)(3,4)(9,10)(11,12)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;;;s11;;s10;s12;s14;s8;s9;s10;s18;s11s21;s12;s7s13s14s21;s17s18;s16s19s20;s15s19s25;s20s23;s25;s26;s27;s28;s28;;;;s22s34s35;s5;s23s38;d7;s7;s6s36;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s38;s39;s41;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.2253,-9.734,0;-2.6899,-5.3905,0;-2.0471,-4.6245,0;.9073,-5.1454,0;-4.2657,-8.0924,0;-.1188,-2.3264,0;-3.4367,-8.6516,0;-1.6639,-8.2096,0;.2645,-5.9115,0;-.7616,-3.0924,0;-1.0211,-7.4436,0;-2.3479,-6.3302,0;-1.0623,-4.7981,0;.5653,-4.2057,0;-2.9907,-7.0963,0;-3.9901,-7.1312,0;.866,-2.5,0;-2.6487,-8.036,0;-1.3631,-6.5039,0;-.4195,-4.0321,0;-.7203,-5.7378,0;1.208,-3.4397,0;-1.7051,-5.5642,0;-.0775,-4.9718,0;-.1218,-7.3823,0;2.7236,-2.5647,0;2.3329,-4.7803,0;-5.5399,-5.8425,0;-6.6983,-6.6536,0;-.866,3.5104,0;-5.7135,-6.8273,0;0,-1,0;.866,-1.5,0;-2.9447,-10.4286,0;-1.2641,-10.0096,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1229,-5.6405,0;-3.0113,-5.0075,0;-2.4802,-4.3745,0;-1.8761,-4.1546,0;1.3403,-4.8954,0;1.2287,-5.5284,0;-4.5005,-8.5339,0;-4.7293,-7.9051,0;-.5518,-2.0764,0;.0522,-1.8565,0;-3.0894,-9.0113,0;-3.7581,-9.0346,0;-1.2309,-8.4596,0;-1.8349,-8.6795,0;.6975,-6.1615,0;.0935,-6.3813,0;-1.1946,-3.3424,0;-1.083,-2.7094,0;-.5881,-7.1936,0;-.6997,-7.8266,0;-2.1769,-6.8001,0;-1.2333,-4.3283,0;.3942,-3.7359,0;-3.2099,-6.6469,0;-3.9552,-6.6324,0;1.3584,-2.4132,0;-2.175,-5.7352,0;-1.2353,-5.3932,0;-1.8761,-5.0943,0;-.5474,-5.1428,0;.3923,-4.8008,0;.0935,-5.4416,0;.3481,-7.2113,0;-.5916,-7.5533,0;.0492,-7.8521,0;2.4736,-2.1317,0;2.9736,-2.9977,0;3.1566,-2.3147,0;2.7159,-4.4589,0;1.9499,-5.1017,0;2.6543,-5.1633,0;-6.0323,-5.7557,0;-5.0475,-5.9293,0;-5.453,-5.3501,0;-6.7851,-7.146,0;-6.6115,-6.1612,0;-7.1907,-6.5668,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-5.8003,-7.3197,0;-.433,-1.25,0;1.299,-1.25,0;-1.1431,-10.4948,0;
Duplicates	CHEMBL110545_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110545_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110545_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110545_s0.sdf