CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189187_p0 (103437)

Formula C₃₀H₃₆N₂O₂

MW 456.63

InChIKey ZIMMLBWISNFYGV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 76

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 5.3777

PSA 45.59

MR 136.29

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.14007

PM7_Total_Energy_ev -5133.27821

PM7_Electronic_Energy_ev -51872.47993

PM7_Dipole_Debye 5.09718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 450.85

PM7_COSMO_Volue_cubic_ang 569.77

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 3.1636540112777136

OPENEYE_Name (1~{S},2~{R},5~{S},6~{R},13~{S},14~{S},16~{R})-14-(dimethylamino)-5-(7-isoquinolyl)-6-methyl-19-oxapentacyclo[14.2.1.0^{1,9}.0^{2,6}.0^{11,16}]nonadeca-9,11-dien-13-ol

SMILES c1cc(cc2c1ccnc2)C3CCC4C3(CCC5=CC6=CC(C(CC67CCC54O7)N(C)C)O)C

Canonical_SMILES CN([C@H]1C[C@@]23CC[C@@]4(O2)C(=CC3=C[C@@H]1O)CC[C@]1([C@H]4CC[C@@H]1c1ccc2c(c1)cncc2)C)C

InChI 1/C30H36N2O2/c1-28-10-8-22-15-23-16-26(33)25(32(2)3)17-29(23)11-12-30(22,34-29)27(28)7-6-24(28)20-5-4-19-9-13-31-18-21(19)14-20/h4-5,9,13-16,18,24-27,33H,6-8,10-12,17H2,1-3H3

InChI_3D 1S/C30H36N2O2/c1-28-10-8-22-15-23-16-26(33)25(32(2)3)17-29(23)11-12-30(22,34-29)27(28)7-6-24(28)20-5-4-19-9-13-31-18-21(19)14-20/h4-5,9,13-16,18,24-27,33H,6-8,10-12,17H2,1-3H3/t24-,25+,26+,27-,28-,29-,30-/m1/s1

AuxInfo 1/0/N:28,29,30,1,2,16,17,14,3,15,18,19,5,4,10,11,20,6,7,9,8,13,12,21,24,22,23,27,25,26,31,32,34,33/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1s3;s4s6d7;s2d4;;;s10d11;d10;s13;s14;;s16;;s18;;s9s16;s11;s17;s20s22;s12s18s20;s13s19s23;s15s21s23;s27;;;s5d6;s24s29s30;s25s26;s22;s1;s2;s3;s4;s5;s6;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;/rC:.8707,-.4993,0;;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-5.0726,3.6779,0;-5.9431,5.1753,0;-5.0756,4.6779,0;-4.2051,3.1805,0;-4.2021,2.1805,0;-3.3346,1.683,0;-.9327,2.6902,0;-1.5229,3.4974,0;-3.3465,5.683,0;-2.4819,6.1856,0;-4.214,6.1805,0;-1.5181,1.8794,0;-5.946,6.1753,0;-2.4731,3.1856,0;-5.0815,6.6779,0;-4.211,5.1805,0;-3.3406,3.683,0;-2.4701,2.1856,0;-2.282,.4457,0;-5.8711,8.9558,0;-7.1946,7.8386,0;3.4848,1.0014,0;-6.2103,8.0151,0;-3.3435,4.683,0;-7.6685,5.8663,0;.8712,-.9993,0;-.4326,-.2506,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;2.614,2.0125,0;-5.5049,3.4266,0;-6.3753,4.924,0;-4.3718,1.7101,0;-4.6948,2.2658,0;-3.0121,1.301,0;-3.6549,1.2991,0;-.5622,3.0258,0;-.5602,2.3567,0;-1.7276,3.9536,0;-1.0907,3.7487,0;-3.0952,5.2508,0;-3.5978,6.1153,0;-2.7332,6.6179,0;-2.2307,5.7533,0;-4.0444,6.6508,0;-3.7213,6.0951,0;-1.7201,1.422,0;-6.1184,6.6447,0;-2.9053,2.9343,0;-4.7612,7.0619,0;-1.7849,.4995,0;-2.2283,-.0514,0;-2.7791,.392,0;-5.4007,8.7862,0;-6.3415,9.1254,0;-5.7015,9.4262,0;-7.2829,8.3307,0;-7.1063,7.3464,0;-7.6868,7.7503,0;-7.8382,5.396,0;

Duplicates ChEBI189187_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189187_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189187_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189187_p0.sdf

Formula	C₃₀H₃₆N₂O₂
MW	456.63
InChIKey	ZIMMLBWISNFYGV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	76
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	5.3777
PSA	45.59
MR	136.29
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.14007
PM7_Total_Energy_ev	-5133.27821
PM7_Electronic_Energy_ev	-51872.47993
PM7_Dipole_Debye	5.09718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	450.85
PM7_COSMO_Volue_cubic_ang	569.77
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	3.1636540112777136
OPENEYE_Name	(1~{S},2~{R},5~{S},6~{R},13~{S},14~{S},16~{R})-14-(dimethylamino)-5-(7-isoquinolyl)-6-methyl-19-oxapentacyclo[14.2.1.0^{1,9}.0^{2,6}.0^{11,16}]nonadeca-9,11-dien-13-ol
SMILES	c1cc(cc2c1ccnc2)C3CCC4C3(CCC5=CC6=CC(C(CC67CCC54O7)N(C)C)O)C
Canonical_SMILES	CN([C@H]1C[C@@]23CC[C@@]4(O2)C(=CC3=C[C@@H]1O)CC[C@]1([C@H]4CC[C@@H]1c1ccc2c(c1)cncc2)C)C
InChI	1/C30H36N2O2/c1-28-10-8-22-15-23-16-26(33)25(32(2)3)17-29(23)11-12-30(22,34-29)27(28)7-6-24(28)20-5-4-19-9-13-31-18-21(19)14-20/h4-5,9,13-16,18,24-27,33H,6-8,10-12,17H2,1-3H3
InChI_3D	1S/C30H36N2O2/c1-28-10-8-22-15-23-16-26(33)25(32(2)3)17-29(23)11-12-30(22,34-29)27(28)7-6-24(28)20-5-4-19-9-13-31-18-21(19)14-20/h4-5,9,13-16,18,24-27,33H,6-8,10-12,17H2,1-3H3/t24-,25+,26+,27-,28-,29-,30-/m1/s1
AuxInfo	1/0/N:28,29,30,1,2,16,17,14,3,15,18,19,5,4,10,11,20,6,7,9,8,13,12,21,24,22,23,27,25,26,31,32,34,33/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1s3;s4s6d7;s2d4;;;s10d11;d10;s13;s14;;s16;;s18;;s9s16;s11;s17;s20s22;s12s18s20;s13s19s23;s15s21s23;s27;;;s5d6;s24s29s30;s25s26;s22;s1;s2;s3;s4;s5;s6;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;/rC:.8707,-.4993,0;;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-5.0726,3.6779,0;-5.9431,5.1753,0;-5.0756,4.6779,0;-4.2051,3.1805,0;-4.2021,2.1805,0;-3.3346,1.683,0;-.9327,2.6902,0;-1.5229,3.4974,0;-3.3465,5.683,0;-2.4819,6.1856,0;-4.214,6.1805,0;-1.5181,1.8794,0;-5.946,6.1753,0;-2.4731,3.1856,0;-5.0815,6.6779,0;-4.211,5.1805,0;-3.3406,3.683,0;-2.4701,2.1856,0;-2.282,.4457,0;-5.8711,8.9558,0;-7.1946,7.8386,0;3.4848,1.0014,0;-6.2103,8.0151,0;-3.3435,4.683,0;-7.6685,5.8663,0;.8712,-.9993,0;-.4326,-.2506,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;2.614,2.0125,0;-5.5049,3.4266,0;-6.3753,4.924,0;-4.3718,1.7101,0;-4.6948,2.2658,0;-3.0121,1.301,0;-3.6549,1.2991,0;-.5622,3.0258,0;-.5602,2.3567,0;-1.7276,3.9536,0;-1.0907,3.7487,0;-3.0952,5.2508,0;-3.5978,6.1153,0;-2.7332,6.6179,0;-2.2307,5.7533,0;-4.0444,6.6508,0;-3.7213,6.0951,0;-1.7201,1.422,0;-6.1184,6.6447,0;-2.9053,2.9343,0;-4.7612,7.0619,0;-1.7849,.4995,0;-2.2283,-.0514,0;-2.7791,.392,0;-5.4007,8.7862,0;-6.3415,9.1254,0;-5.7015,9.4262,0;-7.2829,8.3307,0;-7.1063,7.3464,0;-7.6868,7.7503,0;-7.8382,5.396,0;
Duplicates	ChEBI189187_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189187_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189187_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189187_p0.sdf